Gaussian 16 GINC-PAUL03 MR11XIBY Title AS64L-G16RevC.02 1-Apr-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 25 25 45 45 571 (5D, 7F) def2TZVPP 69 69 C1[X(C12H12N)] C1[X(C12H12N)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 158.13509999999997 1 1 AuxInfo=1/0/N:22,20,12,18,10,1,2,13,5,6,4,3,17/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25nC3C3C3C3C3C3HHHC3HC3C3HHHNCHC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s1;s2;s4;s5;s10;s12;s10;s12;s13;s3s7s13;s6;s18;s18;s20;s20;s22;s22;s18;/rC:.603,1.8994,-.0117;-.7621,1.9427,-.0283;-1.4693,.7306,-.0175;-.7872,-.5066,.0079;.6271,-.5011,.0219;1.3261,.6758,.0125;-3.3207,1.5969,-.0471;1.1598,2.8282,-.0162;-1.2926,2.8859,-.0463;-1.5524,-1.688,.0167;1.1521,-1.4478,.0348;-2.9279,-1.6446,.0018;-3.5579,-.4079,-.0215;-1.0393,-2.6414,.0355;-3.5264,-2.5422,.0081;-4.6318,-.2916,-.0336;-2.8369,.7066,-.0299;2.8357,.7204,-.0014;3.1599,.9731,-1.015;3.4963,-.5495,.4418;3.3302,-.8397,1.475;4.2574,-1.3015,-.3369;4.7293,-2.2009,.0338;4.4492,-1.0334,-1.3691;3.1552,1.5484,.6374; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-13111413/Gau-3822439.inp" -scrdir="/work/mr11xiby-G16-13111413/" Mem=187GB CPU=46-109 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/6-IQ_C3H5_neu.chk # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 7 10 10 12 12 13 13 18 18 18 20 20 22 22 2 6 8 3 9 4 17 5 10 6 11 18 17 12 14 13 15 16 17 19 20 25 21 22 23 24 1.3659 1.4215 1.0829 1.4033 1.0823 1.413 1.3678 1.4143 1.4076 1.3689 1.0826 1.5102 1.0134 1.3763 1.0829 1.3882 1.0788 1.0802 1.3274 1.0937 1.4986 1.0935 1.086 1.3233 1.0812 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 10 10 13 12 12 16 3 3 7 6 6 6 19 19 20 18 18 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 22 22 22 6 8 8 3 9 9 4 17 17 5 10 10 6 11 11 5 18 18 12 14 14 13 15 15 16 17 17 7 13 13 19 20 25 20 25 25 21 22 22 23 24 24 122.4077 119.1173 118.475 118.4346 121.1799 120.3853 120.8734 121.2602 117.8663 118.6488 118.2024 123.1487 120.9265 118.792 120.2807 118.7089 118.876 122.4032 121.1202 118.78 120.0998 118.8039 121.8846 119.3115 123.1772 120.1068 116.716 117.5229 123.9002 118.5768 108.1572 114.3886 108.0004 109.8257 106.2512 109.8817 116.1271 124.1327 119.737 121.4635 121.4479 117.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 8 8 2 2 8 8 1 1 9 9 2 2 17 17 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 1 5 5 5 4 4 14 14 10 10 15 15 12 12 16 16 6 6 19 19 25 25 18 18 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 18 18 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 18 18 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 20 20 22 22 22 22 3 9 3 9 5 18 5 18 4 17 4 17 5 10 5 10 7 13 7 13 6 11 6 11 12 14 12 14 1 18 1 18 19 20 25 19 20 25 13 15 13 15 16 17 16 17 3 7 3 7 21 22 21 22 21 22 23 24 23 24 0.1665 179.9849 -179.7834 0.0351 -0.1209 178.6544 179.8293 -1.3954 -0.094 179.8485 -179.914 0.0285 -0.0205 -179.9568 -179.965 0.0988 -0.0084 179.9571 179.9358 -0.0987 0.0678 -179.6064 -179.9992 0.3266 -0.0334 179.9595 -179.9666 0.0263 -0.0008 -178.7306 179.6685 0.9387 -75.076 162.1999 39.521 103.6517 -19.0723 -141.7513 -0.0384 179.9848 179.9688 -0.008 -179.9609 0.0439 0.0164 -179.9787 0.0266 179.9917 -179.9689 -0.0038 -64.5484 116.1128 173.637 -5.7017 57.1039 -122.2349 178.7878 -0.1101 -0.5285 -179.4264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 648 A 571 A 867 648 715.8448641337 25 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00290 0.01542 0.01842 0.01943 0.01971 0.02014 0.02063 0.02146 0.02186 0.02222 0.02239 0.02287 0.02321 0.02339 0.02365 0.02406 0.02488 0.03086 0.04010 0.04682 0.06357 0.10394 0.13471 0.14782 0.15963 0.15997 0.15999 0.16000 0.16000 0.16001 0.16019 0.16055 0.16091 0.21364 0.21985 0.22073 0.22420 0.22897 0.23314 0.24229 0.24698 0.25461 0.32146 0.33233 0.34265 0.34451 0.34720 0.35273 0.35572 0.35648 0.35713 0.35748 0.35782 0.35899 0.36130 0.36249 0.40628 0.41889 0.42150 0.42874 0.45430 0.46938 0.47728 0.49680 0.51011 0.53721 0.57808 0.63111 -1.28745948e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.59077 2.68238 2.04471 2.64667 2.04461 2.68598 2.58870 2.66915 2.65956 2.59616 2.04321 2.85634 1.91284 2.60790 2.04454 2.62173 2.03850 2.03978 2.51945 2.06792 2.83281 2.06700 2.05165 2.50506 2.04298 2.04722 2.13512 2.07745 2.07062 2.07159 2.11016 2.10143 2.10628 2.12050 2.05640 2.06901 2.06245 2.15173 2.11404 2.07456 2.09457 2.07032 2.08045 2.13219 2.11305 2.07528 2.09486 2.07783 2.12319 2.08216 2.15058 2.09499 2.03761 2.05284 2.16165 2.06869 1.88695 2.00199 1.88637 1.91629 1.84904 1.91672 2.02390 2.17141 2.08780 2.12103 2.12312 2.03889 0.00300 3.14080 -3.13710 0.00069 -0.00337 3.11616 3.13674 -0.02691 -0.00106 3.13912 -3.13887 0.00130 -0.00046 -3.14138 -3.14069 0.00158 0.00053 3.14118 3.14075 -0.00179 0.00008 -3.13788 3.14096 0.00301 -0.00033 3.14105 -3.14121 0.00016 0.00175 -3.11710 3.13966 0.02081 -1.36325 2.77546 0.63088 1.75547 -0.38901 -2.53359 -0.00083 3.14123 3.14099 -0.00015 -3.14098 0.00071 0.00017 -3.14134 0.00064 3.14128 -3.14087 -0.00023 -1.13821 2.01571 3.01637 -0.11290 0.98996 -2.13931 3.11915 -0.00311 -0.00970 -3.13196 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00012 0.00016 0.00012 0.00015 0.00013 0.00016 -0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00003 0.00026 0.00023 0.00024 0.00027 0.00025 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 0.00008 0.00009 0.00006 0.00010 0.00008 0.00005 -0.00005 0.00003 -0.00008 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00021 0.00019 0.00020 0.00022 0.00020 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 0.00024 0.00020 0.00022 0.00023 0.00024 -0.00000 -0.00006 0.00001 -0.00005 2.59077 2.68237 2.04471 2.64666 2.04461 2.68599 2.58867 2.66914 2.65955 2.59617 2.04321 2.85633 1.91285 2.60790 2.04454 2.62172 2.03850 2.03978 2.51944 2.06792 2.83280 2.06701 2.05166 2.50505 2.04298 2.04722 2.13513 2.07743 2.07063 2.07159 2.11014 2.10144 2.10628 2.12051 2.05640 2.06901 2.06244 2.15173 2.11405 2.07457 2.09456 2.07031 2.08046 2.13219 2.11306 2.07528 2.09485 2.07782 2.12318 2.08218 2.15060 2.09499 2.03760 2.05284 2.16166 2.06868 1.88696 2.00201 1.88637 1.91630 1.84902 1.91670 2.02391 2.17142 2.08780 2.12103 2.12312 2.03889 0.00301 3.14081 -3.13710 0.00070 -0.00337 3.11617 3.13674 -0.02690 -0.00106 3.13912 -3.13888 0.00130 -0.00046 -3.14138 -3.14069 0.00158 0.00053 3.14118 3.14075 -0.00179 0.00008 -3.13786 3.14096 0.00302 -0.00033 3.14105 -3.14121 0.00016 0.00174 -3.11712 3.13964 0.02078 -1.36304 2.77565 0.63107 1.75569 -0.38881 -2.53338 -0.00083 3.14123 3.14099 -0.00014 -3.14097 0.00071 0.00017 -3.14134 0.00064 3.14127 -3.14087 -0.00023 -1.13798 2.01595 3.01658 -0.11268 0.99019 -2.13907 3.11915 -0.00317 -0.00968 -3.13201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000721 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.477712e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 7 10 10 12 12 13 13 18 18 18 20 20 22 22 2 6 8 3 9 4 17 5 10 6 11 18 17 12 14 13 15 16 17 19 20 25 21 22 23 24 1.371 1.4195 1.082 1.4006 1.082 1.4214 1.3699 1.4125 1.4074 1.3738 1.0812 1.5115 1.0122 1.38 1.0819 1.3874 1.0787 1.0794 1.3332 1.0943 1.4991 1.0938 1.0857 1.3256 1.0811 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 10 10 13 12 12 16 3 3 7 6 6 6 19 19 20 18 18 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 22 22 22 6 8 8 3 9 9 4 17 17 5 10 10 6 11 11 5 18 18 12 14 14 13 15 15 16 17 17 7 13 13 19 20 25 20 25 25 21 22 22 23 24 24 122.3333 119.0291 118.6375 118.6934 120.9034 120.4029 120.6812 121.4957 117.8231 118.5455 118.1695 123.2849 121.1257 118.8638 120.0102 118.6206 119.201 122.1657 121.0688 118.9045 120.0267 119.0509 121.6499 119.2992 123.2193 120.0342 116.7465 117.6191 123.8534 118.5275 108.1145 114.7053 108.0811 109.7955 105.942 109.8197 115.9611 124.4128 119.6223 121.526 121.6456 116.8197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 8 8 2 2 8 8 1 1 9 9 2 2 17 17 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 1 5 5 5 4 4 14 14 10 10 15 15 12 12 16 16 6 6 19 19 25 25 18 18 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 18 18 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 18 18 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 20 20 22 22 22 3 9 3 9 5 18 5 18 4 17 4 17 5 10 5 10 7 13 7 13 6 11 6 11 12 14 12 14 1 18 1 18 19 20 25 19 20 25 13 15 13 15 16 17 16 17 3 7 3 7 21 22 21 22 21 22 23 24 23 0.1722 179.9546 -179.7427 0.0397 -0.1933 178.543 179.7219 -1.5418 -0.0607 179.8584 -179.8443 0.0748 -0.0261 -179.9878 -179.948 0.0903 0.0306 179.9762 179.9519 -0.1025 0.0044 -179.7873 179.9639 0.1722 -0.0186 179.9689 -179.9783 0.0092 0.1001 -178.5968 179.8894 1.1925 -78.1087 159.022 36.1466 100.5809 -22.2885 -145.1638 -0.0474 179.9791 179.9652 -0.0083 -179.9647 0.0406 0.0095 -179.9853 0.0367 179.9818 -179.9584 -0.0133 -65.2145 115.4917 172.8254 -6.4684 56.7203 -122.5735 178.7141 -0.1784 -0.5555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 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22 23 24 25 C C C C C C H H H C H C C H H H N C H C H C H H H -0.088039 -0.109657 0.083336 0.021048 -0.071345 -0.027958 0.201429 0.163944 0.150220 -0.030241 0.153857 -0.128099 0.067406 0.168099 0.179555 0.189179 -0.063455 -0.047688 0.100295 -0.188973 0.138277 -0.204384 0.128392 0.105796 0.109004 1.00000 -14.57979 -10.41581 -10.40544 -10.37349 -10.36505 -10.35855 -10.34439 -10.34182 -10.34137 -10.33201 -10.30279 -10.28377 -10.27002 -1.18588 -1.03269 -0.99839 -0.95487 -0.92079 -0.89628 -0.84582 -0.83004 -0.80728 -0.78026 -0.73166 -0.71013 -0.68621 -0.66607 -0.65872 -0.62840 -0.62295 -0.61081 -0.59902 -0.58193 -0.57451 -0.55853 -0.54941 -0.52269 -0.51486 -0.51197 -0.49441 -0.48945 -0.45844 -0.42264 -0.40387 -0.37589 -0.25029 -0.19419 -0.16180 -0.12885 -0.10536 -0.09265 -0.07958 -0.06675 -0.06322 -0.05277 -0.04430 -0.03735 -0.02956 -0.02244 -0.00202 0.00207 0.00738 0.01318 0.02210 0.03233 0.03537 0.03914 0.04772 0.04984 0.05299 0.07228 0.07779 0.08137 0.09092 0.09424 0.09706 0.11091 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Mulliken 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 C C C C C C H H H C H C C H H H N C H C H C H H H -0.084883 -0.110128 0.081417 0.021972 -0.073012 -0.026233 0.200668 0.163975 0.150217 -0.030654 0.154763 -0.127059 0.066638 0.168716 0.179174 0.189554 -0.064546 -0.051327 0.100701 -0.184242 0.136419 -0.205330 0.128915 0.106530 0.107757 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8178 0.8210 -0.1182 6.8681 -27.5308 -54.1288 -76.2166 -0.8999 -0.7464 -0.3282 25.0946 -1.5034 -23.5912 -0.8999 -0.7464 -0.3282 -124.6287 6.3636 -0.3739 -22.6782 -5.6464 -5.9757 6.0605 -0.1542 0.9841 -0.2109 -2239.5386 -654.5136 -112.8267 -65.2732 -30.3051 8.6603 -2.0765 -3.0947 -1.0793 -469.9191 -496.5444 -160.9283 -0.6195 4.5180 -6.5879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -519.2673422 9.256E-9 3.714E-6 18.6580017,-1.1146777,-17.543324,-0.667334,-0.5278088,-0.1125505 C01 [X(C12H12N1)] -2.6822577 0.3237612 -0.0463265 0.000005406 -0.000011004 -0.000000430 -0.000003239 -0.000001252 0.000000201 -0.000014106 0.000005097 -0.000000126 0.000005624 -0.000005008 0.000000190 -0.000006928 -0.000001167 0.000001016 0.000000168 0.000009675 -0.000000273 -0.000001908 0.000001002 -0.000000039 -0.000001873 0.000003165 0.000000216 0.000002307 0.000001422 0.000000042 0.000000811 0.000009401 -0.000000106 0.000001759 -0.000000529 -0.000000519 -0.000005354 0.000000218 -0.000000211 0.000003333 0.000000154 -0.000000187 -0.000000384 -0.000002042 -0.000000179 0.000002199 -0.000000795 -0.000000254 -0.000000541 0.000002665 -0.000000134 0.000012861 -0.000007397 -0.000000053 -0.000001461 -0.000003618 -0.000000492 -0.000000359 0.000000028 0.000000429 0.000002081 -0.000000121 -0.000001441 -0.000001377 -0.000001629 0.000000013 0.000002342 0.000002947 0.000001856 -0.000001050 -0.000000896 0.000000411 -0.000001546 -0.000000148 -0.000000341 0.000001234 -0.000000170 0.000000411 158.13509999999997 AuxInfo=1/0/N:22,20,12,18,10,1,2,13,5,6,4,3,17/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25nC3C3C3C3C3C3HHHC3HC3C3HHHNCHC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s1;s2;s4;s5;s10;s12;s10;s12;s13;s3s7s13;s6;s18;s18;s20;s20;s22;s22;s18;/rC:.6043,1.9043,.0002;-.7661,1.9443,-.0041;-1.474,.7358,-.0079;-.7859,-.5079,-.0087;.6266,-.4977,-.0061;1.3282,.6834,-.0027;-3.3305,1.5961,-.008;1.1566,2.8347,.0074;-1.2945,2.8884,-.001;-1.5498,-1.6899,-.0128;1.1553,-1.4408,-.0101;-2.9291,-1.6464,-.0157;-3.5643,-.413,-.0134;-1.0381,-2.6432,-.014;-3.5238,-2.5464,-.0192;-4.6378,-.3007,-.0149;-2.8436,.7087,-.0093;2.839,.7219,-.0312;3.1546,.936,-1.0569;3.5069,-.529,.4548;3.3596,-.7699,1.5031;4.254,-1.3215,-.3009;4.7312,-2.2031,.1038;4.4299,-1.1077,-1.3483;3.1682,1.5752,.5687; Gaussian 16 GINC-PAUL03 MR11XIBY Title AS64L-G16RevC.02 69 C1[X(C12H12N)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:22,20,12,18,10,1,2,13,5,6,4,3,17/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25nC3C3C3C3C3C3HHHC3HC3C3HHHNCHC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s1;s2;s4;s5;s10;s12;s10;s12;s13;s3s7s13;s6;s18;s18;s20;s20;s22;s22;s18;/rC:.6043,1.9043,.0002;-.7661,1.9443,-.0041;-1.474,.7358,-.0079;-.7859,-.5079,-.0087;.6266,-.4977,-.0061;1.3282,.6834,-.0027;-3.3305,1.5961,-.008;1.1566,2.8347,.0074;-1.2945,2.8884,-.001;-1.5498,-1.6899,-.0128;1.1553,-1.4408,-.0101;-2.9291,-1.6464,-.0157;-3.5643,-.413,-.0134;-1.0381,-2.6432,-.014;-3.5238,-2.5464,-.0192;-4.6378,-.3007,-.0149;-2.8436,.7087,-.0093;2.839,.7219,-.0312;3.1546,.936,-1.0569;3.5069,-.529,.4548;3.3596,-.7699,1.5031;4.254,-1.3215,-.3009;4.7312,-2.2031,.1038;4.4299,-1.1077,-1.3483;3.1682,1.5752,.5687; Title Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 7 10 10 12 12 13 13 18 18 18 20 20 22 22 2 6 8 3 9 4 17 5 10 6 11 18 17 12 14 13 15 16 17 19 20 25 21 22 23 24 1.371 1.4195 1.082 1.4006 1.082 1.4214 1.3699 1.4125 1.4074 1.3738 1.0812 1.5115 1.0122 1.38 1.0819 1.3874 1.0787 1.0794 1.3332 1.0943 1.4991 1.0938 1.0857 1.3256 1.0811 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 10 10 13 12 12 16 3 3 7 6 6 6 19 19 20 18 18 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 22 22 22 6 8 8 3 9 9 4 17 17 5 10 10 6 11 11 5 18 18 12 14 14 13 15 15 16 17 17 7 13 13 19 20 25 20 25 25 21 22 22 23 24 24 122.3333 119.0291 118.6375 118.6934 120.9034 120.4029 120.6812 121.4957 117.8231 118.5455 118.1695 123.2849 121.1257 118.8638 120.0102 118.6206 119.201 122.1657 121.0688 118.9045 120.0267 119.0509 121.6499 119.2992 123.2193 120.0342 116.7465 117.6191 123.8534 118.5275 108.1145 114.7053 108.0811 109.7955 105.942 109.8197 115.9611 124.4128 119.6223 121.526 121.6456 116.8197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 8 8 2 2 8 8 1 1 9 9 2 2 17 17 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 1 5 5 5 4 4 14 14 10 10 15 15 12 12 16 16 6 6 19 19 25 25 18 18 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 18 18 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 18 18 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 20 20 22 22 22 22 3 9 3 9 5 18 5 18 4 17 4 17 5 10 5 10 7 13 7 13 6 11 6 11 12 14 12 14 1 18 1 18 19 20 25 19 20 25 13 15 13 15 16 17 16 17 3 7 3 7 21 22 21 22 21 22 23 24 23 24 0.1722 179.9546 -179.7427 0.0397 -0.1933 178.543 179.7219 -1.5418 -0.0607 179.8584 -179.8443 0.0748 -0.0261 -179.9878 -179.948 0.0903 0.0306 179.9762 179.9519 -0.1025 0.0044 -179.7873 179.9639 0.1722 -0.0186 179.9689 -179.9783 0.0092 0.1001 -178.5968 179.8894 1.1925 -78.1087 159.022 36.1466 100.5809 -22.2885 -145.1638 -0.0474 179.9791 179.9652 -0.0083 -179.9647 0.0406 0.0095 -179.9853 0.0367 179.9818 -179.9584 -0.0133 -65.2145 115.4917 172.8254 -6.4684 56.7203 -122.5735 178.7141 -0.1784 -0.5555 -179.448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00108 0.00282 0.01307 0.01417 0.01496 0.01627 0.01757 0.01910 0.01918 0.02026 0.02177 0.02248 0.02338 0.02435 0.02631 0.02712 0.02820 0.03077 0.03240 0.04263 0.04511 0.04917 0.08609 0.10565 0.11113 0.11177 0.11543 0.11823 0.11869 0.12226 0.12522 0.12714 0.13294 0.13448 0.16990 0.17926 0.18520 0.19703 0.19803 0.20276 0.20501 0.21683 0.21946 0.27931 0.28502 0.30208 0.32110 0.32487 0.34009 0.34963 0.35588 0.35649 0.35882 0.35955 0.36149 0.36279 0.36609 0.36729 0.37333 0.39449 0.40127 0.42406 0.44457 0.45480 0.48064 0.49004 0.51466 0.53480 0.63507 Angle between quadratic step and forces= 77.49 degrees. 1 2 0.00020008 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.59077 2.68238 2.04471 2.64667 2.04461 2.68598 2.58870 2.66915 2.65956 2.59616 2.04321 2.85634 1.91284 2.60790 2.04454 2.62173 2.03850 2.03978 2.51945 2.06792 2.83281 2.06700 2.05165 2.50506 2.04298 2.04722 2.13512 2.07745 2.07062 2.07159 2.11016 2.10143 2.10628 2.12050 2.05640 2.06901 2.06245 2.15173 2.11404 2.07456 2.09457 2.07032 2.08045 2.13219 2.11305 2.07528 2.09486 2.07783 2.12319 2.08216 2.15058 2.09499 2.03761 2.05284 2.16165 2.06869 1.88695 2.00199 1.88637 1.91629 1.84904 1.91672 2.02390 2.17141 2.08780 2.12103 2.12312 2.03889 0.00300 3.14080 -3.13710 0.00069 -0.00337 3.11616 3.13674 -0.02691 -0.00106 3.13912 -3.13887 0.00130 -0.00046 -3.14138 -3.14069 0.00158 0.00053 3.14118 3.14075 -0.00179 0.00008 -3.13788 3.14096 0.00301 -0.00033 3.14105 -3.14121 0.00016 0.00175 -3.11710 3.13966 0.02081 -1.36325 2.77546 0.63088 1.75547 -0.38901 -2.53359 -0.00083 3.14123 3.14099 -0.00015 -3.14098 0.00071 0.00017 -3.14134 0.00064 3.14128 -3.14087 -0.00023 -1.13821 2.01571 3.01637 -0.11290 0.98996 -2.13931 3.11915 -0.00311 -0.00970 -3.13196 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00027 0.00025 0.00026 0.00028 0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 0.00026 0.00022 0.00024 0.00024 0.00026 -0.00001 -0.00006 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00027 0.00025 0.00026 0.00028 0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 0.00026 0.00022 0.00024 0.00024 0.00026 -0.00001 -0.00006 0.00001 -0.00004 2.59077 2.68236 2.04471 2.64667 2.04461 2.68599 2.58866 2.66914 2.65955 2.59617 2.04321 2.85633 1.91285 2.60790 2.04454 2.62172 2.03850 2.03979 2.51945 2.06791 2.83281 2.06701 2.05166 2.50505 2.04298 2.04722 2.13513 2.07741 2.07064 2.07159 2.11014 2.10145 2.10627 2.12052 2.05640 2.06902 2.06243 2.15173 2.11405 2.07457 2.09456 2.07031 2.08046 2.13220 2.11307 2.07528 2.09484 2.07782 2.12317 2.08220 2.15061 2.09499 2.03759 2.05284 2.16167 2.06867 1.88696 2.00201 1.88636 1.91630 1.84902 1.91670 2.02391 2.17141 2.08780 2.12103 2.12311 2.03890 0.00301 3.14081 -3.13710 0.00070 -0.00337 3.11618 3.13674 -0.02690 -0.00106 3.13912 -3.13888 0.00130 -0.00046 -3.14138 -3.14069 0.00158 0.00053 3.14118 3.14075 -0.00179 0.00008 -3.13785 3.14097 0.00303 -0.00033 3.14105 -3.14121 0.00016 0.00174 -3.11712 3.13963 0.02077 -1.36298 2.77571 0.63113 1.75575 -0.38875 -2.53332 -0.00083 3.14123 3.14099 -0.00014 -3.14098 0.00071 0.00017 -3.14134 0.00064 3.14127 -3.14087 -0.00023 -1.13796 2.01597 3.01659 -0.11266 0.99020 -2.13905 3.11914 -0.00318 -0.00968 -3.13200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000876 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.908124e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 7 10 10 12 12 13 13 18 18 18 20 20 22 22 2 6 8 3 9 4 17 5 10 6 11 18 17 12 14 13 15 16 17 19 20 25 21 22 23 24 1.371 1.4195 1.082 1.4006 1.082 1.4214 1.3699 1.4125 1.4074 1.3738 1.0812 1.5115 1.0122 1.38 1.0819 1.3874 1.0787 1.0794 1.3332 1.0943 1.4991 1.0938 1.0857 1.3256 1.0811 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 10 10 13 12 12 16 3 3 7 6 6 6 19 19 20 18 18 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 22 22 22 6 8 8 3 9 9 4 17 17 5 10 10 6 11 11 5 18 18 12 14 14 13 15 15 16 17 17 7 13 13 19 20 25 20 25 25 21 22 22 23 24 24 122.3333 119.0291 118.6375 118.6934 120.9034 120.4029 120.6812 121.4957 117.8231 118.5455 118.1695 123.2849 121.1257 118.8638 120.0102 118.6206 119.201 122.1657 121.0688 118.9045 120.0267 119.0509 121.6499 119.2992 123.2193 120.0342 116.7465 117.6191 123.8534 118.5275 108.1145 114.7053 108.0811 109.7955 105.942 109.8197 115.9611 124.4128 119.6223 121.526 121.6456 116.8197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 8 8 2 2 8 8 1 1 9 9 2 2 17 17 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 1 5 5 5 4 4 14 14 10 10 15 15 12 12 16 16 6 6 19 19 25 25 18 18 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 18 18 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 18 18 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 20 20 22 22 22 3 9 3 9 5 18 5 18 4 17 4 17 5 10 5 10 7 13 7 13 6 11 6 11 12 14 12 14 1 18 1 18 19 20 25 19 20 25 13 15 13 15 16 17 16 17 3 7 3 7 21 22 21 22 21 22 23 24 23 0.1722 179.9546 -179.7427 0.0397 -0.1933 178.543 179.7219 -1.5418 -0.0607 179.8584 -179.8443 0.0748 -0.0261 -179.9878 -179.948 0.0903 0.0306 179.9762 179.9519 -0.1025 0.0044 -179.7873 179.9639 0.1722 -0.0186 179.9689 -179.9783 0.0092 0.1001 -178.5968 179.8894 1.1925 -78.1087 159.022 36.1466 100.5809 -22.2885 -145.1638 -0.0474 179.9791 179.9652 -0.0083 -179.9647 0.0406 0.0095 -179.9853 0.0367 179.9818 -179.9584 -0.0133 -65.2145 115.4917 172.8254 -6.4684 56.7203 -122.5735 178.7141 -0.1784 -0.5555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVPP (5D, 7F) 648 A 571 A 571 867 648 45 45 714.8635602685 25 25 25 1.00e+00 60 F 0.000000 1.370976 0.000000 2.384309 1.400557 0.000000 2.784126 2.452216 1.421358 0.000000 2.402181 2.811192 2.435976 1.412454 0.000000 1.419455 2.444602 2.802755 2.426635 1.373829 0.000000 3.946899 2.587976 2.046178 3.301842 4.476919 4.747359 0.000000 1.082012 2.118960 3.365428 3.866068 3.374370 2.158190 4.655028 0.000000 2.138662 1.081960 2.160084 3.434156 3.893125 3.426516 2.411519 2.451777 0.000000 4.190294 3.717690 2.426865 1.407380 2.481457 3.730337 3.737509 5.272293 4.585404 0.000000 3.390273 3.892386 3.413352 2.153713 1.081219 2.131269 5.417172 4.275596 4.974330 2.716486 0.000000 5.009301 4.191869 2.791471 2.426907 3.736624 4.853169 3.267294 6.064204 4.820440 1.380040 4.089571 0.000000 4.769396 3.658760 2.385144 2.780035 4.191689 5.013868 2.022661 5.730196 4.006379 2.385100 4.830185 1.387361 0.000000 4.835055 4.595518 3.406985 2.150174 2.715553 4.082392 4.819424 5.901266 5.537538 1.081922 2.501342 2.137607 3.369741 0.000000 6.070477 5.269850 3.869706 3.413509 4.628460 5.828732 4.147053 7.131888 5.874281 2.151853 4.807919 1.078727 2.133820 2.487544 0.000000 5.687001 4.475493 3.329254 3.857530 5.268066 6.046684 2.303644 6.588396 4.620380 3.386150 5.904239 2.175021 1.079406 4.294781 2.506890 0.000000 3.649358 2.417189 1.369878 2.390482 3.673908 4.171952 1.012233 4.530174 2.674119 2.725295 4.540016 2.356665 1.333234 3.807215 3.325424 2.058627 0.000000 2.528442 3.806778 4.313098 3.827855 2.526474 1.511512 6.231211 2.701057 4.666964 5.007826 2.740961 6.235412 6.503090 5.133843 7.153125 7.546435 5.682680 0.000000 2.925609 4.182927 4.750222 4.325608 3.090466 2.123838 6.602493 2.954595 4.972072 5.487852 3.277577 6.690642 6.931950 5.610479 7.602962 7.958454 6.093255 1.094294 0.000000 3.814857 4.958460 5.159801 4.317777 2.917166 2.534932 7.175048 4.127787 5.911033 5.209252 2.564718 6.549235 7.087626 5.034574 7.329765 8.161462 6.486661 1.499060 2.134421 0.000000 4.123375 5.163321 5.283407 4.420321 3.133908 2.916535 7.255347 4.481463 6.107907 5.219828 2.756677 6.528660 7.097021 5.015086 7.270146 8.153749 6.553942 2.202458 3.083186 1.085689 0.000000 4.880272 5.996212 6.093294 5.113443 3.731449 3.559277 8.131619 5.192578 6.971316 5.822535 3.114581 7.196076 7.876098 5.462177 7.878649 8.954762 7.388003 2.500113 2.622350 1.325619 2.087758 0.000000 5.823537 6.887161 6.866930 5.772760 4.446207 4.463581 8.912847 6.177924 7.889502 6.302999 3.658060 7.681469 8.487259 5.787311 8.263061 9.560981 8.116021 3.486351 3.699633 2.103512 2.427664 1.081100 0.000000 5.052330 6.174116 6.328606 5.418343 4.079095 3.826055 8.326538 5.300447 7.110069 6.154559 3.553119 7.498061 8.134561 5.834152 8.191290 9.200685 7.615514 2.759183 2.426544 2.106615 3.064325 1.083340 1.843707 0.000000 2.646720 3.992857 4.752600 4.506345 3.329771 2.123048 6.524315 2.438793 4.686666 5.766989 3.671985 6.920811 7.044001 5.985616 7.881381 8.049429 6.101393 1.093808 1.746830 2.134363 2.531665 3.213459 4.115224 3.530553 0.000000 C12H12N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:22,20,12,18,10,1,2,13,5,6,4,3,17/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25nC3C3C3C3C3C3HHHC3HC3C3HHHNCHC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s1;s2;s4;s5;s10;s12;s10;s12;s13;s3s7s13;s6;s18;s18;s20;s20;s22;s22;s18;/rC:.6044,1.9034,-.0151;-.766,1.9431,-.0185;-1.4737,.7346,-.012;-.7854,-.509,-.0034;.627,-.4986,-.0021;1.3285,.6826,-.0089;-3.3304,1.5946,-.0174;1.1566,2.8339,-.0159;-1.2945,2.8872,-.0225;-1.5491,-1.6911,.0027;1.1559,-1.4417,.0009;-2.9285,-1.6478,.0007;-3.5638,-.4145,-.0064;-1.0374,-2.6443,.0087;-3.523,-2.5479,.0049;-4.6374,-.3023,-.0078;-2.8433,.7073,-.012;2.8393,.7211,-.0391;3.1539,.927,-1.0667;3.5078,-.5258,.4564;3.3615,-.7583,1.5068;4.2543,-1.3243,-.2936;4.732,-2.2025,.1177;4.4292,-1.1188,-1.3428;3.1689,1.5792,.5537; 1.8888342 0.4753155 0.3850398 1 -519.267342156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.03D-14 1.28D-09 XBig12= 3.04D+02 1.18D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.03D-14 1.28D-09 XBig12= 5.48D+01 1.49D+00. 75 vectors produced by pass 2 Test12= 3.03D-14 1.28D-09 XBig12= 6.83D-01 9.54D-02. 75 vectors produced by pass 3 Test12= 3.03D-14 1.28D-09 XBig12= 2.67D-03 3.11D-03. 75 vectors produced by pass 4 Test12= 3.03D-14 1.28D-09 XBig12= 5.04D-06 2.12D-04. 70 vectors produced by pass 5 Test12= 3.03D-14 1.28D-09 XBig12= 6.74D-09 9.89D-06. 15 vectors produced by pass 6 Test12= 3.03D-14 1.28D-09 XBig12= 7.50D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 3.03D-14 1.28D-09 XBig12= 9.11D-15 6.71D-09. 3 vectors produced by pass 8 Test12= 3.03D-14 1.28D-09 XBig12= 4.93D-15 7.79D-09. 3 vectors produced by pass 9 Test12= 3.03D-14 1.28D-09 XBig12= 4.22D-15 6.06D-09. 3 vectors produced by pass 10 Test12= 3.03D-14 1.28D-09 XBig12= 8.37D-15 9.95D-09. 3 vectors produced by pass 11 Test12= 3.03D-14 1.28D-09 XBig12= 4.19D-15 5.35D-09. 3 vectors produced by pass 12 Test12= 3.03D-14 1.28D-09 XBig12= 3.13D-15 4.48D-09. 3 vectors produced by pass 13 Test12= 3.03D-14 1.28D-09 XBig12= 2.91D-15 4.82D-09. 3 vectors produced by pass 14 Test12= 3.03D-14 1.28D-09 XBig12= 2.95D-15 4.12D-09. 3 vectors produced by pass 15 Test12= 3.03D-14 1.28D-09 XBig12= 3.67D-15 5.15D-09. 3 vectors produced by pass 16 Test12= 3.03D-14 1.28D-09 XBig12= 1.89D-15 3.54D-09. 3 vectors produced by pass 17 Test12= 3.03D-14 1.28D-09 XBig12= 2.88D-15 3.84D-09. 3 vectors produced by pass 18 Test12= 3.03D-14 1.28D-09 XBig12= 2.27D-15 3.31D-09. 3 vectors produced by pass 19 Test12= 3.03D-14 1.28D-09 XBig12= 3.31D-15 3.61D-09. 3 vectors produced by pass 20 Test12= 3.03D-14 1.28D-09 XBig12= 2.82D-15 3.98D-09. 3 vectors produced by pass 21 Test12= 3.03D-14 1.28D-09 XBig12= 2.28D-15 3.81D-09. 3 vectors produced by pass 22 Test12= 3.03D-14 1.28D-09 XBig12= 1.47D-15 2.59D-09. 3 vectors produced by pass 23 Test12= 3.03D-14 1.28D-09 XBig12= 2.14D-15 4.20D-09. 3 vectors produced by pass 24 Test12= 3.03D-14 1.28D-09 XBig12= 2.04D-15 4.01D-09. 3 vectors produced by pass 25 Test12= 3.03D-14 1.28D-09 XBig12= 1.94D-15 3.88D-09. 3 vectors produced by pass 26 Test12= 3.03D-14 1.28D-09 XBig12= 2.25D-15 4.48D-09. 3 vectors produced by pass 27 Test12= 3.03D-14 1.28D-09 XBig12= 1.74D-15 2.96D-09. 3 vectors produced by pass 28 Test12= 3.03D-14 1.28D-09 XBig12= 1.66D-15 3.16D-09. 3 vectors produced by pass 29 Test12= 3.03D-14 1.28D-09 XBig12= 1.83D-15 3.15D-09. 3 vectors produced by pass 30 Test12= 3.03D-14 1.28D-09 XBig12= 2.37D-15 3.70D-09. 3 vectors produced by pass 31 Test12= 3.03D-14 1.28D-09 XBig12= 1.25D-15 2.32D-09. 3 vectors produced by pass 32 Test12= 3.03D-14 1.28D-09 XBig12= 1.46D-15 2.70D-09. 3 vectors produced by pass 33 Test12= 3.03D-14 1.28D-09 XBig12= 2.19D-15 3.80D-09. 3 vectors produced by pass 34 Test12= 3.03D-14 1.28D-09 XBig12= 9.25D-16 2.80D-09. 3 vectors produced by pass 35 Test12= 3.03D-14 1.28D-09 XBig12= 1.46D-15 2.65D-09. 3 vectors produced by pass 36 Test12= 3.03D-14 1.28D-09 XBig12= 7.97D-16 2.06D-09. 3 vectors produced by pass 37 Test12= 3.03D-14 1.28D-09 XBig12= 1.26D-15 2.58D-09. 3 vectors produced by pass 38 Test12= 3.03D-14 1.28D-09 XBig12= 2.36D-15 3.53D-09. 2 vectors produced by pass 39 Test12= 3.03D-14 1.28D-09 XBig12= 1.39D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 558 with 78 vectors. Isotropic polarizability for W= 0.000000 146.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28113.700S Tue Apr 1 14:30:34 2025 -14.57980 -10.41581 -10.40544 -10.37349 -10.36505 -10.35856 -10.34439 -10.34182 -10.34137 -10.33201 -10.30279 -10.28377 -10.27002 -1.18588 -1.03269 -0.99839 -0.95487 -0.92079 -0.89628 -0.84582 -0.83004 -0.80728 -0.78026 -0.73166 -0.71013 -0.68622 -0.66607 -0.65872 -0.62840 -0.62295 -0.61081 -0.59902 -0.58193 -0.57451 -0.55853 -0.54941 -0.52269 -0.51486 -0.51197 -0.49441 -0.48945 -0.45844 -0.42264 -0.40387 -0.37589 -0.25029 -0.19419 -0.16180 -0.12885 -0.10536 -0.09265 -0.07958 -0.06675 -0.06322 -0.05277 -0.04430 -0.03735 -0.02956 -0.02244 -0.00202 0.00207 0.00738 0.01318 0.02210 0.03233 0.03537 0.03914 0.04772 0.04984 0.05299 0.07228 0.07779 0.08137 0.09092 0.09424 0.09706 0.11091 0.11429 0.11833 0.12637 0.13004 0.13558 0.13940 0.14850 0.15542 0.16783 0.17186 0.18539 0.19373 0.19659 0.20474 0.21025 0.21903 0.22869 0.23255 0.24396 0.24934 0.25565 0.25678 0.26145 0.26903 0.27595 0.28731 0.29657 0.30183 0.30913 0.31299 0.31608 0.32600 0.33193 0.34000 0.34325 0.35328 0.35877 0.36331 0.36981 0.37747 0.38760 0.39385 0.39975 0.40497 0.42336 0.43196 0.44299 0.44541 0.46617 0.47635 0.48376 0.48667 0.49080 0.50683 0.51015 0.51681 0.52339 0.52938 0.53756 0.54197 0.54680 0.56117 0.56365 0.57415 0.57979 0.59701 0.60078 0.60497 0.62663 0.63504 0.64967 0.65844 0.66746 0.68620 0.69550 0.70054 0.70883 0.71252 0.73242 0.74007 0.76373 0.76842 0.77632 0.79432 0.79541 0.80308 0.80894 0.82143 0.82564 0.84075 0.84295 0.85913 0.87314 0.87986 0.88667 0.90181 0.92021 0.92539 0.93386 0.94313 0.94634 0.96378 0.96915 0.98378 0.99930 1.00120 1.00420 1.01589 1.02415 1.03135 1.05057 1.05968 1.07372 1.07892 1.08628 1.10086 1.10658 1.11209 1.12092 1.12188 1.13376 1.14210 1.15627 1.16542 1.17336 1.18553 1.19119 1.19456 1.20538 1.21069 1.21398 1.24094 1.24862 1.25487 1.25936 1.26539 1.27131 1.27942 1.28282 1.30755 1.31486 1.32969 1.33106 1.34098 1.34722 1.35563 1.36525 1.37085 1.38310 1.39011 1.39513 1.41654 1.43068 1.44765 1.45492 1.46707 1.48499 1.49155 1.50057 1.50398 1.51360 1.52553 1.53776 1.54915 1.55786 1.56693 1.58192 1.59289 1.59780 1.61138 1.61931 1.63158 1.64444 1.66061 1.67778 1.69395 1.71604 1.73747 1.74732 1.76886 1.78354 1.80813 1.84013 1.85714 1.86747 1.88383 1.90127 1.90597 1.92863 1.95791 1.98613 1.99849 2.02408 2.03114 2.05998 2.08353 2.10510 2.12533 2.13342 2.14971 2.16741 2.17416 2.19477 2.21937 2.23583 2.24995 2.26969 2.28132 2.31679 2.36667 2.38092 2.39606 2.40978 2.42824 2.43127 2.48233 2.49267 2.50219 2.50504 2.51930 2.52890 2.54137 2.54282 2.55301 2.57435 2.58239 2.59466 2.60004 2.60525 2.61544 2.62412 2.63459 2.64508 2.66484 2.67015 2.68326 2.69520 2.70334 2.71981 2.72555 2.73332 2.73725 2.74323 2.75702 2.76108 2.77161 2.78410 2.79050 2.80245 2.80767 2.81750 2.82214 2.82543 2.83453 2.85254 2.85547 2.85772 2.87802 2.88194 2.88602 2.90446 2.90858 2.91227 2.92290 2.92626 2.93255 2.94997 2.95534 2.96642 2.98540 2.99155 2.99543 3.00481 3.01046 3.01809 3.03145 3.03300 3.04268 3.05514 3.06598 3.07962 3.08815 3.09804 3.12218 3.12924 3.13030 3.14062 3.14451 3.15237 3.16525 3.17179 3.18274 3.19896 3.20411 3.21506 3.22703 3.23703 3.24410 3.25835 3.26272 3.27049 3.27889 3.29129 3.30031 3.30707 3.31280 3.32367 3.33299 3.34103 3.35372 3.37735 3.38074 3.39012 3.40522 3.41041 3.43239 3.44251 3.45384 3.45937 3.48228 3.49015 3.49951 3.51738 3.53013 3.53908 3.54759 3.56319 3.57005 3.57699 3.58200 3.59647 3.60713 3.61917 3.62625 3.62774 3.63334 3.64067 3.65796 3.66112 3.66440 3.67716 3.69642 3.70836 3.71864 3.72579 3.73418 3.74538 3.75972 3.76631 3.77830 3.78515 3.80092 3.80123 3.82017 3.83503 3.84648 3.85076 3.86016 3.87155 3.88254 3.89343 3.90218 3.93183 3.94037 3.94524 3.96185 3.97022 3.97395 3.98453 3.98907 4.01422 4.02071 4.03620 4.04247 4.05455 4.06024 4.07633 4.08358 4.10239 4.10674 4.11585 4.13600 4.13985 4.14675 4.17144 4.17693 4.18571 4.20229 4.20566 4.20794 4.23523 4.25815 4.26651 4.27920 4.28293 4.30359 4.31667 4.34545 4.35074 4.37390 4.40516 4.41358 4.41726 4.43933 4.45940 4.46952 4.48977 4.51886 4.53098 4.53930 4.55106 4.56159 4.56307 4.56807 4.59503 4.60163 4.60954 4.62203 4.63574 4.64559 4.68702 4.71450 4.72046 4.75705 4.76534 4.78035 4.80616 4.81392 4.82384 4.85125 4.85751 4.88107 4.88304 4.91091 4.93631 4.95781 4.96614 4.97390 4.99265 5.01456 5.02906 5.04314 5.06928 5.09458 5.10072 5.10624 5.14002 5.16008 5.17179 5.18667 5.21463 5.22361 5.24998 5.29786 5.30921 5.31476 5.32418 5.33400 5.35658 5.38237 5.42253 5.44392 5.50147 5.50951 5.51615 5.51979 5.54814 5.60091 5.63365 5.66953 5.74446 5.75396 5.78539 5.85819 5.97478 6.14741 6.20049 6.21614 6.26057 6.57216 6.79642 22.58137 22.83912 22.93519 22.97175 22.97612 23.08019 23.13566 23.20792 23.27364 23.50890 23.54437 23.91889 32.88935 1-A. Mulliken 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 C C C C C C H H H C H C C H H H N C H C H C H H H -0.084880 -0.110129 0.081414 0.021972 -0.073012 -0.026233 0.200669 0.163975 0.150217 -0.030649 0.154763 -0.127059 0.066635 0.168716 0.179174 0.189555 -0.064550 -0.051326 0.100701 -0.184245 0.136420 -0.205329 0.128915 0.106530 0.107757 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 12 13 17 18 20 22 C C C C C C C C C N C C C 0.079096 0.040088 0.081414 0.021972 0.081751 -0.026233 0.138066 0.052115 0.256190 0.136118 0.157132 -0.047826 0.030116 1.00000 209.009 9.299 149.288 -5.006 1.894 80.639 319.789 26.094 268.199 -8.882 5.647 133.350 -7.7503 -3.6180 -2.9767 -0.0006 0.0002 0.0004 36.1930 71.9234 108.2204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1879 71.9231 108.2200 172.9732 177.9090 271.0795 317.1882 382.3205 391.0674 445.0917 471.4738 474.7565 526.7221 539.7939 626.3532 632.6320 651.2544 747.4121 767.7030 787.5246 789.5944 838.2766 850.3247 899.5864 938.1135 952.0469 962.4857 984.3244 989.3515 990.6467 1012.7355 1034.9588 1036.8085 1081.4333 1134.1028 1151.4476 1185.8017 1192.0633 1239.5177 1253.0108 1258.3150 1302.0140 1324.9716 1333.9524 1339.0409 1397.7845 1417.3596 1435.0383 1455.4329 1472.3632 1494.6734 1526.2975 1595.5809 1622.4555 1649.2299 1669.2790 1713.6333 3019.8084 3050.2376 3136.5213 3141.9965 3181.7213 3193.5201 3194.9233 3196.3293 3224.9349 3228.6852 3235.5548 3563.6660 3.0752 3.0855 3.1834 2.9077 3.6307 3.6761 3.5385 2.5449 3.1259 3.0616 2.6635 2.5474 3.2236 6.5015 2.5444 4.1775 3.0266 1.5232 2.4564 2.8350 3.6156 1.3525 1.5038 1.6050 3.3057 1.5865 2.2213 3.2740 1.3706 1.3822 1.3611 1.3284 1.1923 2.2718 1.8433 1.8525 1.6194 1.1937 1.5546 1.4777 1.5628 1.5546 1.7070 1.5356 1.6514 5.2811 2.0476 3.0539 1.1450 1.1774 2.2505 2.2097 3.0320 4.0389 4.6236 5.0383 4.5530 1.0592 1.1009 1.0725 1.0782 1.0887 1.0913 1.0958 1.0918 1.0924 1.1157 1.0982 1.0789 0.0024 0.0094 0.0220 0.0513 0.0677 0.1592 0.2098 0.2192 0.2817 0.3574 0.3488 0.3383 0.5269 1.1161 0.5881 0.9851 0.7563 0.5013 0.8530 1.0359 1.3281 0.5600 0.6406 0.7652 1.7140 0.8472 1.2124 1.8690 0.7904 0.7992 0.8225 0.8383 0.7552 1.5654 1.3969 1.4471 1.3417 0.9994 1.4072 1.3669 1.4579 1.5528 1.7656 1.6100 1.7446 6.0794 2.4236 3.7054 1.4291 1.5038 2.9623 3.0329 4.5479 6.2641 7.4095 8.2717 7.8774 5.6911 6.0347 6.2165 6.2713 6.4933 6.5575 6.5901 6.5719 6.6936 6.8525 6.7738 8.0727 0.3651 0.3656 2.6149 0.1778 0.4821 0.2045 0.3038 0.8663 1.9443 1.3489 4.1282 23.8085 2.3913 2.4077 3.2357 6.8231 1.0180 38.1398 19.4057 4.4434 0.6671 51.1966 11.7470 6.4795 3.8850 3.6700 6.2811 2.2219 39.2732 7.9461 0.4657 4.2123 11.4251 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