Gaussian 16 GINC-C0933 ANFRY Original File: 8_10 ES64L-G16RevC.02 7-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) FOpt # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafine scf=xqc 509.12304799999964 -1 1 AuxInfo=1/0/N:5;6;7;14;15;16;24;25;9;10;11;12;13;17;18;19;20;21;26;27;28;29;30;2;3;4;8;22;23;1/rA:30nS0O0O0O0C0C0C0O0F0F0F0F0F0C0C0C0F0F0F0F0F0O0O0C0C0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5014,4.1798,1.9523;-4.8981,4.503,2.205;-2.8825,4.9,.8793;-2.7238,3.9712,3.1426;-3.6467,2.4003,1.2907;-3.8718,1.4703,2.4765;-5.2908,1.4519,4.3991;-4.8445,2.0476,3.2596;-2.5335,2.02,.6243;-4.6726,2.2797,.42;-4.257,.2225,2.0942;-5.847,.2403,4.148;-2.7328,1.2681,3.1554;-6.4275,2.361,4.975;-5.0173,4.2934,5.1635;-5.15,5.2834,4.2707;-7.3266,2.5786,3.9953;-7.0888,1.628,5.8982;-3.8354,3.9268,5.684;-6.3456,5.7148,3.9148;-4.2278,6.1905,4.0467;-6.0671,3.5074,5.5932;-4.3084,1.3135,5.3945;-3.8684,.1049,5.7916;-2.6809,.3347,6.772;-3.4718,-.7091,4.803;-4.8216,-.5904,6.4603;-1.6348,.8752,6.1782;-3.0495,1.1091,7.7855;-2.2923,-.8355,7.2909; g16 Output=./8_10.log nosave mem=6000mb nproc=8 # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafin 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,15=24,20=1,28=1/1,2 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,15=24,19=2,20=1,28=1/1,2 99/9=1/99 Original File: 8_10 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 R27 R28 R29 1 1 1 1 5 5 5 6 6 6 7 7 7 7 14 14 14 15 15 15 16 16 23 24 24 24 25 25 25 2 3 4 5 6 9 10 8 11 13 8 12 14 23 17 18 22 16 19 22 20 21 24 25 26 27 28 29 30 1.4557 1.4329 1.437 1.904 1.5238 1.352 1.351 1.3758 1.3608 1.3413 1.3611 1.3565 1.5653 1.4054 1.3475 1.3517 1.3514 1.3397 1.3425 1.38 1.3199 1.3128 1.3461 1.5569 1.3405 1.3562 1.3187 1.3277 1.3378 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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 14 6 7 7 7 17 17 18 16 16 19 15 15 20 14 7 23 23 23 25 25 26 24 24 24 28 28 29 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 14 14 14 14 14 14 15 15 15 16 16 16 22 23 24 24 24 24 24 24 25 25 25 25 25 25 3 4 5 4 5 5 6 9 10 9 10 10 8 11 13 11 13 13 12 14 23 14 23 23 7 17 18 22 18 22 22 19 22 22 20 21 21 15 24 25 26 27 26 27 27 28 29 30 29 30 30 115.645 114.0574 101.2246 117.3527 104.0351 101.157 108.1344 111.8013 111.4297 109.4818 109.5644 106.4069 106.9367 112.5116 111.1281 110.1567 112.0607 104.1412 111.7418 106.9726 114.0045 106.8059 109.2541 107.7094 121.6474 108.1061 106.9543 117.863 104.9345 111.9375 106.1462 123.1853 123.5744 113.1738 120.7303 123.6948 111.3682 122.9266 121.7207 107.6062 115.1074 112.0889 109.1688 107.5354 105.0854 112.4598 110.7994 109.6751 108.96 107.618 107.1383 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 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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 13 12 14 23 8 8 8 12 12 12 23 23 23 8 12 14 7 17 18 19 19 22 22 16 19 7 7 7 23 23 23 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 23 23 23 24 24 24 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 23 23 23 22 22 22 16 16 16 16 22 22 24 24 24 25 25 25 25 25 25 25 25 25 6 9 10 6 9 10 6 9 10 8 11 13 8 11 13 8 11 13 7 7 7 6 6 6 17 18 22 17 18 22 17 18 22 24 24 24 15 15 15 20 21 20 21 14 14 25 26 27 28 29 30 28 29 30 28 29 30 -77.4912 161.913 42.9788 162.216 41.6202 -77.314 40.0733 -80.5225 160.5433 46.4209 167.4943 -76.1668 168.4531 -70.4736 45.8654 -75.2074 45.8659 162.2049 179.1652 56.6092 -58.8311 -60.8948 -177.4566 63.5919 52.667 165.1954 -75.4633 -67.1184 45.4099 164.7513 175.6201 -71.8515 47.4898 -114.2312 11.5766 127.2369 37.3083 -88.9829 157.0731 -171.5464 -16.6077 11.6255 166.5642 89.5932 -87.5195 173.5108 51.5637 -68.4595 -66.0847 56.1314 174.2038 59.4795 -178.3044 -60.2319 172.983 -64.8009 53.2716 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 30 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00237 0.00407 0.00474 0.00524 0.00907 0.01285 0.01838 0.02349 0.02651 0.02873 0.03755 0.04767 0.05568 0.06978 0.07656 0.08135 0.08333 0.08451 0.08766 0.08794 0.08964 0.09081 0.09664 0.10238 0.11048 0.11396 0.14345 0.14829 0.17657 0.18760 0.18908 0.19632 0.19784 0.20491 0.20917 0.21582 0.21861 0.22253 0.22997 0.24181 0.24476 0.24961 0.24994 0.25001 0.25007 0.25063 0.25098 0.25577 0.26036 0.26625 0.27076 0.28652 0.28859 0.30044 0.31944 0.35562 0.37144 0.44434 0.48216 0.50264 0.50770 0.52582 0.53684 0.53945 0.54110 0.54633 0.54928 0.55406 0.55935 0.56293 0.57001 0.57284 0.57703 0.58658 0.60526 0.61260 0.62039 0.62501 0.68246 0.80093 0.89056 0.95952 1.03190 -5.42756768e-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 R27 R28 R29 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.79172 2.77940 2.78370 3.61894 2.93843 2.57122 2.57223 2.64498 2.57186 2.53108 2.56294 2.57372 2.97112 2.68280 2.53927 2.54597 2.61432 2.50125 2.52188 2.57974 2.49612 2.47527 2.57219 2.94869 2.55290 2.55863 2.51938 2.52690 2.53938 2.01602 2.01114 1.79507 2.02731 1.76889 1.78935 2.05831 1.90952 1.91157 1.84467 1.85572 1.87542 1.89320 1.91247 1.95168 1.92197 1.92294 1.86165 1.96223 1.84931 1.94081 1.87562 1.91930 1.91383 2.15981 1.88898 1.88816 2.02368 1.88628 1.94408 1.82705 2.11960 2.16812 1.98952 2.15146 2.16292 1.96808 2.12779 2.16739 1.86616 1.97163 1.97806 1.88913 1.88642 1.86929 1.93693 1.93045 1.90735 1.90373 1.89390 1.89052 -1.09101 3.08461 1.03318 3.10203 0.99446 -1.05697 1.00168 -1.10589 3.12587 1.00118 3.09989 -1.12291 -3.14123 -1.04252 1.01787 -1.15135 0.94736 3.00775 2.68310 0.59031 -1.45848 -1.24846 2.99075 0.91230 0.97112 3.01095 -1.22736 -1.13016 0.90967 2.95455 3.06726 -1.17609 0.86878 -2.40488 -0.21989 1.83888 1.05551 -1.11478 3.13411 -3.11077 -0.01333 -0.09315 3.00428 1.56424 -1.69309 -3.03958 1.16730 -0.96287 -1.04821 1.06723 -3.13616 1.08082 -3.08693 -1.00714 3.09980 -1.06794 1.01185 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00025 -0.00026 -0.00026 -0.00026 -0.00027 -0.00026 -0.00026 -0.00026 -0.00018 -0.00017 -0.00018 -0.00017 -0.00016 -0.00016 -0.00016 -0.00016 -0.00016 -0.00011 -0.00011 -0.00011 0.00012 0.00012 0.00011 0.00006 0.00005 0.00008 0.00004 0.00004 0.00006 0.00005 0.00004 0.00007 0.00005 0.00006 0.00004 -0.00027 -0.00023 -0.00024 0.00001 -0.00001 0.00004 0.00003 -0.00014 -0.00011 -0.00011 -0.00011 -0.00010 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00018 -0.00018 -0.00019 0.00005 0.00004 0.00006 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00012 -0.00012 -0.00008 0.00006 0.00006 0.00006 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00005 0.00007 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00025 -0.00024 -0.00026 -0.00026 -0.00025 -0.00027 -0.00026 -0.00025 -0.00027 -0.00018 -0.00016 -0.00015 -0.00017 -0.00015 -0.00014 -0.00016 -0.00014 -0.00013 -0.00029 -0.00028 -0.00029 0.00017 0.00016 0.00018 0.00010 0.00008 0.00012 0.00008 0.00006 0.00010 0.00005 0.00004 0.00007 -0.00007 -0.00006 -0.00004 -0.00021 -0.00018 -0.00019 0.00004 0.00001 0.00007 0.00004 -0.00017 -0.00013 -0.00006 -0.00005 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 2.79171 2.77941 2.78372 3.61895 2.93843 2.57122 2.57222 2.64499 2.57188 2.53107 2.56295 2.57372 2.97113 2.68280 2.53930 2.54594 2.61430 2.50125 2.52187 2.57977 2.49611 2.47526 2.57218 2.94869 2.55290 2.55865 2.51938 2.52689 2.53939 2.01603 2.01114 1.79507 2.02731 1.76888 1.78933 2.05830 1.90954 1.91156 1.84466 1.85573 1.87544 1.89320 1.91246 1.95169 1.92199 1.92292 1.86166 1.96225 1.84929 1.94077 1.87562 1.91931 1.91384 2.15982 1.88896 1.88816 2.02370 1.88628 1.94407 1.82706 2.11963 2.16813 1.98949 2.15146 2.16291 1.96809 2.12778 2.16741 1.86616 1.97164 1.97806 1.88911 1.88641 1.86930 1.93692 1.93045 1.90734 1.90374 1.89391 1.89053 -1.09126 3.08437 1.03292 3.10177 0.99421 -1.05724 1.00142 -1.10614 3.12560 1.00100 3.09973 -1.12306 -3.14140 -1.04267 1.01773 -1.15151 0.94722 3.00761 2.68281 0.59002 -1.45878 -1.24829 2.99092 0.91248 0.97121 3.01104 -1.22724 -1.13008 0.90974 2.95465 3.06731 -1.17605 0.86886 -2.40496 -0.21995 1.83885 1.05530 -1.11496 3.13392 -3.11073 -0.01332 -0.09308 3.00432 1.56408 -1.69322 -3.03964 1.16725 -0.96295 -1.04823 1.06721 -3.13618 1.08080 -3.08694 -1.00714 3.09979 -1.06796 1.01184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001181 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.176939e-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 R27 R28 R29 1 1 1 1 5 5 5 6 6 6 7 7 7 7 14 14 14 15 15 15 16 16 23 24 24 24 25 25 25 2 3 4 5 6 9 10 8 11 13 8 12 14 23 17 18 22 16 19 22 20 21 24 25 26 27 28 29 30 1.4773 1.4708 1.4731 1.9151 1.5549 1.3606 1.3612 1.3997 1.361 1.3394 1.3562 1.362 1.5723 1.4197 1.3437 1.3473 1.3834 1.3236 1.3345 1.3651 1.3209 1.3099 1.3611 1.5604 1.3509 1.354 1.3332 1.3372 1.3438 -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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 14 6 7 7 7 17 17 18 16 16 19 15 15 20 14 7 23 23 23 25 25 26 24 24 24 28 28 29 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 14 14 14 14 14 14 15 15 15 16 16 16 22 23 24 24 24 24 24 24 25 25 25 25 25 25 3 4 5 4 5 5 6 9 10 9 10 10 8 11 13 11 13 13 12 14 23 14 23 23 7 17 18 22 18 22 22 19 22 22 20 21 21 15 24 25 26 27 26 27 27 28 29 30 29 30 30 115.5094 115.2301 102.8498 116.1562 101.3498 102.522 117.9327 109.4074 109.5251 105.692 106.3248 107.4538 108.4723 109.5766 111.823 110.1207 110.1763 106.6647 112.4276 105.9577 111.2 107.465 109.9675 109.6543 123.7479 108.2307 108.1834 115.9482 108.0756 111.3873 104.682 121.4443 124.2244 113.9913 123.2696 123.9259 112.7624 121.9137 124.1822 106.923 112.9659 113.3343 108.2391 108.0836 107.1025 110.978 110.6064 109.2831 109.0759 108.5127 108.319 -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 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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 13 12 14 23 8 8 8 12 12 12 23 23 23 8 12 14 7 17 18 19 19 22 22 16 19 7 7 7 23 23 23 26 26 26 27 27 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 23 23 23 24 24 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 23 23 23 22 22 22 16 16 16 16 22 22 24 24 24 25 25 25 25 25 25 25 25 6 9 10 6 9 10 6 9 10 8 11 13 8 11 13 8 11 13 7 7 7 6 6 6 17 18 22 17 18 22 17 18 22 24 24 24 15 15 15 20 21 20 21 14 14 25 26 27 28 29 30 28 29 30 28 29 -62.51 176.7352 59.197 177.7333 56.9784 -60.5597 57.392 -63.3628 179.099 57.3633 177.6108 -64.3377 -179.9793 -59.7319 58.3196 -65.9678 54.2797 172.3312 153.7303 33.822 -83.565 -71.5316 171.3576 52.2712 55.6409 172.5148 -70.3225 -64.7535 52.1204 169.2832 175.741 -67.3851 49.7777 -137.7897 -12.5985 105.3603 60.4763 -63.8723 179.5712 -178.2338 -0.7639 -5.3371 172.1328 89.6244 -97.0066 -174.1553 66.8812 -55.1685 -60.058 61.1478 -179.689 61.9262 -176.868 -57.7048 177.6055 -61.1886 -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 0 0 0 0 0 509.12304799999964 AuxInfo=1/0/N:5;6;7;14;15;16;24;25;9;10;11;12;13;17;18;19;20;21;26;27;28;29;30;2;3;4;8;22;23;1/rA:30nS0O0O0O0C0C0C0O0F0F0F0F0F0C0C0C0F0F0F0F0F0O0O0C0C0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5014,4.1798,1.9523;-4.8981,4.503,2.205;-2.8825,4.9,.8793;-2.7238,3.9712,3.1426;-3.6467,2.4003,1.2907;-3.8718,1.4703,2.4765;-5.2908,1.4519,4.3991;-4.8445,2.0477,3.2596;-2.5335,2.02,.6243;-4.6726,2.2797,.42;-4.257,.2224,2.0942;-5.847,.2403,4.148;-2.7328,1.2681,3.1554;-6.4275,2.361,4.975;-5.0173,4.2934,5.1635;-5.15,5.2834,4.2707;-7.3266,2.5786,3.9953;-7.0888,1.628,5.8982;-3.8354,3.9268,5.684;-6.3455,5.7148,3.9148;-4.2278,6.1905,4.0467;-6.0671,3.5074,5.5932;-4.3084,1.3136,5.3945;-3.8684,.1049,5.7916;-2.6809,.3347,6.772;-3.4718,-.7091,4.803;-4.8216,-.5904,6.4603;-1.6348,.8752,6.1782;-3.0495,1.109,7.7855;-2.2922,-.8355,7.2909; 0.000000 1.455677 0.000000 1.432906 2.444933 0.000000 1.437012 2.426822 2.451612 0.000000 1.903996 2.612128 2.646074 2.597893 0.000000 2.784427 3.213126 3.910599 2.831276 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3.84290 3.84794 3.85078 3.85302 3.85697 3.86242 3.86600 3.86885 3.87222 3.87650 3.87914 3.88092 3.88571 3.89032 3.89393 3.89906 3.91205 3.91360 3.91957 3.92706 3.92876 3.93694 3.94518 3.95466 3.96507 3.98639 4.01256 4.02186 4.03080 4.03572 4.03868 4.06909 4.08054 4.08081 4.08666 4.10674 4.11289 4.11554 4.11851 4.16817 4.17953 4.19286 4.21415 4.23114 4.24918 4.25187 4.25622 4.26744 4.27392 4.31159 4.34867 4.36254 4.37922 4.61204 4.70717 4.73176 4.76952 4.84270 4.89227 4.93565 4.95809 4.97061 4.98113 5.01145 5.02962 5.03704 5.04416 5.05451 5.17160 5.19918 5.21147 5.22114 5.23637 5.24823 5.26189 5.26848 5.28819 5.31570 5.42287 5.43471 5.45458 5.49761 5.50412 5.70542 5.78563 5.88931 6.37253 6.37659 6.39192 6.39389 6.41134 6.42235 6.42273 6.42973 6.43526 6.44032 6.44446 6.44991 6.45849 6.46460 6.47305 6.47503 6.48058 6.48890 6.49862 6.50429 6.50836 6.51481 6.52597 6.52920 6.53844 6.55469 6.57073 6.57882 6.59205 6.60513 6.60935 6.63864 6.66056 6.66524 6.68666 6.71829 6.74551 6.79179 6.82241 6.84596 6.87429 6.88715 6.89589 6.90475 7.00174 8.36664 17.52516 17.60300 17.63032 23.54884 23.57696 23.61185 23.62071 23.63759 23.69573 23.71601 24.22207 49.97902 49.99089 50.01526 50.02309 50.06123 50.08961 66.80014 66.81041 66.82885 66.83460 66.84482 66.84942 66.86168 66.87364 66.88210 66.88447 66.89385 66.91241 66.91635 66.92392 66.95460 189.46698 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 26 27 28 29 30 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F F 0.345445 -0.231614 -0.238452 -0.234488 -0.296756 0.018175 -1.099429 0.296540 -0.061671 -0.030862 -0.083837 0.015533 -0.014257 0.528804 -0.088982 0.200667 -0.049491 -0.052070 -0.047165 -0.074480 -0.050918 -0.011271 0.145593 -0.247208 0.755003 -0.047607 -0.064884 -0.070257 -0.080355 -0.129704 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 18.1684 -18.0010 -8.7115 27.0188 -255.0318 -258.8221 -213.2776 65.6055 36.6659 -20.1704 -12.6546 -16.4449 29.0996 65.6055 36.6659 -20.1704 2644.0773 -1636.1986 -2277.0517 1049.9602 -698.9762 -883.2788 917.6692 -465.7849 -791.6849 77.2523 -23393.9365 -12389.3416 -22822.8374 7064.2932 10289.8055 7051.6462 -4267.3582 10063.1625 -3902.7213 -6581.2478 -8033.3289 -5605.7743 -1697.2468 3401.5784 2092.9240 0 -2652.6970097 4.553E-9 7.781E-6 -9.4084188,-12.2264051,21.6348239,48.7760969,27.2601841,-14.9962043 C01 [X(C8F15O6S1)] -0.934455 -2.72506 4.2108533 -0.000019546 -0.000002648 0.000003245 0.000000853 -0.000000521 -0.000001063 -0.000000389 -0.000000544 -0.000010636 0.000014671 0.000004780 0.000009533 -0.000003335 -0.000000387 -0.000009422 0.000001761 0.000007397 0.000004178 -0.000005670 -0.000015449 0.000003563 0.000006913 0.000010929 0.000006767 0.000000932 -0.000000234 0.000000773 0.000002260 0.000000864 0.000002942 0.000002083 -0.000014379 -0.000004639 0.000003388 0.000000411 0.000000086 -0.000001370 0.000003262 -0.000003119 0.000011030 -0.000005595 0.000024159 0.000030057 0.000015371 -0.000011268 -0.000001874 0.000003132 -0.000003824 -0.000012645 0.000007468 -0.000012653 0.000005474 0.000001629 -0.000007850 -0.000017346 -0.000002299 0.000002230 -0.000002845 -0.000000960 0.000001244 -0.000003266 -0.000004008 0.000001351 -0.000012455 -0.000014116 0.000006725 -0.000005317 0.000006217 -0.000005233 0.000003924 -0.000003529 -0.000009570 0.000000257 0.000005025 0.000002108 0.000002179 0.000002530 0.000005339 -0.000002520 -0.000002172 0.000005700 0.000002201 0.000002146 -0.000003368 -0.000000026 0.000002117 0.000000598 0.000000620 -0.000006439 0.000002103 509.12304799999964 AuxInfo=1/0/N:5;6;7;14;15;16;24;25;9;10;11;12;13;17;18;19;20;21;26;27;28;29;30;2;3;4;8;22;23;1/rA:30nS0O0O0O0C0C0C0O0F0F0F0F0F0C0C0C0F0F0F0F0F0O0O0C0C0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6149,4.3496,1.1825;-4.893,4.6448,1.8621;-3.599,4.5887,-.2686;-2.4044,4.7507,1.92;-3.5281,2.4377,1.2505;-3.4683,1.7605,2.6489;-5.138,1.426,4.3833;-4.59,2.1612,3.384;-2.4188,2.0117,.5876;-4.6106,1.9104,.6159;-3.4646,.4077,2.5007;-5.783,.3193,3.9205;-2.3465,2.0778,3.3083;-6.2142,2.3509,5.0603;-4.9542,4.3905,5.2235;-5.4377,5.4941,4.6755;-7.071,2.7635,4.1109;-6.9026,1.6119,5.952;-3.6417,4.2102,5.3841;-6.7301,5.7248,4.53;-4.6953,6.4918,4.264;-5.7221,3.4161,5.7931;-4.1594,1.0517,5.3413;-4.0775,-.1829,5.9085;-2.9658,-.108,7.0009;-3.7383,-1.1473,5.0254;-5.2274,-.5762,6.5054;-1.7916,.2258,6.4648;-3.2881,.7879,7.9397;-2.8401,-1.3096,7.5892; Gaussian 16 GINC-C0933 ANFRY Original File: 8_10 ES64L-G16RevC.02 RB3LYP 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 509.12304799999964 AuxInfo=1/0/N:5;6;7;14;15;16;24;25;9;10;11;12;13;17;18;19;20;21;26;27;28;29;30;2;3;4;8;22;23;1/rA:30nS0O0O0O0C0C0C0O0F0F0F0F0F0C0C0C0F0F0F0F0F0O0O0C0C0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6149,4.3496,1.1825;-4.893,4.6448,1.8621;-3.599,4.5887,-.2686;-2.4044,4.7507,1.92;-3.5281,2.4377,1.2505;-3.4683,1.7605,2.6489;-5.138,1.426,4.3833;-4.59,2.1612,3.384;-2.4188,2.0117,.5876;-4.6106,1.9104,.6159;-3.4646,.4077,2.5007;-5.783,.3193,3.9205;-2.3465,2.0778,3.3083;-6.2142,2.3509,5.0603;-4.9542,4.3905,5.2235;-5.4377,5.4941,4.6755;-7.071,2.7635,4.1109;-6.9026,1.6119,5.952;-3.6417,4.2102,5.3841;-6.7301,5.7248,4.53;-4.6953,6.4918,4.264;-5.7221,3.4161,5.7931;-4.1594,1.0517,5.3413;-4.0775,-.1829,5.9085;-2.9658,-.108,7.0009;-3.7383,-1.1473,5.0254;-5.2274,-.5762,6.5054;-1.7916,.2258,6.4648;-3.2881,.7879,7.9397;-2.8401,-1.3096,7.5892; Original File: 8_10 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 R27 R28 R29 1 1 1 1 5 5 5 6 6 6 7 7 7 7 14 14 14 15 15 15 16 16 23 24 24 24 25 25 25 2 3 4 5 6 9 10 8 11 13 8 12 14 23 17 18 22 16 19 22 20 21 24 25 26 27 28 29 30 1.4773 1.4708 1.4731 1.9151 1.5549 1.3606 1.3612 1.3997 1.361 1.3394 1.3562 1.362 1.5723 1.4197 1.3437 1.3473 1.3834 1.3236 1.3345 1.3651 1.3209 1.3099 1.3611 1.5604 1.3509 1.354 1.3332 1.3372 1.3438 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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 14 6 7 7 7 17 17 18 16 16 19 15 15 20 14 7 23 23 23 25 25 26 24 24 24 28 28 29 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 14 14 14 14 14 14 15 15 15 16 16 16 22 23 24 24 24 24 24 24 25 25 25 25 25 25 3 4 5 4 5 5 6 9 10 9 10 10 8 11 13 11 13 13 12 14 23 14 23 23 7 17 18 22 18 22 22 19 22 22 20 21 21 15 24 25 26 27 26 27 27 28 29 30 29 30 30 115.5094 115.2301 102.8498 116.1562 101.3498 102.522 117.9327 109.4074 109.5251 105.692 106.3248 107.4538 108.4723 109.5766 111.823 110.1207 110.1763 106.6647 112.4276 105.9577 111.2 107.465 109.9675 109.6543 123.7479 108.2307 108.1834 115.9482 108.0756 111.3873 104.682 121.4443 124.2244 113.9913 123.2696 123.9259 112.7624 121.9137 124.1822 106.923 112.9659 113.3343 108.2391 108.0836 107.1025 110.978 110.6064 109.2831 109.0759 108.5127 108.319 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 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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 13 12 14 23 8 8 8 12 12 12 23 23 23 8 12 14 7 17 18 19 19 22 22 16 19 7 7 7 23 23 23 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 23 23 23 24 24 24 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 23 23 23 22 22 22 16 16 16 16 22 22 24 24 24 25 25 25 25 25 25 25 25 25 6 9 10 6 9 10 6 9 10 8 11 13 8 11 13 8 11 13 7 7 7 6 6 6 17 18 22 17 18 22 17 18 22 24 24 24 15 15 15 20 21 20 21 14 14 25 26 27 28 29 30 28 29 30 28 29 30 -62.51 176.7352 59.197 177.7333 56.9784 -60.5597 57.392 -63.3628 179.099 57.3633 177.6108 -64.3377 -179.9793 -59.7319 58.3196 -65.9678 54.2797 172.3312 153.7303 33.822 -83.565 -71.5316 171.3576 52.2712 55.6409 172.5148 -70.3225 -64.7535 52.1204 169.2832 175.741 -67.3851 49.7777 -137.7897 -12.5985 105.3603 60.4763 -63.8723 179.5712 -178.2338 -0.7639 -5.3371 172.1328 89.6244 -97.0066 -174.1553 66.8812 -55.1685 -60.058 61.1478 -179.689 61.9262 -176.868 -57.7048 177.6055 -61.1886 57.9746 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. 0.00085 0.00306 0.00367 0.00411 0.00495 0.00528 0.00807 0.01255 0.01474 0.02787 0.02979 0.03675 0.04605 0.06780 0.07539 0.07860 0.07984 0.08363 0.08980 0.09298 0.09822 0.10475 0.10530 0.10702 0.11183 0.11251 0.12775 0.13365 0.14280 0.14742 0.15044 0.15606 0.16152 0.18165 0.18605 0.18921 0.19429 0.19623 0.19867 0.20571 0.20712 0.21148 0.21417 0.22011 0.22313 0.22954 0.23048 0.23149 0.23288 0.23845 0.24928 0.25876 0.26817 0.27777 0.28158 0.28822 0.29701 0.31757 0.32301 0.32746 0.33013 0.33629 0.34754 0.35580 0.36668 0.37798 0.37856 0.41448 0.41731 0.41846 0.42943 0.45117 0.47391 0.48434 0.49886 0.50683 0.51677 0.51969 0.52449 0.53347 0.53781 0.56430 0.66816 0.73213 Angle between quadratic step and forces= 78.54 degrees. 1 2 0.00035232 0.00000013 0.00000004 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 R27 R28 R29 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.79172 2.77940 2.78370 3.61894 2.93843 2.57122 2.57223 2.64498 2.57186 2.53108 2.56294 2.57372 2.97112 2.68280 2.53927 2.54597 2.61432 2.50125 2.52188 2.57974 2.49612 2.47527 2.57219 2.94869 2.55290 2.55863 2.51938 2.52690 2.53938 2.01602 2.01114 1.79507 2.02731 1.76889 1.78935 2.05831 1.90952 1.91157 1.84467 1.85572 1.87542 1.89320 1.91247 1.95168 1.92197 1.92294 1.86165 1.96223 1.84931 1.94081 1.87562 1.91930 1.91383 2.15981 1.88898 1.88816 2.02368 1.88628 1.94408 1.82705 2.11960 2.16812 1.98952 2.15146 2.16292 1.96808 2.12779 2.16739 1.86616 1.97163 1.97806 1.88913 1.88642 1.86929 1.93693 1.93045 1.90735 1.90373 1.89390 1.89052 -1.09101 3.08461 1.03318 3.10203 0.99446 -1.05697 1.00168 -1.10589 3.12587 1.00118 3.09989 -1.12291 -3.14123 -1.04252 1.01787 -1.15135 0.94736 3.00775 2.68310 0.59031 -1.45848 -1.24846 2.99075 0.91230 0.97112 3.01095 -1.22736 -1.13016 0.90967 2.95455 3.06726 -1.17609 0.86878 -2.40488 -0.21989 1.83888 1.05551 -1.11478 3.13411 -3.11077 -0.01333 -0.09315 3.00428 1.56424 -1.69309 -3.03958 1.16730 -0.96287 -1.04821 1.06723 -3.13616 1.08082 -3.08693 -1.00714 3.09980 -1.06794 1.01185 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00001 0.00002 0.00004 0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00007 -0.00003 -0.00004 0.00000 -0.00004 0.00008 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00005 -0.00003 -0.00006 0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00007 -0.00002 -0.00005 -0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00036 -0.00034 -0.00037 -0.00037 -0.00036 -0.00038 -0.00037 -0.00035 -0.00038 -0.00020 -0.00016 -0.00016 -0.00021 -0.00017 -0.00017 -0.00019 -0.00015 -0.00016 -0.00049 -0.00050 -0.00051 0.00047 0.00043 0.00047 0.00019 0.00015 0.00021 0.00013 0.00009 0.00015 0.00011 0.00007 0.00012 -0.00014 -0.00011 -0.00007 -0.00033 -0.00031 -0.00030 0.00008 0.00001 0.00006 -0.00000 -0.00015 -0.00016 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00007 -0.00003 -0.00004 0.00000 -0.00004 0.00008 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00005 -0.00003 -0.00006 0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00007 -0.00002 -0.00005 -0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00036 -0.00034 -0.00037 -0.00037 -0.00036 -0.00038 -0.00037 -0.00035 -0.00038 -0.00020 -0.00016 -0.00016 -0.00021 -0.00017 -0.00017 -0.00019 -0.00015 -0.00016 -0.00049 -0.00050 -0.00051 0.00047 0.00043 0.00047 0.00019 0.00015 0.00021 0.00013 0.00009 0.00015 0.00011 0.00007 0.00012 -0.00014 -0.00011 -0.00007 -0.00033 -0.00031 -0.00030 0.00008 0.00001 0.00006 -0.00000 -0.00015 -0.00016 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 2.79171 2.77942 2.78374 3.61895 2.93844 2.57122 2.57222 2.64499 2.57189 2.53106 2.56295 2.57369 2.97114 2.68279 2.53934 2.54594 2.61428 2.50126 2.52184 2.57982 2.49610 2.47526 2.57219 2.94869 2.55288 2.55865 2.51939 2.52689 2.53940 2.01603 2.01113 1.79509 2.02732 1.76888 1.78933 2.05829 1.90953 1.91158 1.84467 1.85572 1.87543 1.89320 1.91246 1.95168 1.92201 1.92291 1.86165 1.96228 1.84928 1.94075 1.87564 1.91931 1.91383 2.15985 1.88896 1.88814 2.02372 1.88626 1.94405 1.82708 2.11967 2.16811 1.98947 2.15146 2.16289 1.96810 2.12778 2.16742 1.86615 1.97164 1.97806 1.88912 1.88640 1.86930 1.93691 1.93046 1.90734 1.90374 1.89391 1.89053 -1.09137 3.08427 1.03282 3.10166 0.99411 -1.05734 1.00131 -1.10624 3.12549 1.00098 3.09973 -1.12307 -3.14144 -1.04269 1.01770 -1.15155 0.94721 3.00759 2.68261 0.58981 -1.45899 -1.24799 2.99118 0.91278 0.97131 3.01110 -1.22715 -1.13003 0.90977 2.95470 3.06737 -1.17603 0.86891 -2.40502 -0.21999 1.83881 1.05518 -1.11510 3.13381 -3.11069 -0.01332 -0.09309 3.00428 1.56409 -1.69324 -3.03959 1.16730 -0.96289 -1.04822 1.06723 -3.13616 1.08082 -3.08693 -1.00713 3.09980 -1.06795 1.01185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001548 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.796835e-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 R27 R28 R29 1 1 1 1 5 5 5 6 6 6 7 7 7 7 14 14 14 15 15 15 16 16 23 24 24 24 25 25 25 2 3 4 5 6 9 10 8 11 13 8 12 14 23 17 18 22 16 19 22 20 21 24 25 26 27 28 29 30 1.4773 1.4708 1.4731 1.9151 1.5549 1.3606 1.3612 1.3997 1.361 1.3394 1.3562 1.362 1.5723 1.4197 1.3437 1.3473 1.3834 1.3236 1.3345 1.3651 1.3209 1.3099 1.3611 1.5604 1.3509 1.354 1.3332 1.3372 1.3438 -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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 14 6 7 7 7 17 17 18 16 16 19 15 15 20 14 7 23 23 23 25 25 26 24 24 24 28 28 29 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 14 14 14 14 14 14 15 15 15 16 16 16 22 23 24 24 24 24 24 24 25 25 25 25 25 25 3 4 5 4 5 5 6 9 10 9 10 10 8 11 13 11 13 13 12 14 23 14 23 23 7 17 18 22 18 22 22 19 22 22 20 21 21 15 24 25 26 27 26 27 27 28 29 30 29 30 30 115.5094 115.2301 102.8498 116.1562 101.3498 102.522 117.9327 109.4074 109.5251 105.692 106.3248 107.4538 108.4723 109.5766 111.823 110.1207 110.1763 106.6647 112.4276 105.9577 111.2 107.465 109.9675 109.6543 123.7479 108.2307 108.1834 115.9482 108.0756 111.3873 104.682 121.4443 124.2244 113.9913 123.2696 123.9259 112.7624 121.9137 124.1822 106.923 112.9659 113.3343 108.2391 108.0836 107.1025 110.978 110.6064 109.2831 109.0759 108.5127 108.319 -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 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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 13 12 14 23 8 8 8 12 12 12 23 23 23 8 12 14 7 17 18 19 19 22 22 16 19 7 7 7 23 23 23 26 26 26 27 27 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 23 23 23 24 24 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 23 23 23 22 22 22 16 16 16 16 22 22 24 24 24 25 25 25 25 25 25 25 25 6 9 10 6 9 10 6 9 10 8 11 13 8 11 13 8 11 13 7 7 7 6 6 6 17 18 22 17 18 22 17 18 22 24 24 24 15 15 15 20 21 20 21 14 14 25 26 27 28 29 30 28 29 30 28 29 -62.51 176.7352 59.197 177.7333 56.9784 -60.5597 57.392 -63.3628 179.099 57.3633 177.6108 -64.3377 -179.9793 -59.7319 58.3196 -65.9678 54.2797 172.3312 153.7303 33.822 -83.565 -71.5316 171.3576 52.2712 55.6409 172.5148 -70.3225 -64.7535 52.1204 169.2832 175.741 -67.3851 49.7777 -137.7897 -12.5985 105.3603 60.4763 -63.8723 179.5712 -178.2338 -0.7639 -5.3371 172.1328 89.6244 -97.0066 -174.1553 66.8812 -55.1685 -60.058 61.1478 -179.689 61.9262 -176.868 -57.7048 177.6055 -61.1886 -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 6-311+G(d,p) (5D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.477312 0.000000 1.470797 2.493429 0.000000 1.473071 2.491506 2.498666 0.000000 1.915062 2.666138 2.634263 2.657194 0.000000 2.979121 3.311783 4.065430 3.256446 1.554949 0.000000 4.594791 4.096008 5.831895 4.959241 3.664679 2.430557 0.000000 3.253661 2.928520 4.496232 3.691293 2.399185 1.399662 1.356247 0.000000 2.692665 3.831335 2.960924 3.045927 1.360634 2.326726 4.705741 3.543479 0.000000 2.694935 3.018277 2.996553 3.825664 1.361167 2.336769 3.834785 2.779493 2.194333 0.000000 4.159221 4.516824 5.016795 4.508117 2.385007 1.360968 2.716881 2.263151 2.706727 2.669070 0.000000 5.332981 4.872311 6.367585 5.920676 4.086756 3.008613 1.361956 2.259150 5.028926 3.850475 2.720082 0.000000 3.359871 3.894325 4.546172 3.012489 2.400056 1.339389 3.061555 2.246379 2.722449 3.521835 2.166029 3.908572 0.000000 5.078213 4.151655 6.343796 5.489568 4.662339 3.701742 1.572250 2.341765 5.875774 4.745273 4.229422 2.369013 4.254826 0.000000 4.257351 3.371601 5.660319 4.188662 4.651057 3.969020 3.086757 2.913097 5.794727 5.243962 5.049339 4.354223 3.977083 2.402973 0.000000 4.102816 2.988850 5.352040 4.164897 4.971782 4.682375 4.089559 3.673466 6.160476 5.477885 5.873201 5.240942 4.805811 3.260488 1.323606 0.000000 4.799578 3.652471 5.879279 5.525084 4.565128 4.015264 2.366312 2.654486 5.883989 4.358421 4.598774 2.769285 4.841023 1.343722 2.892400 3.231552 0.000000 6.407165 5.473993 7.646599 6.807568 5.845811 4.767204 2.368362 3.499183 7.002885 5.815113 5.018104 2.655374 5.288137 1.347267 3.470942 4.341297 2.178100 0.000000 4.203931 3.762835 5.665499 3.717953 4.499031 3.675868 3.315464 3.016272 5.416210 5.381773 4.775420 4.676129 3.245591 3.190562 1.334519 2.318577 3.933707 4.207964 0.000000 4.775067 3.414558 5.841308 5.145191 5.640299 5.467422 4.586461 4.311846 6.922189 5.861906 6.561501 5.521530 5.831740 3.454029 2.326989 1.320888 3.010193 4.355167 3.544187 0.000000 3.905332 3.036360 5.036674 3.711374 5.184499 5.147666 5.086453 4.420282 6.226527 5.857048 6.452919 6.276943 5.090539 4.481943 2.324417 1.309855 4.423517 5.615539 2.751365 2.190732 0.000000 5.154559 4.201239 6.528940 5.271617 5.138750 4.207896 2.507856 2.942828 6.323107 5.505091 4.998724 3.619440 4.400070 1.383437 1.365142 2.376570 2.252843 2.161904 2.264076 2.818045 3.584996 0.000000 5.335535 5.055043 6.655472 5.335553 4.365141 2.868592 1.419677 2.290733 5.152560 4.823893 2.994427 2.278369 2.910823 2.447234 3.434109 4.670315 3.594596 2.865574 3.200940 5.394796 5.571513 2.869921 0.000000 6.564489 6.351809 7.820095 6.561111 5.372789 3.843544 2.457544 3.482928 5.989952 5.716409 3.512496 2.667015 3.855976 3.421264 4.706789 5.966446 4.568729 3.347240 4.445722 6.620937 6.901958 3.958632 1.361143 0.000000 7.358320 7.260221 8.677881 7.052515 6.313800 4.762705 3.731424 4.568308 6.776610 6.895425 4.556996 4.196163 4.335517 4.512698 5.229693 6.549904 5.783600 4.422262 4.660281 7.368615 7.351111 4.634161 2.350312 1.560378 0.000000 6.708074 6.699853 7.806849 6.797697 5.210200 3.765045 2.998867 3.790217 5.604788 5.436285 2.977695 2.748169 3.909810 4.285853 5.673156 6.864245 5.218902 4.299331 5.370348 7.511395 7.736291 5.034811 2.261124 1.350935 2.362059 0.000000 7.429469 6.995116 8.672668 7.574412 6.291731 4.840151 2.918960 4.200372 7.043130 6.422560 4.484777 2.791457 5.056216 3.410305 5.136759 6.343615 4.503986 2.810736 5.165447 6.772193 7.433926 4.085423 2.268458 1.353968 2.362116 2.175794 0.000000 6.944985 7.094477 8.224417 6.442527 5.924301 4.441591 4.119651 4.590038 6.174515 6.707770 4.306503 4.734253 3.701575 5.103737 5.374750 6.652105 6.312880 5.320331 4.524024 7.640081 7.248289 5.106678 2.747901 2.387829 1.333199 2.783269 3.528365 0.000000 7.645378 7.374887 9.050919 7.260979 6.893862 5.382447 4.059259 4.933109 7.503789 7.526411 5.455142 4.753742 4.899048 4.392756 4.809609 6.117497 5.733496 4.206472 4.285844 6.917062 6.929990 4.176081 2.753291 2.385684 1.337176 3.527184 2.771129 2.175022 0.000000 8.583261 8.512905 9.854499 8.310073 7.395618 5.850345 4.800200 5.726494 7.760844 7.882219 5.406630 4.977271 5.481287 5.583865 6.523613 7.843951 6.825618 5.264921 5.997824 8.600773 8.681030 5.819316 3.517046 2.371796 1.343783 2.721436 2.722460 2.172751 2.173324 0.000000 0.2140098 0.1204824 0.0992658 1 -2652.69700971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.25D-14 1.08D-09 XBig12= 1.06D+02 2.39D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.25D-14 1.08D-09 XBig12= 3.43D+01 8.47D-01. 90 vectors produced by pass 2 Test12= 7.25D-14 1.08D-09 XBig12= 3.58D-01 4.85D-02. 90 vectors produced by pass 3 Test12= 7.25D-14 1.08D-09 XBig12= 6.96D-03 8.84D-03. 90 vectors produced by pass 4 Test12= 7.25D-14 1.08D-09 XBig12= 3.83D-05 4.99D-04. 90 vectors produced by pass 5 Test12= 7.25D-14 1.08D-09 XBig12= 9.07D-08 2.31D-05. 69 vectors produced by pass 6 Test12= 7.25D-14 1.08D-09 XBig12= 2.28D-10 1.64D-06. 6 vectors produced by pass 7 Test12= 7.25D-14 1.08D-09 XBig12= 3.71D-13 5.14D-08. 3 vectors produced by pass 8 Test12= 7.25D-14 1.08D-09 XBig12= 5.99D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 618 with 93 vectors. Isotropic polarizability for W= 0.000000 149.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT67715S Tue Oct 7 18:20:39 2025 -24.66307 -24.65376 -24.65285 -24.64761 -24.64658 -24.64155 -24.63266 -24.63048 -24.62741 -24.60146 -24.60112 -19.14823 -19.13704 -19.12959 -18.96939 -18.96911 -18.96809 -10.39773 -10.38072 -10.36145 -10.35819 -10.34042 -10.27277 -10.25764 -10.24565 -7.98404 -5.94697 -5.94620 -5.94613 -1.29088 -1.25180 -1.24267 -1.22348 -1.22161 -1.20457 -1.20007 -1.19779 -1.18140 -1.17886 -1.17199 -1.17094 -1.16307 -1.14793 -1.11458 -1.07832 -1.04597 -1.03677 -0.99061 -0.85560 -0.85428 -0.77694 -0.73665 -0.72270 -0.67780 -0.65350 -0.63101 -0.60113 -0.59323 -0.58226 -0.57141 -0.56641 -0.55611 -0.55541 -0.55093 -0.54272 -0.53272 -0.52639 -0.52063 -0.51737 -0.50461 -0.49238 -0.48351 -0.46133 -0.45989 -0.45828 -0.44154 -0.43833 -0.43221 -0.43072 -0.42199 -0.41334 -0.41133 -0.40854 -0.40373 -0.40130 -0.39543 -0.39384 -0.39301 -0.39018 -0.38189 -0.38025 -0.37825 -0.37594 -0.37473 -0.36981 -0.36638 -0.35942 -0.35796 -0.35293 -0.35007 -0.34321 -0.34100 -0.33791 -0.33658 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0.48583 0.48890 0.49212 0.49693 0.49901 0.50399 0.50953 0.51620 0.51697 0.52330 0.52504 0.53130 0.53301 0.54178 0.54387 0.54754 0.55030 0.55296 0.55878 0.56106 0.56584 0.56945 0.57582 0.57986 0.58268 0.59029 0.59698 0.60191 0.60600 0.61638 0.61785 0.62790 0.63261 0.63635 0.64566 0.65022 0.65929 0.67188 0.67564 0.68120 0.69028 0.70346 0.70930 0.71597 0.72420 0.73405 0.73812 0.75224 0.75706 0.76715 0.77142 0.78262 0.78735 0.80609 0.80915 0.83314 0.84059 0.86630 0.86935 0.87479 0.87908 0.88826 0.89969 0.92371 0.92597 0.93187 0.94237 0.94544 0.97502 1.01165 1.04071 1.04983 1.06481 1.08111 1.09718 1.10032 1.12317 1.13214 1.14035 1.15604 1.15947 1.18282 1.18959 1.19945 1.20263 1.21812 1.22804 1.24946 1.26471 1.27808 1.28054 1.30375 1.30500 1.31489 1.32561 1.33992 1.34680 1.35220 1.35327 1.36297 1.38275 1.38963 1.39950 1.40430 1.41527 1.41995 1.42283 1.44115 1.44740 1.45643 1.46141 1.47682 1.47812 1.48156 1.49380 1.49526 1.50083 1.50183 1.51081 1.51227 1.51653 1.52668 1.52999 1.53301 1.53385 1.54153 1.54504 1.54702 1.55148 1.55568 1.56162 1.56789 1.56961 1.57314 1.57670 1.58030 1.58432 1.58709 1.60162 1.60279 1.60552 1.60938 1.61733 1.61945 1.63027 1.64052 1.64530 1.65609 1.66397 1.66857 1.67096 1.67440 1.68148 1.69322 1.70561 1.71599 1.71919 1.72486 1.73209 1.73716 1.74336 1.75533 1.77033 1.78637 1.80008 1.81325 1.81404 1.81950 1.84281 1.87020 1.87067 1.89226 1.89657 1.90388 1.91075 1.91976 1.92219 1.94025 1.94986 1.95693 1.96877 1.98207 1.98626 2.00305 2.02187 2.02849 2.04145 2.06039 2.07763 2.08773 2.09011 2.09887 2.11104 2.13630 2.14534 2.15194 2.16309 2.18840 2.19873 2.22118 2.23360 2.24878 2.26361 2.29861 2.32484 2.32893 2.36865 2.38758 2.46731 2.52975 2.76973 2.83223 2.86853 2.87532 2.88432 2.89324 2.91266 2.91543 2.92789 2.93397 2.94948 2.95459 2.96589 2.97094 2.98331 2.98999 2.99683 3.00086 3.00561 3.01132 3.03212 3.03989 3.04588 3.06343 3.07554 3.09255 3.10642 3.12105 3.12406 3.14172 3.15103 3.16377 3.20099 3.20335 3.23621 3.29375 3.30291 3.30991 3.31562 3.32062 3.36105 3.40282 3.44113 3.51595 3.54061 3.55499 3.74554 3.74753 3.75060 3.75507 3.78746 3.79402 3.79824 3.80796 3.81155 3.81873 3.82307 3.82659 3.82705 3.83126 3.83715 3.84290 3.84794 3.85078 3.85302 3.85697 3.86242 3.86600 3.86885 3.87222 3.87650 3.87914 3.88092 3.88571 3.89032 3.89393 3.89906 3.91205 3.91360 3.91957 3.92706 3.92876 3.93694 3.94518 3.95466 3.96507 3.98639 4.01256 4.02186 4.03080 4.03572 4.03868 4.06909 4.08054 4.08081 4.08666 4.10674 4.11289 4.11554 4.11851 4.16817 4.17953 4.19286 4.21415 4.23114 4.24918 4.25187 4.25622 4.26744 4.27392 4.31159 4.34867 4.36254 4.37922 4.61204 4.70717 4.73176 4.76952 4.84270 4.89227 4.93565 4.95809 4.97061 4.98113 5.01145 5.02962 5.03704 5.04416 5.05451 5.17160 5.19918 5.21147 5.22114 5.23637 5.24823 5.26189 5.26848 5.28819 5.31570 5.42287 5.43471 5.45458 5.49761 5.50412 5.70542 5.78563 5.88931 6.37253 6.37659 6.39192 6.39389 6.41134 6.42235 6.42273 6.42973 6.43526 6.44032 6.44446 6.44991 6.45849 6.46460 6.47305 6.47503 6.48058 6.48890 6.49862 6.50429 6.50836 6.51481 6.52597 6.52920 6.53844 6.55469 6.57073 6.57882 6.59205 6.60513 6.60935 6.63864 6.66056 6.66524 6.68666 6.71829 6.74551 6.79179 6.82241 6.84596 6.87429 6.88715 6.89589 6.90475 7.00174 8.36664 17.52516 17.60300 17.63032 23.54884 23.57696 23.61185 23.62071 23.63759 23.69573 23.71601 24.22207 49.97902 49.99089 50.01526 50.02309 50.06123 50.08961 66.80014 66.81041 66.82885 66.83460 66.84482 66.84942 66.86168 66.87364 66.88210 66.88447 66.89385 66.91241 66.91635 66.92392 66.95460 189.46698 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 26 27 28 29 30 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F F 0.345445 -0.231614 -0.238452 -0.234488 -0.296756 0.018176 -1.099429 0.296540 -0.061671 -0.030862 -0.083837 0.015533 -0.014257 0.528804 -0.088982 0.200667 -0.049491 -0.052070 -0.047165 -0.074480 -0.050918 -0.011271 0.145593 -0.247208 0.755003 -0.047607 -0.064884 -0.070257 -0.080355 -0.129704 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F F 0.345445 -0.231614 -0.238452 -0.234488 -0.296756 0.018176 -1.099429 0.296540 -0.061671 -0.030862 -0.083837 0.015533 -0.014257 0.528804 -0.088982 0.200667 -0.049491 -0.052070 -0.047165 -0.074480 -0.050918 -0.011271 0.145593 -0.247208 0.755003 -0.047607 -0.064884 -0.070257 -0.080355 -0.129704 -1.00000 137.679 -3.290 162.233 -4.459 -16.866 147.657 207.833 -1.191 217.267 0.636 -13.703 197.134 -2.2365 -0.0014 -0.0011 -0.0007 1.4573 2.6659 14.9925 19.7101 21.7970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9839 19.6885 21.7959 25.0086 32.8694 41.2378 55.1442 62.8714 68.2312 70.9886 90.1855 102.2178 117.7415 123.7908 159.1891 169.4665 179.5371 195.0606 206.5624 212.6612 218.8173 225.9975 237.5396 252.2616 279.6914 293.7276 296.1980 305.5721 313.3161 320.4746 349.2038 362.9501 382.3880 390.9167 395.6134 419.2740 452.5371 463.4283 492.6188 504.7935 517.6851 522.9023 538.4267 546.4106 576.2533 580.8477 592.7376 599.3482 602.0001 615.3243 617.6157 651.7408 666.0707 704.3597 742.1749 761.2237 777.9982 840.2735 861.4806 929.9513 992.9397 1011.5146 1041.2685 1086.2160 1104.4268 1108.9822 1118.7324 1128.4516 1139.2312 1156.9219 1162.6985 1185.0017 1193.7967 1198.5345 1207.7360 1212.1998 1223.6600 1230.8725 1264.2000 1287.4710 1321.1171 1322.8938 1366.7167 1882.9096 17.5790 17.4123 17.6881 18.2581 18.0331 18.1155 18.0615 17.3135 17.8787 17.7528 18.2471 17.9981 17.6641 17.4161 17.5800 17.2402 17.5978 17.1121 17.9654 17.6305 17.9942 18.4729 17.7077 18.1536 18.0526 18.5576 18.2881 18.5272 18.2092 18.2162 17.9464 18.4285 17.6253 17.4265 17.2688 15.0297 15.8857 16.9554 17.1627 17.5356 17.3988 17.8054 17.4607 16.3040 15.2456 16.2822 16.3498 19.0424 18.2854 16.7583 17.6841 16.3197 16.1523 15.7897 17.1290 15.9381 16.9661 16.1712 16.2999 13.6602 15.5118 13.4483 13.2700 13.5261 13.3306 13.4794 13.1971 13.0658 13.0728 13.4429 13.9164 12.9638 13.2231 12.6801 15.5155 13.6210 15.6187 18.5105 13.2217 12.8212 12.7075 13.1712 12.4932 12.1595 0.0023 0.0040 0.0050 0.0067 0.0115 0.0182 0.0324 0.0403 0.0490 0.0527 0.0874 0.1108 0.1443 0.1572 0.2625 0.2917 0.3342 0.3836 0.4516 0.4698 0.5076 0.5559 0.5887 0.6806 0.8320 0.9433 0.9453 1.0193 1.0532 1.1023 1.2894 1.4303 1.5184 1.5690 1.5924 1.5567 1.9168 2.1455 2.4539 2.6327 2.7473 2.8684 2.9824 2.8680 2.9828 3.2366 3.3845 4.0302 3.9043 3.7384 3.9744 4.0842 4.2221 4.6154 5.5590 5.4414 6.0505 6.7272 7.1273 6.9603 9.0107 8.1070 8.4771 9.4027 9.5802 9.7672 9.7315 9.8029 9.9963 10.6011 11.0844 10.7256 11.1031 10.7319 13.3340 11.7925 13.7790 16.5232 12.4499 12.5215 13.0675 13.5808 13.7493 25.3994 1.5794 0.5479 0.9776 0.0132 0.5619 0.4165 0.2439 2.1796 0.8107 0.2333 1.4783 0.5573 0.0119 2.8017 0.4216 0.7925 0.6619 0.5707 1.5597 1.7817 3.3268 2.2351 0.5130 0.3782 1.9176 0.4385 1.0964 3.0160 0.6220 0.6481 1.0864 1.2413 2.1279 3.2319 1.5403 2.4968 2.7222 2.2045 18.0848 23.9306 2.1195 10.4751 0.8060 3.0145 7.5615 17.6049 7.7031 95.2440 33.1821 12.4955 32.1545 32.7984 1.5861 31.1917 21.6196 58.0637 1.9452 86.9198 25.3017 90.5692 81.5196 121.8765 5.4223 398.6130 63.0632 258.2161 58.9382 95.0393 122.9459 425.6562 417.6803 256.7859 198.7599 185.3461 244.6360 958.6704 530.1904 287.8141 334.0790 183.5854 87.7343 245.4838 1.7427 27.1979 0.14 -0.04 -0.09 0.28 0.07 0.13 -0.12 -0.13 -0.11 0.30 -0.06 -0.34 0.04 -0.04 0.01 0.05 0.02 0.03 0.01 0.01 -0.00 0.02 0.01 0.01 -0.00 -0.13 -0.01 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