Gaussian 16 GINC-C151413 ANFRY Original File: 9_6 ES64L-G16RevC.02 7-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 (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 506.12404479999964 -1 1 AuxInfo=1/0/N:5;6;7;13;14;21;24;25;9;10;11;12;15;16;17;18;19;20;22;29;30;31;2;3;4;8;23;26;27;1;28/rA:31nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0F0O0C0C0O0O0H0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2868,.08,4.6609;-4.1602,1.2119,5.0341;-1.8974,.4115,4.5938;-3.639,-1.1657,5.2656;-3.8064,-.105,2.8528;-4.0766,1.2862,2.2892;-5.7745,2.9532,2.5411;-5.3551,1.6389,2.6373;-4.9082,-.8726,2.7524;-2.8384,-.7199,2.1423;-3.1576,2.1525,2.7327;-5.1329,3.6322,1.5565;-7.2813,2.9001,2.1424;-5.6054,3.7574,3.8726;-3.9515,1.3289,.9331;-8.0705,2.5885,3.1593;-7.4783,1.998,1.1856;-4.3362,4.1711,4.0184;-6.3134,4.9128,3.7423;-7.6913,4.0717,1.6571;-6.5575,2.3852,7.1076;-6.972,2.927,8.2605;-6.054,2.9972,4.882;-5.9639,3.4881,6.198;-4.5172,3.9189,6.7405;-4.4598,4.9457,7.3513;-3.5655,3.0952,6.5148;-3.7529,2.2474,5.8906;-6.7958,4.568,6.3168;-5.679,1.4446,7.428;-7.6155,1.7888,6.5631; g16 Output=./9_6.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: 9_6 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 R30 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 21 23 24 24 25 25 27 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 23 22 24 30 31 24 25 29 26 27 28 1.4776 1.43 1.4288 1.8904 1.5251 1.3466 1.3491 1.3712 1.3386 1.3626 1.383 1.3572 1.5595 1.5647 1.3244 1.3296 1.3327 1.3428 1.3614 1.3409 1.3396 1.548 1.3264 1.3309 1.4075 1.604 1.3683 1.1962 1.2788 1.0694 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 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 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 22 22 22 24 24 30 14 21 21 21 23 23 25 24 24 26 25 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 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 27 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 23 19 23 23 24 30 31 30 31 31 24 23 25 29 25 29 29 26 27 27 28 114.1126 114.5398 98.8615 117.4833 104.1741 104.581 108.2345 110.6068 110.5532 110.3371 110.3817 106.7392 107.8158 110.2603 112.3391 112.9264 109.2823 104.2727 112.4895 106.1651 113.3589 106.7582 108.0025 109.8499 120.635 112.7981 110.5042 111.1205 107.735 107.639 106.7861 110.6678 107.3701 108.2399 103.9221 114.1451 112.2841 109.6443 106.4895 106.7024 113.1542 112.5623 107.9149 118.9947 106.0455 109.789 106.1506 117.8809 108.5094 107.8775 116.5265 116.0113 127.3976 118.8988 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 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 D61 D62 D63 D64 D65 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 22 22 22 30 30 30 31 31 31 14 14 14 21 21 23 23 29 29 24 26 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 7 7 7 7 7 7 14 14 14 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 23 18 19 23 18 19 23 24 24 24 23 25 29 23 25 29 23 25 29 21 25 29 26 27 26 27 26 27 28 28 36.0892 -84.8954 157.096 -81.6744 157.341 39.3324 154.4412 33.4566 -84.552 -83.1758 40.5197 156.3561 37.976 161.6715 -82.4921 155.7112 -80.5933 35.2431 164.7741 42.7112 -72.8555 29.6044 146.0224 -93.2947 76.6737 -43.9879 -162.3469 -163.1138 76.2246 -42.1344 -46.2507 -166.9122 74.7288 80.5218 -166.6831 -45.2551 -44.8206 67.9745 -170.5975 -160.9017 -48.1065 73.3215 177.8293 54.1201 -63.8269 -156.9816 74.6576 -41.6923 84.3044 -44.0564 -160.4063 -38.3768 -166.7377 76.9125 -179.9667 -56.5516 66.3606 -102.2589 75.0368 136.2291 -46.4752 12.998 -169.7064 7.3207 -175.7254 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 31 1.00e+00 60 F Berny optimization. local minimum Step number 28 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00189 0.00291 0.00334 0.00458 0.00610 0.01120 0.01636 0.02529 0.03498 0.04867 0.05225 0.05498 0.06427 0.07117 0.07224 0.07953 0.08131 0.08323 0.08533 0.08869 0.08948 0.09058 0.09294 0.10097 0.10495 0.10767 0.11347 0.12403 0.13782 0.13841 0.17389 0.17570 0.18217 0.19459 0.20055 0.20325 0.20674 0.21279 0.21857 0.22499 0.23681 0.23958 0.24540 0.24675 0.24881 0.25042 0.25194 0.25395 0.25423 0.25793 0.26264 0.26798 0.27373 0.27724 0.28523 0.29653 0.30407 0.32295 0.34811 0.35988 0.40590 0.45332 0.48134 0.49985 0.51714 0.52253 0.52672 0.53983 0.54645 0.55699 0.56194 0.57095 0.57483 0.58417 0.58920 0.59298 0.59569 0.60335 0.64475 0.67730 0.78325 0.91532 1.05707 1.06158 1.18403 3.30444 -9.07022089e-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 R30 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 A52 A53 A54 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 D61 D62 D63 D64 D65 2.83778 2.76853 2.76555 3.60618 2.94310 2.55995 2.56292 2.60663 2.53973 2.57704 2.61869 2.57735 2.96247 2.96935 2.51863 2.53464 2.53689 2.55152 2.56509 2.57580 2.54264 2.94483 2.51419 2.53959 2.66477 2.99191 2.57698 2.27282 2.46239 1.93522 1.99262 1.98660 1.77627 2.05175 1.81790 1.79121 2.03765 1.91340 1.88651 1.87498 1.86413 1.88140 1.87987 1.93602 1.90563 1.96362 1.91878 1.85965 1.98411 1.85134 1.91594 1.85529 1.86128 1.99846 2.16860 1.95459 1.89715 1.94033 1.89260 1.89537 1.88185 1.89984 1.90073 1.88649 1.85486 1.96066 1.95995 1.90531 1.89481 1.88167 1.95807 1.92812 1.89403 2.12732 1.81801 1.95289 1.84795 2.03298 1.91454 1.88858 2.04854 2.05275 2.17998 2.11874 0.85738 -1.27895 2.95785 -1.21852 2.92833 0.88195 2.91693 0.78060 -1.26579 -1.22227 0.93366 2.97790 0.93391 3.08985 -1.14910 2.94859 -1.17866 0.86558 3.00856 0.86953 -1.20000 0.20993 2.24227 -1.87300 0.98113 -1.10955 3.10491 3.09850 1.00781 -1.06091 -1.13451 3.05799 0.98927 1.13320 -3.13473 -1.00093 -1.02351 0.99174 3.12554 -3.07027 -1.05502 1.07878 3.06783 0.97145 -1.11830 -3.12682 0.94576 -1.10801 1.05528 -1.15532 3.07409 -1.06055 3.01203 0.95826 3.06089 -1.06271 1.08938 -1.85919 1.21928 2.33557 -0.86915 0.17011 -3.03461 0.22403 -2.98592 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00001 -0.00000 -0.00001 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0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00010 -0.00011 -0.00011 0.00017 0.00015 0.00016 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00009 -0.00010 -0.00011 -0.00009 -0.00011 -0.00011 -0.00010 -0.00011 0.00004 0.00002 0.00003 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 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0.00010 0.00010 0.00008 0.00009 -0.00003 -0.00000 -0.00002 0.00007 0.00011 0.00003 0.00008 0.00005 0.00009 -0.00007 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00007 -0.00001 0.00005 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00005 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00002 0.00001 0.00002 -0.00000 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00007 -0.00008 0.00022 0.00021 0.00020 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00011 -0.00009 -0.00014 -0.00015 -0.00013 -0.00017 -0.00015 -0.00013 -0.00018 -0.00000 -0.00005 -0.00006 0.00003 0.00001 0.00003 0.00005 0.00002 0.00005 0.00005 0.00002 0.00004 0.00003 0.00006 0.00004 0.00006 0.00010 0.00002 0.00006 0.00004 0.00008 -0.00003 0.00002 2.83777 2.76853 2.76555 3.60616 2.94310 2.55994 2.56292 2.60664 2.53972 2.57707 2.61870 2.57735 2.96245 2.96934 2.51862 2.53464 2.53691 2.55146 2.56513 2.57582 2.54265 2.94482 2.51421 2.53956 2.66470 2.99191 2.57703 2.27281 2.46243 1.93520 1.99262 1.98660 1.77626 2.05176 1.81789 1.79120 2.03761 1.91343 1.88652 1.87498 1.86412 1.88139 1.87986 1.93603 1.90562 1.96365 1.91876 1.85967 1.98413 1.85130 1.91598 1.85531 1.86127 1.99845 2.16860 1.95457 1.89714 1.94033 1.89263 1.89537 1.88187 1.89988 1.90070 1.88646 1.85487 1.96067 1.95993 1.90532 1.89480 1.88168 1.95806 1.92812 1.89404 2.12732 1.81803 1.95290 1.84794 2.03298 1.91454 1.88856 2.04858 2.05273 2.17997 2.11878 0.85734 -1.27899 2.95779 -1.21855 2.92830 0.88190 2.91689 0.78056 -1.26584 -1.22229 0.93368 2.97792 0.93391 3.08987 -1.14907 2.94858 -1.17864 0.86560 3.00852 0.86946 -1.20008 0.21015 2.24248 -1.87280 0.98103 -1.10966 3.10479 3.09839 1.00770 -1.06103 -1.13463 3.05787 0.98914 1.13309 -3.13482 -1.00107 -1.02366 0.99162 3.12537 -3.07042 -1.05515 1.07860 3.06783 0.97140 -1.11837 -3.12678 0.94577 -1.10798 1.05533 -1.15530 3.07413 -1.06050 3.01205 0.95830 3.06092 -1.06264 1.08942 -1.85913 1.21938 2.33559 -0.86908 0.17015 -3.03452 0.22400 -2.98589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000710 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.096968e-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 R30 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 21 23 24 24 25 25 27 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 23 22 24 30 31 24 25 29 26 27 28 1.5017 1.465 1.4635 1.9083 1.5574 1.3547 1.3562 1.3794 1.344 1.3637 1.3858 1.3639 1.5677 1.5713 1.3328 1.3413 1.3425 1.3502 1.3574 1.3631 1.3455 1.5583 1.3305 1.3439 1.4101 1.5833 1.3637 1.2027 1.303 1.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 22 22 22 24 24 30 14 21 21 21 23 23 25 24 24 26 25 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 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 27 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 23 19 23 23 24 30 31 30 31 31 24 23 25 29 25 29 29 26 27 27 28 114.1686 113.8236 101.7727 117.5565 104.158 102.6285 116.7486 109.6298 108.0889 107.4285 106.8065 107.7961 107.7084 110.926 109.1848 112.5073 109.938 106.5503 113.6813 106.0742 109.7755 106.3006 106.6433 114.5031 124.2517 111.9899 108.6989 111.1725 108.4383 108.5966 107.8222 108.8527 108.9035 108.0882 106.2759 112.3374 112.2966 109.166 108.5648 107.812 112.1894 110.4733 108.5197 121.8866 104.1645 111.8921 105.8799 116.4811 109.6953 108.2076 117.3728 117.6139 124.9037 121.3951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 22 22 22 30 30 30 31 31 31 14 14 14 21 21 23 23 29 29 24 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 7 7 7 7 7 7 14 14 14 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 23 18 19 23 18 19 23 24 24 24 23 25 29 23 25 29 23 25 29 21 25 29 26 27 26 27 26 27 28 49.1242 -73.2786 169.4722 -69.816 167.7812 50.532 167.1277 44.7249 -72.5243 -70.031 53.495 170.6212 53.5093 177.0352 -65.8386 168.9418 -67.5322 49.594 172.3779 49.8203 -68.7549 12.0279 128.4724 -107.3149 56.2146 -63.5728 177.8983 177.5308 57.7434 -60.7855 -65.0027 175.2099 56.6809 64.9278 -179.6069 -57.349 -58.6427 56.8226 179.0804 -175.9134 -60.4482 61.8097 175.7738 55.66 -64.0741 -179.1534 54.1883 -63.4843 60.4631 -66.1952 176.1322 -60.765 172.5767 54.9041 175.3763 -60.8885 62.4169 -106.5237 69.8596 133.8184 -49.7983 9.7466 -173.8701 12.8361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 506.12404479999964 AuxInfo=1/0/N:5;6;7;13;14;21;24;25;9;10;11;12;15;16;17;18;19;20;22;29;30;31;2;3;4;8;23;26;27;1;28/rA:31nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0F0O0C0C0O0O0H0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2868,.08,4.6609;-4.1602,1.2119,5.0341;-1.8974,.4115,4.5938;-3.639,-1.1657,5.2656;-3.8064,-.105,2.8528;-4.0766,1.2862,2.2892;-5.7745,2.9532,2.5411;-5.3551,1.6389,2.6373;-4.9082,-.8726,2.7524;-2.8384,-.7199,2.1423;-3.1576,2.1525,2.7327;-5.1329,3.6322,1.5565;-7.2813,2.9001,2.1424;-5.6054,3.7575,3.8726;-3.9515,1.3289,.933;-8.0705,2.5885,3.1592;-7.4783,1.998,1.1856;-4.3362,4.171,4.0184;-6.3135,4.9128,3.7423;-7.6912,4.0717,1.6571;-6.5575,2.3852,7.1076;-6.972,2.927,8.2605;-6.054,2.9972,4.882;-5.9639,3.4881,6.198;-4.5172,3.9189,6.7405;-4.4598,4.9457,7.3513;-3.5655,3.0952,6.5148;-3.7529,2.2474,5.8906;-6.7958,4.568,6.3168;-5.6789,1.4445,7.428;-7.6155,1.7888,6.5631; 0.000000 1.477643 0.000000 1.429955 2.440209 0.000000 1.428774 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-0.239991 0.047593 -1.190988 0.282048 -0.021718 -0.048181 -0.029056 -0.035387 0.975230 0.033268 -0.112312 -0.036012 -0.071763 -0.036609 -0.021049 -0.075079 0.730819 -0.077610 0.296392 -1.127312 0.339753 -0.198455 -0.302541 0.519560 -0.018395 -0.032725 -0.098904 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.6010 -6.7899 -24.2715 30.7409 -257.9850 -220.6601 -318.1482 35.4092 89.8598 -46.6893 7.6128 44.9377 -52.5504 35.4092 89.8598 -46.6893 3141.0674 -1331.7161 -3147.0861 1109.4285 -589.7337 -1167.7071 1445.4765 -735.8680 -1045.0578 227.3650 -33382.2508 -9283.8165 -29706.3846 8007.8772 13923.1557 7639.7488 -6700.5001 15241.2079 -8108.9314 -7599.9570 -11647.3533 -7434.6998 -3037.3650 5226.7828 3895.8511 0 -2628.7570712 5.91E-9 9.799E-6 5.6599096,33.4100434,-39.069953,26.3258761,66.8085757,-34.7123569 C01 [X(C8H1F14O7S1)] -2.8387085 1.4490499 -1.57583 -0.000007913 0.000010535 0.000008780 0.000008966 -0.000006078 -0.000004265 -0.000002132 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0.000001780 0.000006241 -0.000007803 0.000000583 0.000004125 -0.000000452 0.000002465 506.12404479999964 AuxInfo=1/0/N:5;6;7;13;14;21;24;25;9;10;11;12;15;16;17;18;19;20;22;29;30;31;2;3;4;8;23;26;27;1;28/rA:31nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0F0O0C0C0O0O0H0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0367,-.0443,4.5848;-4.0998,.7703,5.264;-1.7307,.6155,4.5115;-3.0594,-1.4629,4.9437;-3.6532,-.0609,2.7789;-4.052,1.3123,2.1617;-5.7884,2.9761,2.5988;-5.2137,1.728,2.7783;-4.7263,-.8808,2.6719;-2.6648,-.5682,2.0011;-3.0543,2.2037,2.2892;-5.255,3.6805,1.5598;-7.2889,2.7137,2.2282;-5.5786,3.8486,3.8887;-4.2656,1.1571,.8237;-7.9102,1.9807,3.1518;-7.3346,2.0537,1.0615;-4.2579,4.0782,4.0501;-6.1552,5.0624,3.6971;-7.9592,3.8667,2.0746;-6.8679,2.6631,7.1056;-6.8527,3.0454,8.3956;-6.121,3.1794,4.945;-6.0172,3.6627,6.2657;-4.5527,3.8237,6.8454;-4.2951,4.8483,7.4202;-3.7418,2.8106,6.7277;-3.9616,2.0196,6.1155;-6.6497,4.8667,6.3655;-6.4038,1.4187,7.027;-8.146,2.669,6.6901; Gaussian 16 GINC-C151413 ANFRY Original File: 9_6 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 0 506.12404479999964 AuxInfo=1/0/N:5;6;7;13;14;21;24;25;9;10;11;12;15;16;17;18;19;20;22;29;30;31;2;3;4;8;23;26;27;1;28/rA:31nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0F0O0C0C0O0O0H0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0367,-.0443,4.5848;-4.0998,.7703,5.264;-1.7307,.6155,4.5115;-3.0594,-1.4629,4.9437;-3.6532,-.0609,2.7789;-4.052,1.3123,2.1617;-5.7884,2.9761,2.5988;-5.2137,1.728,2.7783;-4.7263,-.8808,2.6719;-2.6648,-.5682,2.0011;-3.0543,2.2037,2.2892;-5.255,3.6805,1.5598;-7.2889,2.7137,2.2282;-5.5786,3.8486,3.8887;-4.2656,1.1571,.8237;-7.9102,1.9807,3.1518;-7.3346,2.0537,1.0615;-4.2579,4.0782,4.0501;-6.1552,5.0624,3.6971;-7.9592,3.8667,2.0746;-6.8679,2.6631,7.1056;-6.8527,3.0454,8.3956;-6.121,3.1794,4.945;-6.0172,3.6627,6.2657;-4.5527,3.8237,6.8454;-4.2951,4.8483,7.4202;-3.7418,2.8106,6.7277;-3.9616,2.0196,6.1155;-6.6497,4.8667,6.3655;-6.4038,1.4187,7.027;-8.146,2.669,6.6901; Original File: 9_6 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 R30 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 21 23 24 24 25 25 27 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 23 22 24 30 31 24 25 29 26 27 28 1.5017 1.465 1.4635 1.9083 1.5574 1.3547 1.3562 1.3794 1.344 1.3637 1.3858 1.3639 1.5677 1.5713 1.3328 1.3413 1.3425 1.3502 1.3574 1.3631 1.3455 1.5583 1.3305 1.3439 1.4101 1.5833 1.3637 1.2027 1.303 1.0241 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 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 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 22 22 22 24 24 30 14 21 21 21 23 23 25 24 24 26 25 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 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 27 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 23 19 23 23 24 30 31 30 31 31 24 23 25 29 25 29 29 26 27 27 28 114.1686 113.8236 101.7727 117.5565 104.158 102.6285 116.7486 109.6298 108.0889 107.4285 106.8065 107.7961 107.7084 110.926 109.1848 112.5073 109.938 106.5503 113.6813 106.0742 109.7755 106.3006 106.6433 114.5031 124.2517 111.9899 108.6989 111.1725 108.4383 108.5966 107.8222 108.8527 108.9035 108.0882 106.2759 112.3374 112.2966 109.166 108.5648 107.812 112.1894 110.4733 108.5197 121.8866 104.1645 111.8921 105.8799 116.4811 109.6953 108.2076 117.3728 117.6139 124.9037 121.3951 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 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 D61 D62 D63 D64 D65 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 22 22 22 30 30 30 31 31 31 14 14 14 21 21 23 23 29 29 24 26 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 7 7 7 7 7 7 14 14 14 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 23 18 19 23 18 19 23 24 24 24 23 25 29 23 25 29 23 25 29 21 25 29 26 27 26 27 26 27 28 28 49.1242 -73.2786 169.4722 -69.816 167.7812 50.532 167.1277 44.7249 -72.5243 -70.031 53.495 170.6212 53.5093 177.0352 -65.8386 168.9418 -67.5322 49.594 172.3779 49.8203 -68.7549 12.0279 128.4724 -107.3149 56.2146 -63.5728 177.8983 177.5308 57.7434 -60.7855 -65.0027 175.2099 56.6809 64.9278 -179.6069 -57.349 -58.6427 56.8226 179.0804 -175.9134 -60.4482 61.8097 175.7738 55.66 -64.0741 -179.1534 54.1883 -63.4843 60.4631 -66.1952 176.1322 -60.765 172.5767 54.9041 175.3763 -60.8885 62.4169 -106.5237 69.8596 133.8184 -49.7983 9.7466 -173.8701 12.8361 -171.0806 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|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. 0.00133 0.00201 0.00291 0.00357 0.00399 0.00612 0.00950 0.01509 0.01958 0.02782 0.04754 0.05301 0.05614 0.06263 0.07743 0.08004 0.08325 0.08837 0.09545 0.09861 0.10288 0.10397 0.10598 0.10764 0.11098 0.11309 0.11594 0.11829 0.12029 0.12712 0.13280 0.14419 0.15232 0.15566 0.16802 0.18231 0.18603 0.19350 0.19439 0.19763 0.20413 0.20908 0.21007 0.21453 0.21512 0.22135 0.22643 0.22929 0.23731 0.23903 0.23934 0.24297 0.24886 0.25503 0.26440 0.28217 0.29338 0.29580 0.30427 0.31630 0.31979 0.32719 0.33192 0.34446 0.34701 0.35622 0.35817 0.36437 0.37128 0.38948 0.40218 0.41677 0.43155 0.43416 0.46594 0.47160 0.48780 0.50490 0.51006 0.52850 0.53445 0.53970 0.56630 0.58091 0.88166 0.99843 3.63117 Angle between quadratic step and forces= 74.69 degrees. 1 2 0.00018131 0.00000002 0.00000001 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 R30 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 A52 A53 A54 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 D61 D62 D63 D64 D65 2.83778 2.76853 2.76555 3.60618 2.94310 2.55995 2.56292 2.60663 2.53973 2.57704 2.61869 2.57735 2.96247 2.96935 2.51863 2.53464 2.53689 2.55152 2.56509 2.57580 2.54264 2.94483 2.51419 2.53959 2.66477 2.99191 2.57698 2.27282 2.46239 1.93522 1.99262 1.98660 1.77627 2.05175 1.81790 1.79121 2.03765 1.91340 1.88651 1.87498 1.86413 1.88140 1.87987 1.93602 1.90563 1.96362 1.91878 1.85965 1.98411 1.85134 1.91594 1.85529 1.86128 1.99846 2.16860 1.95459 1.89715 1.94033 1.89260 1.89537 1.88185 1.89984 1.90073 1.88649 1.85486 1.96066 1.95995 1.90531 1.89481 1.88167 1.95807 1.92812 1.89403 2.12732 1.81801 1.95289 1.84795 2.03298 1.91454 1.88858 2.04854 2.05275 2.17998 2.11874 0.85738 -1.27895 2.95785 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-0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00000 0.00001 -0.00009 0.00003 0.00006 0.00001 -0.00002 0.00003 -0.00002 -0.00010 -0.00002 0.00009 -0.00003 0.00004 -0.00002 -0.00000 -0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00004 -0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00006 -0.00004 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00007 -0.00005 -0.00002 0.00010 -0.00009 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00008 -0.00008 -0.00010 0.00003 0.00004 0.00004 0.00006 0.00007 0.00007 0.00004 0.00005 0.00006 -0.00000 -0.00002 -0.00002 0.00020 0.00022 0.00021 -0.00017 -0.00017 -0.00019 -0.00017 -0.00017 -0.00019 -0.00019 -0.00018 -0.00020 -0.00011 -0.00007 -0.00014 -0.00012 -0.00008 -0.00015 -0.00015 -0.00011 -0.00018 -0.00002 -0.00008 -0.00011 0.00014 0.00008 0.00013 0.00016 0.00010 0.00015 0.00016 0.00010 0.00015 0.00000 0.00006 0.00003 0.00007 0.00011 0.00000 0.00004 0.00002 0.00006 -0.00006 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00000 0.00001 -0.00009 0.00003 0.00006 0.00001 -0.00002 0.00003 -0.00002 -0.00010 -0.00002 0.00009 -0.00003 0.00004 -0.00002 -0.00000 -0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00004 -0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00006 -0.00004 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00007 -0.00005 -0.00002 0.00010 -0.00009 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00008 -0.00008 -0.00010 0.00003 0.00004 0.00004 0.00006 0.00007 0.00007 0.00004 0.00005 0.00006 -0.00000 -0.00002 -0.00002 0.00020 0.00022 0.00021 -0.00017 -0.00017 -0.00019 -0.00017 -0.00017 -0.00019 -0.00019 -0.00018 -0.00020 -0.00011 -0.00007 -0.00014 -0.00012 -0.00008 -0.00015 -0.00015 -0.00011 -0.00018 -0.00002 -0.00008 -0.00011 0.00014 0.00008 0.00013 0.00016 0.00010 0.00015 0.00016 0.00010 0.00015 0.00000 0.00006 0.00003 0.00007 0.00011 0.00000 0.00004 0.00002 0.00006 -0.00006 -0.00002 2.83775 2.76853 2.76554 3.60617 2.94308 2.55994 2.56293 2.60663 2.53973 2.57707 2.61871 2.57736 2.96244 2.96933 2.51863 2.53464 2.53691 2.55144 2.56512 2.57586 2.54265 2.94481 2.51422 2.53957 2.66466 2.99189 2.57707 2.27280 2.46243 1.93519 1.99262 1.98659 1.77630 2.05176 1.81787 1.79120 2.03762 1.91344 1.88651 1.87497 1.86412 1.88139 1.87987 1.93604 1.90563 1.96362 1.91877 1.85965 1.98412 1.85128 1.91598 1.85534 1.86124 1.99846 2.16859 1.95455 1.89715 1.94036 1.89263 1.89536 1.88186 1.89990 1.90069 1.88646 1.85488 1.96067 1.95993 1.90533 1.89480 1.88167 1.95805 1.92813 1.89403 2.12733 1.81804 1.95290 1.84792 2.03300 1.91453 1.88855 2.04862 2.05270 2.17996 2.11884 0.85729 -1.27904 2.95774 -1.21861 2.92824 0.88184 2.91685 0.78051 -1.26589 -1.22224 0.93370 2.97794 0.93397 3.08991 -1.14903 2.94863 -1.17861 0.86564 3.00856 0.86951 -1.20001 0.21013 2.24248 -1.87278 0.98096 -1.10972 3.10472 3.09833 1.00765 -1.06110 -1.13470 3.05781 0.98906 1.13310 -3.13480 -1.00107 -1.02363 0.99166 3.12539 -3.07042 -1.05513 1.07860 3.06781 0.97137 -1.11841 -3.12668 0.94584 -1.10789 1.05544 -1.15522 3.07423 -1.06039 3.01213 0.95840 3.06090 -1.06264 1.08941 -1.85912 1.21939 2.33557 -0.86911 0.17013 -3.03455 0.22397 -2.98594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000853 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.554825e-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 R30 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 21 23 24 24 25 25 27 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 23 22 24 30 31 24 25 29 26 27 28 1.5017 1.465 1.4635 1.9083 1.5574 1.3547 1.3562 1.3794 1.344 1.3637 1.3858 1.3639 1.5677 1.5713 1.3328 1.3413 1.3425 1.3502 1.3574 1.3631 1.3455 1.5583 1.3305 1.3439 1.4101 1.5833 1.3637 1.2027 1.303 1.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 22 22 22 24 24 30 14 21 21 21 23 23 25 24 24 26 25 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 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 27 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 23 19 23 23 24 30 31 30 31 31 24 23 25 29 25 29 29 26 27 27 28 114.1686 113.8236 101.7727 117.5565 104.158 102.6285 116.7486 109.6298 108.0889 107.4285 106.8065 107.7961 107.7084 110.926 109.1848 112.5073 109.938 106.5503 113.6813 106.0742 109.7755 106.3006 106.6433 114.5031 124.2517 111.9899 108.6989 111.1725 108.4383 108.5966 107.8222 108.8527 108.9035 108.0882 106.2759 112.3374 112.2966 109.166 108.5648 107.812 112.1894 110.4733 108.5197 121.8866 104.1645 111.8921 105.8799 116.4811 109.6953 108.2076 117.3728 117.6139 124.9037 121.3951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 22 22 22 30 30 30 31 31 31 14 14 14 21 21 23 23 29 29 24 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 7 7 7 7 7 7 14 14 14 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 23 18 19 23 18 19 23 24 24 24 23 25 29 23 25 29 23 25 29 21 25 29 26 27 26 27 26 27 28 49.1242 -73.2786 169.4722 -69.816 167.7812 50.532 167.1277 44.7249 -72.5243 -70.031 53.495 170.6212 53.5093 177.0352 -65.8386 168.9418 -67.5322 49.594 172.3779 49.8203 -68.7549 12.0279 128.4724 -107.3149 56.2146 -63.5728 177.8983 177.5308 57.7434 -60.7855 -65.0027 175.2099 56.6809 64.9278 -179.6069 -57.349 -58.6427 56.8226 179.0804 -175.9134 -60.4482 61.8097 175.7738 55.66 -64.0741 -179.1534 54.1883 -63.4843 60.4631 -66.1952 176.1322 -60.765 172.5767 54.9041 175.3763 -60.8885 62.4169 -106.5237 69.8596 133.8184 -49.7983 9.7466 -173.8701 12.8361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 31 31 31 1.00e+00 60 F 0.000000 1.501686 0.000000 1.465044 2.490564 0.000000 1.463468 2.484385 2.504369 0.000000 1.908307 2.658207 2.675006 2.646606 0.000000 2.956769 3.149674 3.375729 4.052936 1.557421 0.000000 4.542990 3.849706 5.069126 5.714070 3.716822 2.444305 0.000000 3.338161 2.887260 4.046300 4.417158 2.373838 1.379370 1.385752 0.000000 2.685826 3.136492 3.820572 2.877248 1.354668 2.350428 4.001100 2.656043 0.000000 2.662368 3.807545 2.928448 3.100775 1.356240 2.342310 4.762001 3.517622 2.190332 0.000000 3.212984 3.463630 3.035268 4.526585 2.393110 1.343967 2.857897 2.264554 3.529314 2.814000 0.000000 5.286334 4.850232 5.525186 6.536482 4.248503 2.723592 1.363876 2.301890 4.724526 4.995567 2.748816 0.000000 5.589374 4.812803 6.364714 6.535019 4.606498 3.527922 1.567672 2.362394 4.436674 5.674982 4.265605 2.349040 0.000000 4.701079 3.681579 5.064316 5.972514 4.496959 3.427248 1.571310 2.421309 4.957168 5.617972 3.411123 2.357282 2.640053 0.000000 4.135078 4.460145 4.507598 5.029237 2.383516 1.363712 2.962844 2.246167 2.789448 2.631661 2.170282 2.808547 3.679149 4.285056 0.000000 5.468554 4.521684 6.472950 6.212857 4.735933 4.038967 2.408042 2.733998 4.307617 5.944396 4.936935 3.531812 1.332799 3.077017 4.402461 0.000000 5.940325 5.456411 6.736115 6.761342 4.579713 3.540620 2.367450 2.748137 4.243586 5.437381 4.455424 2.686854 1.341272 3.781258 3.206171 2.169370 0.000000 4.332623 3.527078 4.311579 5.739150 4.371875 3.355386 2.379749 2.837933 5.168136 5.322156 2.839477 2.711841 3.790462 1.350208 4.352197 4.306431 4.743007 0.000000 6.049039 5.010150 6.325670 7.329183 5.775030 4.565577 2.386107 3.584510 6.197898 6.838374 4.446262 2.699673 2.993198 1.357385 5.203644 3.588089 4.170108 2.166301 0.000000 6.769583 5.886796 7.436565 7.787409 5.870525 4.668923 2.404172 3.550639 5.774650 6.906857 5.183518 2.758984 1.342467 2.992978 4.748594 2.172501 2.168740 4.200740 2.704902 0.000000 5.325667 3.825796 6.108468 6.016850 6.039433 5.847802 4.644849 4.726096 6.066557 7.359603 6.160498 5.864516 4.895746 3.662803 6.964323 4.145390 6.092649 4.260357 4.228760 5.286772 0.000000 6.215285 4.749846 6.872066 6.828529 7.171637 7.050471 5.894074 5.997906 7.259221 8.454926 7.240372 7.048678 6.191616 4.751877 8.221376 5.454227 7.416489 5.165526 5.160464 6.469386 1.345505 0.000000 4.476010 3.160788 5.102589 5.560929 4.613185 3.938809 2.378423 2.761211 4.857680 5.887011 4.172494 3.530030 2.993628 1.363054 4.951488 2.802432 4.221607 2.253865 2.259278 3.477133 2.343577 3.529780 0.000000 5.044824 3.611861 5.544056 6.063623 5.622370 5.121473 3.737634 4.068181 5.935032 6.879384 5.169049 4.767264 4.338063 2.424259 6.241845 4.013575 5.604299 2.859452 2.928446 4.623615 1.558336 2.369715 1.410133 0.000000 4.729691 3.468308 4.868631 5.813291 5.695246 5.338127 4.503260 4.622748 6.291298 6.805936 5.062427 5.334034 5.480619 3.129777 6.591933 5.320914 6.657765 2.822331 3.743539 5.862265 2.602877 2.880746 2.546803 1.583253 0.000000 5.793129 4.617059 5.740492 6.891349 6.786317 6.341537 5.383460 5.668068 7.453501 7.833486 5.904253 6.052317 6.362097 3.888314 7.559045 6.285828 7.581707 3.457233 4.167435 6.554735 3.390229 3.277681 3.499426 2.388363 1.202727 0.000000 3.638597 2.536390 3.711385 4.680878 4.883274 4.815591 4.611317 4.351533 5.571799 5.909062 4.532192 5.454754 5.730345 3.537183 6.153455 5.554427 6.751864 3.007133 4.481045 6.368123 3.152386 3.537627 2.995796 2.473277 1.303043 2.222156 0.000000 2.730975 1.518195 3.085686 3.783483 3.944212 4.017670 4.076739 3.576246 4.566792 5.030627 3.936701 5.018624 5.163715 3.304375 5.370232 4.937280 6.076354 2.931143 4.463097 5.976731 3.137050 3.822188 2.716293 2.635850 2.033944 3.132870 1.024072 0.000000 6.351556 4.949294 6.760676 7.414516 6.791443 6.087237 4.301678 4.978071 7.097554 8.029076 6.052612 5.142715 4.707526 2.884188 7.082097 4.499489 6.042726 3.421074 2.720907 4.596328 2.334732 2.734837 2.268095 1.363682 2.390723 2.580155 3.579797 3.923558 0.000000 4.409335 2.972732 5.367591 4.881483 5.272715 5.405022 4.734301 4.423056 5.202765 6.571765 5.855062 6.027119 5.048667 4.053930 6.566680 4.195535 6.071052 4.532062 4.942339 5.739187 1.330452 2.172639 2.741268 2.400949 3.040299 4.045140 3.018815 2.675095 3.519433 0.000000 6.156240 4.691549 7.079519 6.782035 6.552487 6.253711 4.731995 4.978574 6.359348 7.906355 6.746067 5.975071 4.543708 3.978811 7.194312 3.612354 5.720036 4.906400 4.318577 4.772051 1.343892 2.173172 2.721466 2.387355 3.777453 4.484632 4.406669 4.273293 2.678417 2.170711 0.000000 0.1950112 0.1414019 0.1073537 1 -2628.75707115 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.10D-14 1.04D-09 XBig12= 1.01D+02 2.68D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.10D-14 1.04D-09 XBig12= 3.97D+01 1.12D+00. 93 vectors produced by pass 2 Test12= 7.10D-14 1.04D-09 XBig12= 3.95D-01 5.74D-02. 93 vectors produced by pass 3 Test12= 7.10D-14 1.04D-09 XBig12= 5.33D-03 5.37D-03. 93 vectors produced by pass 4 Test12= 7.10D-14 1.04D-09 XBig12= 3.01D-05 3.14D-04. 93 vectors produced by pass 5 Test12= 7.10D-14 1.04D-09 XBig12= 7.89D-08 1.41D-05. 65 vectors produced by pass 6 Test12= 7.10D-14 1.04D-09 XBig12= 1.57D-10 7.86D-07. 7 vectors produced by pass 7 Test12= 7.10D-14 1.04D-09 XBig12= 2.36D-13 3.51D-08. 3 vectors produced by pass 8 Test12= 7.10D-14 1.04D-09 XBig12= 3.45D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.86D-15 Solved reduced A of dimension 633 with 96 vectors. Isotropic polarizability for W= 0.000000 152.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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6.45204 6.46495 6.46615 6.47443 6.47716 6.48254 6.48780 6.49588 6.50338 6.51203 6.51773 6.52650 6.53258 6.53763 6.54629 6.55000 6.55528 6.56775 6.58448 6.60147 6.63145 6.63957 6.69494 6.70943 6.74568 6.76885 6.79795 6.82884 6.83921 6.85550 6.87592 6.89578 6.91092 8.36624 17.49058 17.57245 17.62962 23.56071 23.58847 23.61218 23.65562 23.67024 23.72136 23.74632 23.95599 49.99269 50.00001 50.00684 50.02420 50.05479 50.06716 50.13164 66.82343 66.82655 66.83629 66.84454 66.85245 66.86916 66.87352 66.88419 66.88744 66.89577 66.90011 66.91500 66.92766 66.94119 189.47813 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 31 S O O O C C C O F F F F C C F F F F F F C F O C C O O H F F F 0.396892 -0.426176 -0.227526 -0.193768 -0.239992 0.047594 -1.190987 0.282048 -0.021718 -0.048181 -0.029056 -0.035387 0.975230 0.033268 -0.112312 -0.036012 -0.071763 -0.036609 -0.021049 -0.075079 0.730819 -0.077610 0.296392 -1.127312 0.339754 -0.198455 -0.302541 0.519560 -0.018395 -0.032725 -0.098904 -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 29 30 31 S O O O C C C O F F F F C C F F F F F F C F O C C O O F F F 0.396892 -0.426176 -0.227526 -0.193768 -0.239992 0.047594 -1.190987 0.282048 -0.021718 -0.048181 -0.029056 -0.035387 0.975230 0.033268 -0.112312 -0.036012 -0.071763 -0.036609 -0.021049 -0.075079 0.730819 -0.077610 0.296392 -1.127312 0.339754 -0.198455 0.217019 -0.018395 -0.032725 -0.098904 -1.00000 145.913 -12.725 155.660 1.875 10.740 155.477 204.741 -3.454 224.898 -0.543 10.750 201.365 -1.6390 -0.0018 -0.0014 0.0009 0.6765 1.9805 23.1411 23.9651 33.3992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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