Gaussian 16 GINC-IRENE5823 PENASFRA f_benzopiperidine ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 194.93220639999998 0 1 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,11,28,29,23/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3/rA:29nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;/rC:-.6201,.9571,.6819;.7575,1.091,.8132;1.4594,2.1913,.3046;.7102,3.2361,-.2918;-.6786,3.1055,-.4102;-1.3315,1.9701,.0564;-1.1273,.0783,1.0632;1.3142,.2936,1.2966;-1.2672,3.8989,-.8524;-2.4085,1.8954,-.0515;3.0249,2.08,.288;.6538,5.2795,-1.6432;2.1336,5.1331,.2655;1.615,6.2316,-2.3498;3.1369,6.084,-.374;2.4365,7.0331,-1.3437;1.0412,6.8974,-3.001;2.2847,5.6448,-2.9881;3.6525,6.6421,.4131;3.8888,5.4983,-.9125;3.1647,7.6668,-1.8574;1.7711,7.7007,-.7814;1.377,4.3905,-.7452;2.6457,4.4311,.9243;1.4357,5.7107,.9;-.1051,5.871,-1.0974;.1291,4.674,-2.3848;3.8285,2.5,-.8563;3.7159,1.4139,1.3882; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_benzopiperidine.log nprocshared=128 mem=30GB chk=f_benzopiperidine.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 f_benzopiperidine 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 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 1.3903 1.3869 1.084 1.4007 1.086 1.4172 1.5696 1.3999 1.4081 1.3904 1.0823 1.085 1.46 1.46 1.5264 1.4559 1.1061 1.0918 1.5231 1.4647 1.0904 1.106 1.5264 1.0939 1.0956 1.5269 1.094 1.0948 1.0934 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 118.7218 120.5597 120.7184 122.5341 118.64 118.7865 117.8436 116.6104 125.1041 119.4228 119.311 121.2646 120.9041 120.3777 118.7086 120.4606 120.2449 119.2767 122.4716 119.7669 117.4732 110.7067 109.0793 109.5176 111.2847 108.6046 107.5816 111.5371 110.2538 109.2963 109.4595 109.5531 106.6151 111.1815 108.9616 108.6996 110.8013 109.6517 107.4465 110.6458 109.0843 108.9602 110.8542 109.581 107.6449 109.8204 110.6716 109.3152 110.6796 109.3182 106.977 117.6411 115.9806 111.8757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 -1.8657 -179.5529 178.2504 0.5632 -0.9918 -179.4513 178.8919 0.4325 3.8889 -168.8763 -178.4272 8.8076 -3.091 176.4458 168.9983 -11.4649 136.3595 -37.3148 -35.8175 150.5082 0.4066 179.2678 -179.1209 -0.2597 164.7243 -58.9658 -15.7477 120.5622 1.6971 -179.8287 -177.1827 1.2915 -56.5287 -178.9301 64.2636 66.2483 -56.1532 -172.9595 -176.2544 61.3442 -55.4621 -163.5207 58.4795 74.9932 -63.0066 -43.2485 178.7517 55.7878 177.9899 -64.7516 177.6163 -60.1817 57.0768 -65.5039 56.6981 173.9566 162.6547 -58.5997 40.3682 179.1139 -76.203 62.5427 54.016 176.5091 -65.9142 175.3471 -62.1597 55.4169 -66.2144 56.2787 173.8554 -53.3729 -175.8613 66.5555 -174.5328 62.9788 -54.6044 66.796 -55.6925 -173.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00627 0.00650 0.00806 0.01175 0.01573 0.01801 0.02072 0.02102 0.02142 0.02219 0.02237 0.02245 0.02316 0.02321 0.02981 0.03112 0.04087 0.04479 0.04587 0.04980 0.05079 0.05639 0.05997 0.06192 0.06836 0.07115 0.07947 0.07994 0.08106 0.08494 0.09157 0.09268 0.09467 0.12017 0.12572 0.15459 0.15930 0.15993 0.16036 0.16125 0.16335 0.20350 0.21766 0.21968 0.22037 0.22933 0.24052 0.24734 0.25462 0.26916 0.28527 0.28897 0.29071 0.30068 0.33024 0.33080 0.33954 0.34174 0.34245 0.34362 0.34376 0.34420 0.34568 0.34728 0.35230 0.35386 0.35403 0.35518 0.35937 0.36411 0.36828 0.38698 0.40033 0.42418 0.46019 0.46253 0.46692 0.48563 0.49959 0.58593 -8.65663311e-08 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.61842 2.62563 2.04713 2.65180 2.04935 2.68098 2.91506 2.64863 2.64806 2.62231 2.04482 2.05018 2.51533 2.53101 2.88484 2.75394 2.08925 2.06311 2.87700 2.77163 2.05703 2.08872 2.88593 2.06717 2.06970 2.88671 2.06722 2.06758 2.06613 2.07429 2.07061 2.10479 2.10772 2.13115 2.08067 2.07092 2.07234 2.02379 2.18022 2.06894 2.10046 2.11377 2.11393 2.09378 2.07509 2.10801 2.09529 2.07968 2.19225 2.09756 1.99241 1.92503 1.90501 1.91420 1.94199 1.89688 1.88009 1.94048 1.92869 1.90974 1.91389 1.90454 1.86480 1.94131 1.90156 1.89562 1.93296 1.91441 1.87644 1.92854 1.90444 1.89679 1.93271 1.92006 1.88029 1.92165 1.92922 1.90704 1.93128 1.90733 1.86630 2.05611 2.02879 1.94941 0.00023 -3.10878 3.12937 0.02035 -0.02706 3.13636 3.12702 0.00725 0.04183 -2.98056 -3.13217 0.12862 -0.05660 3.09199 2.95422 -0.18038 2.87068 -0.22091 -0.14340 3.04820 0.03149 -3.14006 -3.11716 -0.00552 2.79660 -1.10349 -0.33782 2.04528 0.01094 3.13090 -3.10102 0.01894 -0.98705 -3.12266 1.12146 1.15159 -0.98403 -3.02309 -3.07563 1.07194 -0.96713 -2.83029 1.03741 1.33612 -1.07937 -0.73126 3.13644 0.98023 3.10918 -1.12810 3.10976 -1.04448 1.00143 -1.12474 1.00422 3.05012 2.81131 -1.04417 0.67322 3.10092 -1.36384 1.06386 0.93577 3.07488 -1.15910 3.05314 -1.09095 0.95826 -1.16165 0.97745 3.02666 -0.92653 -3.06442 1.16817 -3.03875 1.10654 -0.94405 1.16787 -0.97002 -3.02061 0.00004 -0.00004 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00005 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -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 -0.00001 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 0.00007 -0.00007 0.00001 -0.00010 -0.00000 -0.00002 0.00008 -0.00007 0.00016 0.00006 -0.00001 -0.00000 -0.00004 -0.00005 0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00005 -0.00012 0.00008 0.00001 -0.00004 0.00003 -0.00002 0.00007 -0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00011 0.00012 -0.00002 0.00004 0.00000 0.00004 -0.00008 0.00001 -0.00009 -0.00014 0.00011 0.00011 0.00009 -0.00008 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00008 0.00001 0.00004 0.00001 0.00000 0.00007 -0.00005 -0.00000 -0.00003 -0.00000 -0.00006 -0.00014 -0.00005 -0.00025 -0.00024 -0.00015 -0.00015 0.00020 0.00015 0.00011 0.00006 0.00002 -0.00008 0.00001 -0.00009 0.00025 0.00041 0.00035 0.00052 0.00013 0.00033 0.00002 0.00022 -0.00029 -0.00021 -0.00047 -0.00038 -0.00017 -0.00051 0.00001 -0.00033 0.00007 0.00012 -0.00002 0.00003 0.00002 0.00004 0.00004 0.00009 0.00010 0.00011 0.00013 0.00014 0.00015 -0.00023 0.00013 -0.00030 0.00006 -0.00029 0.00007 0.00013 0.00016 0.00014 0.00012 0.00015 0.00012 0.00000 0.00003 0.00001 0.00014 -0.00019 0.00030 -0.00003 0.00028 -0.00004 -0.00008 -0.00004 -0.00003 -0.00011 -0.00006 -0.00005 -0.00011 -0.00006 -0.00005 -0.00002 -0.00011 -0.00009 -0.00005 -0.00015 -0.00013 -0.00009 -0.00018 -0.00017 0.00005 -0.00004 -0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00008 -0.00001 0.00006 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00006 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2.10800 2.09531 2.07967 2.19215 2.09748 1.99258 1.92500 1.90502 1.91421 1.94201 1.89687 1.88010 1.94040 1.92866 1.90984 1.91394 1.90457 1.86475 1.94132 1.90155 1.89561 1.93293 1.91445 1.87643 1.92854 1.90453 1.89665 1.93271 1.92010 1.88029 1.92168 1.92923 1.90702 1.93130 1.90729 1.86630 2.05600 2.02866 1.94934 0.00014 -3.10895 3.12919 0.02010 -0.02695 3.13645 3.12721 0.00742 0.04176 -2.98076 -3.13216 0.12850 -0.05640 3.09247 2.95455 -0.17977 2.87082 -0.22064 -0.14340 3.04833 0.03129 -3.14028 -3.11763 -0.00602 2.79638 -1.10412 -0.33774 2.04494 0.01098 3.13096 -3.10095 0.01903 -0.98701 -3.12260 1.12154 1.15163 -0.98395 -3.02300 -3.07557 1.07203 -0.96702 -2.83054 1.03758 1.33587 -1.07920 -0.73152 3.13660 0.98036 3.10938 -1.12792 3.10987 -1.04430 1.00158 -1.12465 1.00436 3.05025 2.81148 -1.04440 0.67344 3.10075 -1.36359 1.06371 0.93563 3.07479 -1.15921 3.05297 -1.09106 0.95813 -1.16181 0.97734 3.02653 -0.92648 -3.06441 1.16820 -3.03882 1.10643 -0.94415 1.16778 -0.97016 -3.02073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.001399 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.282054e-08 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 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 1.3856 1.3894 1.0833 1.4033 1.0845 1.4187 1.5426 1.4016 1.4013 1.3877 1.0821 1.0849 1.3311 1.3394 1.5266 1.4573 1.1056 1.0917 1.5224 1.4667 1.0885 1.1053 1.5272 1.0939 1.0952 1.5276 1.0939 1.0941 1.0933 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 118.6372 120.5957 120.7632 122.1057 119.2134 118.6552 118.7362 115.9544 124.9175 118.5413 120.3477 121.1098 121.1195 119.965 118.8938 120.7802 120.0514 119.1568 125.6068 120.1812 114.1567 110.2959 109.1492 109.6755 111.2678 108.6833 107.7214 111.1816 110.5057 109.4202 109.6578 109.122 106.8454 111.2289 108.9516 108.6109 110.7503 109.6874 107.5123 110.4969 109.1161 108.6778 110.7362 110.0113 107.7325 110.1024 110.5364 109.2653 110.6543 109.2819 106.9312 117.8062 116.241 111.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 0.0132 -178.12 179.2995 1.1662 -1.5502 179.7004 179.1648 0.4154 2.3966 -170.7737 -179.4601 7.3696 -3.243 177.1578 169.2643 -10.3349 164.4779 -12.657 -8.2162 174.6489 1.804 -179.9122 -178.6 -0.3163 160.2333 -63.2252 -19.3554 117.1861 0.6267 179.3871 -177.6751 1.0854 -56.5536 -178.9153 64.2547 65.9812 -56.3805 -173.2105 -176.2206 61.4177 -55.4123 -162.1639 59.4391 76.5539 -61.8431 -41.8984 179.7046 56.1631 178.143 -64.6352 178.1759 -59.8442 57.3776 -64.4426 57.5373 174.7592 161.0765 -59.8263 38.5725 177.6697 -78.1422 60.955 53.616 176.1775 -66.4117 174.9318 -62.5067 54.9041 -66.5575 56.004 173.4148 -53.0862 -175.5783 66.9314 -174.1077 63.4002 -54.0901 66.9141 -55.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 9 No pseudopotential on this center. 29 9 No pseudopotential on this center. 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.93220639999998 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10435 0.88474 0.23650 0.22126 0.18573 0.75064 0.52908 0.50811 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0.01423 0.27212 0.49376 0.02781 -0.03016 0.00646 0.01134 0.00699 0.27277 0.48684 0.02463 -0.04676 0.00759 0.01037 0.00679 0.27314 0.48585 0.03946 -0.01643 0.00718 0.01087 0.00765 0.27242 0.49380 0.02039 -0.05388 0.01457 0.00448 0.00522 1.13269 0.85408 0.21794 0.13750 0.10743 0.64633 0.39060 0.26626 0.23340 0.31316 0.03392 0.07795 0.05642 -0.06838 0.01834 -0.00856 0.00462 0.04492 0.05762 0.04446 0.08282 0.07599 1.10442 0.88490 0.21093 0.21099 0.20673 0.74128 0.50858 0.50943 0.49937 0.46805 0.28149 0.26986 0.24989 -0.10050 0.01539 -0.05756 0.02066 0.01160 0.01759 0.02105 0.00741 0.02248 1.10445 0.88491 0.21310 0.21300 0.20044 0.74416 0.51348 0.51105 0.48898 0.45793 0.26353 0.30040 0.24919 0.07220 0.05977 -0.00159 0.02642 0.00862 0.01964 0.02301 0.00943 0.01974 1.10430 0.88501 0.21282 0.21397 0.21223 0.73501 0.51292 0.51401 0.50855 0.47674 0.28063 0.28573 0.28926 0.19900 0.07677 0.03754 -0.03537 0.00536 0.01580 0.01511 0.00519 0.01618 1.10429 0.88501 0.21177 0.21383 0.21426 0.73492 0.50963 0.51561 0.51468 0.47383 0.27131 0.27087 0.29310 0.13944 -0.03901 -0.02997 0.05392 0.00652 0.01401 0.01538 0.00597 0.01558 1.10431 0.88506 0.21469 0.21160 0.21149 0.73188 0.51383 0.50855 0.51252 0.48869 0.31095 0.28421 0.25853 0.08616 0.01245 -0.05331 -0.01631 0.00751 0.01462 0.01565 0.00446 0.01666 0.27317 0.48421 0.03889 -0.01399 0.00655 0.00759 0.00785 0.27279 0.48081 0.04274 0.00264 0.00774 0.00708 0.00652 0.27299 0.48581 0.04090 -0.01064 0.00636 0.00708 0.00859 0.27286 0.47497 0.04248 0.01246 0.00809 0.00736 0.00608 0.27358 0.48468 0.04220 -0.01578 0.00840 0.00719 0.00641 0.27303 0.48395 0.05503 0.01629 0.00761 0.00727 0.00626 1.09532 0.89600 0.29034 0.24389 0.26081 0.83834 0.64950 0.56926 0.60084 0.70398 0.47644 0.35119 0.41214 -0.41540 -0.07414 -0.20921 -0.09083 0.00561 0.00619 0.00894 0.00477 0.00821 0.27699 0.47466 0.05651 0.03054 0.00634 0.00759 0.00802 0.27314 0.47678 0.05678 -0.02440 0.00744 0.00646 0.00561 0.27342 0.47655 0.06510 -0.00091 0.00794 0.00643 0.00543 0.27528 0.47629 0.05241 -0.00225 0.00637 0.00685 0.00794 1.07784 0.91682 0.39742 0.39377 0.38955 1.07683 0.79885 0.79202 0.78430 0.87630 0.54440 0.55328 0.56513 -0.23715 0.01522 0.00860 0.02114 0.00060 0.00097 0.00090 0.00067 0.00118 1.07784 0.91684 0.40784 0.38069 0.39228 1.07618 0.81271 0.77377 0.78834 0.87617 0.58250 0.51552 0.57383 -0.21171 0.01920 0.01306 0.01698 0.00055 0.00059 0.00113 0.00081 0.00108 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 C C C C C C H H H H B C C C C C H H H H H H N H H H H F F -0.466254 -0.032814 -0.406136 -0.394987 0.046337 -0.277206 0.211680 0.237780 0.192284 0.243009 0.280496 -0.104055 -0.381837 -0.566771 -0.394937 -0.324185 0.195738 0.179688 0.188909 0.175697 0.193307 0.150539 0.367806 0.139361 0.198202 0.166032 0.177118 0.021371 -0.016174 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.404997 -0.399823 -0.361805 -0.345388 -0.287137 0.011827 0.039942 0.047644 0.051775 0.054395 1.333568 1.400261 1.341127 1.150367 1.560207 1.335976 0.174881 0.180443 0.245755 0.877987 7.042296115426D+02 -2.5037 1.9658 -0.3743 3.2052 -95.1871 -70.1418 -88.2119 -0.9049 0.7767 -3.5850 -10.6735 14.3718 -3.6983 -0.9049 0.7767 -3.5850 -430.2341 -846.9814 78.5250 -107.4243 -323.5955 28.2812 -124.1570 -315.1118 7.8447 8.7825 -2657.1968 -8671.1396 -664.4364 -1682.3819 135.4927 -1445.8002 580.6668 137.8039 685.1626 -1918.0003 -521.9806 -1615.7477 256.0856 70.4303 -524.6326 0 -707.0001931 3.838E-9 2.17E-5 -7.9354806,10.6850652,-2.7495846,-0.6727412,0.5774811,-2.6653795 C01 [X(C11H14B1F2N1)] -0.9850443 0.7734233 -0.1472576 -0.000066214 0.000027306 -0.000012848 0.000061338 0.000017124 -0.000011178 -0.000012458 0.000010826 -0.000018761 -0.000084009 -0.000023833 0.000028517 0.000075637 0.000043970 -0.000025997 -0.000003306 -0.000062018 0.000022859 -0.000002405 -0.000003044 -0.000010205 -0.000013986 0.000000441 0.000002695 -0.000006425 0.000001740 0.000002777 -0.000003386 0.000006060 -0.000007517 0.000044956 -0.000027947 0.000040788 -0.000010947 0.000004844 0.000004706 -0.000010439 -0.000010791 -0.000011438 0.000013305 -0.000001362 0.000004243 0.000003365 0.000011484 0.000004625 0.000007161 -0.000004184 -0.000000381 0.000004633 0.000002064 -0.000000522 0.000002154 -0.000000745 0.000000169 0.000003613 -0.000000200 0.000000056 -0.000001359 -0.000010776 0.000007534 0.000002831 -0.000001584 0.000003317 0.000001209 0.000000751 0.000002981 0.000036362 0.000018026 -0.000020406 -0.000004570 0.000004314 0.000008001 -0.000003559 -0.000002737 0.000003856 0.000005987 -0.000003441 -0.000004470 0.000003071 -0.000002127 -0.000004479 -0.000016727 0.000012230 -0.000010690 -0.000025833 -0.000006392 0.000001768 194.93220639999998 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,11,28,29,23/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3/rA:29nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;/rC:-.6027,.9558,.7062;.7766,1.0614,.7853;1.4691,2.1754,.2867;.7255,3.2475,-.2704;-.6672,3.1198,-.3625;-1.3168,1.9893,.1126;-1.1114,.0794,1.0891;1.3459,.2465,1.2189;-1.2568,3.9229,-.7849;-2.3971,1.9282,.0341;3.0063,2.0524,.2468;.6672,5.2607,-1.6619;2.0947,5.1822,.2903;1.6457,6.1912,-2.3742;3.1182,6.1092,-.3508;2.4458,7.0227,-1.3739;1.0875,6.8381,-3.0573;2.328,5.5842,-2.9788;3.6079,6.6974,.4308;3.8849,5.5003,-.8393;3.1891,7.6348,-1.8917;1.7692,7.7132,-.8539;1.3783,4.4016,-.7239;2.5788,4.5094,.9958;1.3667,5.7814,.867;-.1008,5.8671,-1.1473;.1579,4.632,-2.395;3.8293,2.8418,-.4397;3.6189,1.0538,.8959; Gaussian 16 GINC-IRENE5823 PENASFRA f_benzopiperidine ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 194.93220639999998 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,11,28,29,23/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3/rA:29nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;/rC:-.6027,.9558,.7062;.7766,1.0614,.7853;1.4691,2.1754,.2867;.7255,3.2475,-.2704;-.6672,3.1198,-.3625;-1.3168,1.9893,.1126;-1.1114,.0794,1.0891;1.3459,.2465,1.2189;-1.2568,3.9229,-.7849;-2.3971,1.9282,.0341;3.0063,2.0524,.2468;.6672,5.2607,-1.6619;2.0947,5.1822,.2903;1.6457,6.1912,-2.3742;3.1182,6.1092,-.3508;2.4458,7.0227,-1.3739;1.0875,6.8381,-3.0573;2.328,5.5842,-2.9788;3.6079,6.6974,.4308;3.8849,5.5003,-.8393;3.1891,7.6348,-1.8917;1.7692,7.7132,-.8539;1.3783,4.4016,-.7239;2.5788,4.5094,.9958;1.3666,5.7814,.867;-.1008,5.8671,-1.1473;.1579,4.632,-2.395;3.8293,2.8418,-.4397;3.6189,1.0538,.8959; f_benzopiperidine Redundant internal coordinates found in file. (old form). Charge = 0 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 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 1.3856 1.3894 1.0833 1.4033 1.0845 1.4187 1.5426 1.4016 1.4013 1.3877 1.0821 1.0849 1.3311 1.3394 1.5266 1.4573 1.1056 1.0917 1.5224 1.4667 1.0885 1.1053 1.5272 1.0939 1.0952 1.5276 1.0939 1.0941 1.0933 1.0977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 118.6372 120.5957 120.7632 122.1057 119.2134 118.6552 118.7362 115.9544 124.9175 118.5413 120.3477 121.1098 121.1195 119.965 118.8938 120.7802 120.0514 119.1568 125.6068 120.1812 114.1567 110.2959 109.1492 109.6755 111.2678 108.6833 107.7214 111.1816 110.5057 109.4202 109.6578 109.122 106.8454 111.2289 108.9516 108.6109 110.7503 109.6874 107.5123 110.4969 109.1161 108.6778 110.7362 110.0113 107.7325 110.1024 110.5364 109.2653 110.6543 109.2819 106.9312 117.8062 116.241 111.693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 0.0132 -178.12 179.2995 1.1662 -1.5502 179.7004 179.1648 0.4154 2.3966 -170.7737 -179.4601 7.3696 -3.243 177.1578 169.2643 -10.3349 164.4779 -12.657 -8.2162 174.6489 1.804 -179.9122 -178.6 -0.3163 160.2333 -63.2252 -19.3554 117.1861 0.6267 179.3871 -177.6751 1.0854 -56.5536 -178.9153 64.2547 65.9812 -56.3805 -173.2105 -176.2206 61.4177 -55.4123 -162.1639 59.4391 76.5539 -61.8431 -41.8984 179.7046 56.1631 178.143 -64.6352 178.1759 -59.8442 57.3776 -64.4426 57.5373 174.7592 161.0765 -59.8263 38.5725 177.6697 -78.1422 60.955 53.616 176.1775 -66.4117 174.9318 -62.5067 54.9041 -66.5575 56.004 173.4148 -53.0862 -175.5783 66.9314 -174.1077 63.4002 -54.0901 66.9141 -55.578 -173.0683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00294 0.00492 0.00524 0.00765 0.00930 0.01097 0.01596 0.01797 0.01830 0.02119 0.02155 0.02465 0.02534 0.02762 0.02901 0.03025 0.03363 0.03871 0.03909 0.03970 0.04352 0.04396 0.04820 0.05592 0.05743 0.06234 0.06786 0.06925 0.07084 0.07613 0.07918 0.08355 0.08751 0.09132 0.10290 0.11140 0.11673 0.12056 0.12367 0.12750 0.14696 0.16336 0.18571 0.18712 0.18860 0.19354 0.19868 0.20280 0.22674 0.23824 0.25479 0.26080 0.26768 0.27225 0.29273 0.29514 0.30135 0.30318 0.32723 0.33051 0.33296 0.33549 0.33801 0.33844 0.33961 0.34215 0.34997 0.35163 0.35869 0.36044 0.36150 0.36387 0.36520 0.37406 0.40032 0.45723 0.46524 0.47729 0.49169 0.52062 0.55237 Angle between quadratic step and forces= 63.88 degrees. 1 2 0.00028754 0.00000009 0.00000004 0.00000001 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.61842 2.62563 2.04713 2.65180 2.04935 2.68098 2.91506 2.64863 2.64806 2.62231 2.04482 2.05018 2.51533 2.53101 2.88484 2.75394 2.08925 2.06311 2.87700 2.77163 2.05703 2.08872 2.88593 2.06717 2.06970 2.88671 2.06722 2.06758 2.06613 2.07429 2.07061 2.10479 2.10772 2.13115 2.08067 2.07092 2.07234 2.02379 2.18022 2.06894 2.10046 2.11377 2.11393 2.09378 2.07509 2.10801 2.09529 2.07968 2.19225 2.09756 1.99241 1.92503 1.90501 1.91420 1.94199 1.89688 1.88009 1.94048 1.92869 1.90974 1.91389 1.90454 1.86480 1.94131 1.90156 1.89562 1.93296 1.91441 1.87644 1.92854 1.90444 1.89679 1.93271 1.92006 1.88029 1.92165 1.92922 1.90704 1.93128 1.90733 1.86630 2.05611 2.02879 1.94941 0.00023 -3.10878 3.12937 0.02035 -0.02706 3.13636 3.12702 0.00725 0.04183 -2.98056 -3.13217 0.12862 -0.05660 3.09199 2.95422 -0.18038 2.87068 -0.22091 -0.14340 3.04820 0.03149 -3.14006 -3.11716 -0.00552 2.79660 -1.10349 -0.33782 2.04528 0.01094 3.13090 -3.10102 0.01894 -0.98705 -3.12266 1.12146 1.15159 -0.98403 -3.02309 -3.07563 1.07194 -0.96713 -2.83029 1.03741 1.33612 -1.07937 -0.73126 3.13644 0.98023 3.10918 -1.12810 3.10976 -1.04448 1.00143 -1.12474 1.00422 3.05012 2.81131 -1.04417 0.67322 3.10092 -1.36384 1.06386 0.93577 3.07488 -1.15910 3.05314 -1.09095 0.95826 -1.16165 0.97745 3.02666 -0.92653 -3.06442 1.16817 -3.03875 1.10654 -0.94405 1.16787 -0.97002 -3.02061 0.00004 -0.00004 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00005 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00015 0.00000 -0.00009 -0.00001 0.00003 0.00010 -0.00020 0.00016 0.00016 0.00000 0.00000 -0.00000 -0.00006 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00006 0.00006 0.00002 -0.00011 0.00009 -0.00005 -0.00015 0.00021 0.00007 -0.00008 0.00001 0.00001 0.00008 -0.00009 -0.00003 0.00007 -0.00004 -0.00014 -0.00005 0.00019 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00000 0.00007 0.00004 0.00003 -0.00006 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00011 -0.00014 0.00000 0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 -0.00013 -0.00012 -0.00008 -0.00011 -0.00016 -0.00021 -0.00026 0.00012 0.00010 0.00021 0.00020 -0.00006 -0.00023 -0.00001 -0.00018 0.00022 0.00046 0.00037 0.00062 0.00021 0.00033 0.00005 0.00016 -0.00021 -0.00025 -0.00046 -0.00050 -0.00017 -0.00061 0.00009 -0.00036 0.00005 0.00006 0.00008 0.00009 0.00005 0.00008 0.00011 0.00004 0.00008 0.00010 0.00007 0.00011 0.00013 -0.00025 0.00019 -0.00025 0.00020 -0.00026 0.00018 0.00016 0.00021 0.00020 0.00015 0.00020 0.00019 0.00012 0.00018 0.00017 0.00015 -0.00029 0.00018 -0.00026 0.00020 -0.00024 -0.00015 -0.00010 -0.00012 -0.00018 -0.00012 -0.00014 -0.00018 -0.00013 -0.00015 0.00006 0.00003 0.00004 -0.00006 -0.00009 -0.00007 -0.00010 -0.00013 -0.00011 0.00015 -0.00015 0.00000 -0.00009 -0.00001 0.00003 0.00010 -0.00020 0.00016 0.00016 0.00000 0.00000 -0.00000 -0.00006 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00006 0.00006 0.00002 -0.00011 0.00009 -0.00005 -0.00015 0.00021 0.00007 -0.00008 0.00001 0.00001 0.00008 -0.00009 -0.00003 0.00007 -0.00004 -0.00014 -0.00005 0.00019 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00000 0.00007 0.00004 0.00003 -0.00006 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00011 -0.00014 0.00000 0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 -0.00013 -0.00012 -0.00008 -0.00011 -0.00016 -0.00021 -0.00026 0.00012 0.00010 0.00021 0.00020 -0.00006 -0.00023 -0.00001 -0.00018 0.00022 0.00046 0.00037 0.00062 0.00021 0.00033 0.00005 0.00016 -0.00021 -0.00025 -0.00046 -0.00050 -0.00017 -0.00061 0.00009 -0.00036 0.00005 0.00006 0.00008 0.00009 0.00005 0.00008 0.00011 0.00004 0.00008 0.00010 0.00007 0.00011 0.00013 -0.00025 0.00019 -0.00025 0.00020 -0.00026 0.00018 0.00016 0.00021 0.00020 0.00015 0.00020 0.00019 0.00012 0.00018 0.00017 0.00015 -0.00029 0.00018 -0.00026 0.00020 -0.00024 -0.00015 -0.00010 -0.00012 -0.00018 -0.00012 -0.00014 -0.00018 -0.00013 -0.00015 0.00006 0.00003 0.00004 -0.00006 -0.00009 -0.00007 -0.00010 -0.00013 -0.00011 2.61857 2.62548 2.04713 2.65171 2.04934 2.68101 2.91516 2.64842 2.64822 2.62247 2.04482 2.05018 2.51533 2.53095 2.88485 2.75396 2.08923 2.06312 2.87702 2.77160 2.05704 2.08873 2.88593 2.06718 2.06969 2.88670 2.06721 2.06759 2.06613 2.07430 2.07060 2.10473 2.10778 2.13116 2.08056 2.07102 2.07229 2.02364 2.18043 2.06900 2.10038 2.11378 2.11394 2.09386 2.07500 2.10798 2.09536 2.07964 2.19211 2.09751 1.99260 1.92499 1.90502 1.91421 1.94200 1.89687 1.88010 1.94040 1.92869 1.90981 1.91393 1.90457 1.86475 1.94133 1.90155 1.89561 1.93293 1.91445 1.87643 1.92851 1.90454 1.89665 1.93271 1.92011 1.88029 1.92169 1.92921 1.90702 1.93131 1.90729 1.86630 2.05598 2.02867 1.94933 0.00012 -3.10894 3.12916 0.02010 -0.02694 3.13647 3.12723 0.00745 0.04177 -2.98079 -3.13218 0.12844 -0.05639 3.09245 2.95459 -0.17975 2.87089 -0.22058 -0.14335 3.04836 0.03127 -3.14031 -3.11762 -0.00602 2.79643 -1.10410 -0.33773 2.04493 0.01098 3.13096 -3.10094 0.01904 -0.98700 -3.12258 1.12156 1.15163 -0.98395 -3.02299 -3.07556 1.07205 -0.96700 -2.83055 1.03760 1.33587 -1.07917 -0.73153 3.13662 0.98039 3.10939 -1.12790 3.10990 -1.04427 1.00162 -1.12461 1.00439 3.05029 2.81146 -1.04446 0.67339 3.10066 -1.36364 1.06363 0.93562 3.07478 -1.15923 3.05296 -1.09107 0.95811 -1.16183 0.97733 3.02651 -0.92647 -3.06439 1.16822 -3.03881 1.10645 -0.94412 1.16777 -0.97015 -3.02072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.001435 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.270287e-08 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 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 1.3856 1.3894 1.0833 1.4033 1.0845 1.4187 1.5426 1.4016 1.4013 1.3877 1.0821 1.0849 1.3311 1.3394 1.5266 1.4573 1.1056 1.0917 1.5224 1.4667 1.0885 1.1053 1.5272 1.0939 1.0952 1.5276 1.0939 1.0941 1.0933 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 118.6372 120.5957 120.7632 122.1057 119.2134 118.6552 118.7362 115.9544 124.9175 118.5413 120.3477 121.1098 121.1195 119.965 118.8938 120.7802 120.0514 119.1568 125.6068 120.1812 114.1567 110.2959 109.1492 109.6755 111.2678 108.6833 107.7214 111.1816 110.5057 109.4202 109.6578 109.122 106.8454 111.2289 108.9516 108.6109 110.7503 109.6874 107.5123 110.4969 109.1161 108.6778 110.7362 110.0113 107.7325 110.1024 110.5364 109.2653 110.6543 109.2819 106.9312 117.8062 116.241 111.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 0.0132 -178.12 179.2995 1.1662 -1.5502 179.7004 179.1648 0.4154 2.3966 -170.7737 -179.4601 7.3696 -3.243 177.1578 169.2643 -10.3349 164.4779 -12.657 -8.2162 174.6489 1.804 -179.9122 -178.6 -0.3163 160.2333 -63.2252 -19.3554 117.1861 0.6267 179.3871 -177.6751 1.0854 -56.5536 -178.9153 64.2547 65.9812 -56.3805 -173.2105 -176.2206 61.4177 -55.4123 -162.1639 59.4391 76.5539 -61.8431 -41.8984 179.7046 56.1631 178.143 -64.6352 178.1759 -59.8442 57.3776 -64.4426 57.5373 174.7592 161.0765 -59.8263 38.5725 177.6697 -78.1422 60.955 53.616 176.1775 -66.4117 174.9318 -62.5067 54.9041 -66.5575 56.004 173.4148 -53.0862 -175.5783 66.9314 -174.1077 63.4002 -54.0901 66.9141 -55.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.385609 0.000000 2.440472 1.403273 0.000000 2.823114 2.428214 1.418713 0.000000 2.414431 2.763923 2.424324 1.401594 0.000000 1.389426 2.386580 2.797493 2.429089 1.387667 0.000000 1.083296 2.149748 3.420016 3.906385 3.398387 2.154945 0.000000 2.136063 1.084469 2.145874 3.407172 3.848279 3.369095 2.466386 0.000000 3.384503 3.845555 3.410661 2.156472 1.082074 2.132503 4.278500 4.929965 0.000000 2.148783 3.374626 3.882320 3.403489 2.137662 1.084908 2.486841 4.271019 2.439146 0.000000 3.799778 2.498697 1.542581 2.626340 3.873647 4.325559 4.643049 2.638791 4.768316 5.408964 0.000000 5.074747 4.861590 3.736213 2.447991 2.837678 4.217431 6.130093 5.822524 2.502156 4.834406 4.405409 0.000000 5.031119 4.354727 3.071227 2.435620 3.508282 4.675919 6.079222 5.077820 3.738288 5.552514 3.260155 2.419727 0.000000 6.477128 6.087042 4.820553 3.733313 4.339270 5.710977 7.546533 6.952619 4.011909 6.349492 5.084286 1.526591 2.884234 0.000000 6.443653 5.679281 4.312869 3.731086 4.823526 6.071015 7.504840 6.322674 4.910175 6.931634 4.102099 2.906344 1.522442 2.503869 0.000000 7.101261 6.556336 5.216122 4.292926 5.093742 6.457639 8.181102 7.338202 4.864691 7.168638 5.257832 2.520135 2.505997 1.527170 1.527580 0.000000 7.184857 6.944938 5.750502 4.559589 4.915914 6.272077 8.228509 7.861369 4.377007 6.767983 6.123804 2.147508 3.868093 1.093902 3.461227 2.170859 0.000000 6.602344 6.085340 4.798037 3.919652 4.678637 5.980338 7.660381 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4.505777 5.245338 5.863363 3.956482 5.211202 6.310861 1.331057 4.164635 3.003236 4.441741 3.345099 4.501934 5.508145 4.027640 3.958865 2.689025 5.048959 5.305332 2.919087 2.530895 4.051357 5.009907 4.528491 0.000000 4.227034 2.844490 2.500159 3.813725 4.921698 5.084265 4.833562 2.433718 5.901642 6.140021 1.339353 5.740477 4.442276 6.401513 5.230847 6.492766 7.449366 6.099502 5.662704 4.780501 7.159990 7.129559 4.341811 3.610096 5.236750 6.417089 5.967566 2.241587 0.000000 0.8793753 0.4777848 0.3345380 1 -707.000193110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.27D-14 1.11D-09 XBig12= 7.87D+01 3.84D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.27D-14 1.11D-09 XBig12= 7.22D+00 3.20D-01. 87 vectors produced by pass 2 Test12= 2.27D-14 1.11D-09 XBig12= 2.08D-01 6.63D-02. 87 vectors produced by pass 3 Test12= 2.27D-14 1.11D-09 XBig12= 1.99D-03 4.46D-03. 87 vectors produced by pass 4 Test12= 2.27D-14 1.11D-09 XBig12= 1.62D-05 3.65D-04. 87 vectors produced by pass 5 Test12= 2.27D-14 1.11D-09 XBig12= 1.16D-07 2.73D-05. 87 vectors produced by pass 6 Test12= 2.27D-14 1.11D-09 XBig12= 8.07D-10 2.37D-06. 33 vectors produced by pass 7 Test12= 2.27D-14 1.11D-09 XBig12= 5.19D-12 1.95D-07. 3 vectors produced by pass 8 Test12= 2.27D-14 1.11D-09 XBig12= 3.39D-14 1.52D-08. 1 vectors produced by pass 9 Test12= 2.27D-14 1.11D-09 XBig12= 2.33D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 646 with 90 vectors. Isotropic polarizability for W= 0.000000 168.00 Bohr**3. 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0.45018 0.19321 0.25358 0.32230 -0.22420 0.09294 -0.00809 0.03442 0.00495 0.01302 0.00704 0.01590 0.02051 1.10431 0.88486 0.23511 0.21712 0.19054 0.74017 0.54571 0.50539 0.47519 0.49831 0.22884 0.22592 0.37943 -0.03050 0.25976 -0.07347 -0.03308 0.00670 0.00586 0.00931 0.01659 0.01406 1.10458 0.88470 0.23607 0.21030 0.17306 0.76399 0.53535 0.49814 0.43702 0.40547 0.14313 0.09828 0.30375 0.60801 0.01436 -0.20310 0.08148 0.00850 0.01783 0.01291 0.03325 0.02793 1.10434 0.88471 0.23143 0.22455 0.18837 0.74976 0.51861 0.51264 0.46494 0.45734 0.17913 0.25744 0.37683 -0.20418 -0.09584 0.07401 -0.02486 0.00484 0.00931 0.00683 0.01614 0.01734 1.10446 0.88466 0.23337 0.22556 0.17595 0.76129 0.52660 0.51353 0.43817 0.44194 0.25978 0.18989 0.30994 0.05899 0.10769 0.00458 -0.01992 0.00871 0.00628 0.01083 0.02068 0.01423 0.27212 0.49376 0.02781 -0.03016 0.00646 0.01134 0.00699 0.27277 0.48684 0.02463 -0.04676 0.00759 0.01037 0.00679 0.27314 0.48585 0.03946 -0.01643 0.00718 0.01087 0.00765 0.27242 0.49380 0.02039 -0.05388 0.01457 0.00448 0.00522 1.13269 0.85408 0.21794 0.13750 0.10743 0.64633 0.39060 0.26626 0.23340 0.31316 0.03392 0.07795 0.05642 -0.06838 0.01834 -0.00856 0.00462 0.04492 0.05762 0.04446 0.08282 0.07599 1.10442 0.88490 0.21093 0.21099 0.20673 0.74128 0.50858 0.50943 0.49937 0.46805 0.28149 0.26986 0.24989 -0.10050 0.01539 -0.05756 0.02066 0.01160 0.01759 0.02105 0.00741 0.02248 1.10445 0.88491 0.21310 0.21300 0.20044 0.74416 0.51348 0.51105 0.48898 0.45793 0.26353 0.30040 0.24919 0.07220 0.05977 -0.00159 0.02642 0.00862 0.01964 0.02301 0.00943 0.01974 1.10430 0.88501 0.21282 0.21397 0.21223 0.73501 0.51292 0.51401 0.50855 0.47674 0.28063 0.28573 0.28926 0.19900 0.07677 0.03754 -0.03537 0.00536 0.01580 0.01511 0.00519 0.01618 1.10429 0.88501 0.21177 0.21383 0.21426 0.73492 0.50963 0.51561 0.51468 0.47383 0.27131 0.27087 0.29310 0.13944 -0.03901 -0.02997 0.05392 0.00652 0.01401 0.01538 0.00597 0.01558 1.10431 0.88506 0.21469 0.21160 0.21149 0.73188 0.51383 0.50855 0.51252 0.48869 0.31095 0.28421 0.25853 0.08616 0.01245 -0.05331 -0.01631 0.00751 0.01462 0.01565 0.00446 0.01666 0.27317 0.48421 0.03889 -0.01399 0.00655 0.00759 0.00785 0.27279 0.48081 0.04274 0.00264 0.00774 0.00708 0.00652 0.27299 0.48581 0.04090 -0.01064 0.00636 0.00708 0.00859 0.27286 0.47497 0.04248 0.01246 0.00809 0.00736 0.00608 0.27358 0.48468 0.04220 -0.01578 0.00840 0.00719 0.00641 0.27303 0.48395 0.05503 0.01629 0.00761 0.00727 0.00626 1.09532 0.89600 0.29034 0.24389 0.26081 0.83834 0.64950 0.56926 0.60084 0.70398 0.47644 0.35119 0.41214 -0.41540 -0.07414 -0.20921 -0.09083 0.00561 0.00619 0.00894 0.00477 0.00821 0.27699 0.47466 0.05651 0.03054 0.00634 0.00759 0.00802 0.27314 0.47678 0.05678 -0.02440 0.00744 0.00646 0.00561 0.27342 0.47655 0.06510 -0.00091 0.00794 0.00643 0.00543 0.27528 0.47629 0.05241 -0.00225 0.00637 0.00685 0.00794 1.07784 0.91682 0.39742 0.39377 0.38955 1.07683 0.79885 0.79202 0.78430 0.87630 0.54440 0.55328 0.56513 -0.23715 0.01522 0.00860 0.02114 0.00060 0.00097 0.00090 0.00067 0.00118 1.07784 0.91684 0.40784 0.38069 0.39228 1.07618 0.81271 0.77377 0.78834 0.87617 0.58250 0.51552 0.57383 -0.21171 0.01920 0.01306 0.01698 0.00055 0.00059 0.00113 0.00081 0.00108 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 C C C C C C H H H H B C C C C C H H H H H H N H H H H F F -0.466254 -0.032814 -0.406136 -0.394987 0.046337 -0.277206 0.211680 0.237779 0.192284 0.243009 0.280496 -0.104055 -0.381836 -0.566771 -0.394937 -0.324185 0.195738 0.179688 0.188909 0.175697 0.193307 0.150539 0.367806 0.139361 0.198202 0.166032 0.177118 0.021371 -0.016174 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 23 28 29 C C C C C C B C C C C C N F F -0.254574 0.204965 -0.406136 -0.394987 0.238621 -0.034197 0.280496 0.239095 -0.044274 -0.191344 -0.030331 0.019661 0.367806 0.021371 -0.016174 0.00000 181.780 17.635 191.629 1.516 -31.438 130.597 175.285 6.086 168.682 2.017 -21.365 131.865 0.0003 0.0004 0.0005 6.4227 8.4741 10.3893 41.6465 76.4922 79.6580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6241 76.4364 79.6481 106.1007 141.1606 180.5856 243.3364 266.3638 280.2628 311.5960 328.1110 371.8740 416.0815 441.0456 464.4011 507.9573 522.0440 559.5364 575.6104 631.6729 663.0227 712.9415 775.1406 782.6732 799.3035 831.3988 860.9927 876.6473 896.2699 939.3976 955.2095 985.8573 995.4636 1022.7701 1049.5803 1057.1328 1072.9176 1092.5041 1095.8828 1146.2528 1161.6474 1170.3336 1187.1486 1200.4070 1258.3376 1265.5127 1279.7097 1300.2000 1309.4568 1317.6344 1327.1525 1359.8865 1361.5450 1389.3131 1395.5345 1397.7142 1402.3591 1429.8520 1480.4925 1487.3001 1491.1431 1496.5149 1501.3549 1512.2057 1535.6278 1631.9701 1668.6142 2936.6416 2941.7398 3028.8200 3048.4263 3058.0845 3091.6783 3099.4219 3107.0746 3109.6714 3142.7691 3188.5103 3198.4463 3216.1692 3227.8264 9.0783 3.8923 4.2370 4.2093 5.3631 4.9583 3.1329 2.3231 4.9076 3.0743 4.2600 5.5513 2.0584 3.6147 2.8944 2.0716 4.9169 3.0804 7.1311 3.5639 5.5401 4.9019 4.1598 1.5102 3.1467 1.4813 2.8422 1.4459 1.4661 2.2821 3.0992 1.3271 1.3742 1.3293 3.2177 5.4434 1.9719 1.5416 1.8740 2.0436 2.1417 1.8882 1.2277 1.1594 2.1904 1.8128 3.8193 1.3098 1.6161 1.5099 2.7519 3.4993 1.4369 1.7027 1.5057 1.5017 1.4842 1.6282 1.0981 1.0849 2.3082 1.1668 1.0931 1.1848 2.2016 5.9472 5.6636 1.0720 1.0739 1.0670 1.0618 1.0612 1.0951 1.1035 1.0912 1.1044 1.0881 1.0871 1.0905 1.0965 1.0937 0.0093 0.0134 0.0158 0.0279 0.0630 0.0953 0.1093 0.0971 0.2271 0.1759 0.2702 0.4523 0.2100 0.4143 0.3678 0.3149 0.7895 0.5682 1.3921 0.8378 1.4349 1.4680 1.4726 0.5450 1.1845 0.6033 1.2414 0.6547 0.6939 1.1865 1.6661 0.7599 0.8023 0.8192 2.0884 3.5841 1.3374 1.0841 1.3260 1.5820 1.7028 1.5238 1.0194 0.9844 2.0434 1.7105 3.6852 1.3046 1.6327 1.5445 2.8558 3.8127 1.5694 1.9364 1.7277 1.7285 1.7197 1.9613 1.4181 1.4139 3.0239 1.5396 1.4517 1.5963 3.0588 9.3323 9.2909 5.4470 5.4753 5.7669 5.8136 5.8469 6.1672 6.2455 6.2066 6.2924 6.3318 6.5115 6.5731 6.6825 6.7137 0.4292 0.7471 0.6607 1.2210 1.3699 0.3702 1.7301 3.2295 0.6583 1.2352 0.7509 2.2838 6.7283 3.4537 0.8945 7.6055 2.4318 18.3362 26.8770 3.3171 65.8656 4.0885 4.5412 31.1240 28.6151 0.9035 1.8237 14.2363 4.4184 2.9147 36.7345 2.8804 1.0248 0.6326 46.4149 57.0242 7.1956 5.5580 30.3029 39.3799 16.1226 7.7106 7.5899 16.2338 150.3332 152.8008 180.8154 12.7999 41.0181 21.0719 157.1391 345.8469 33.0435 22.2122 4.1057 29.4379 3.5639 63.2326 5.2523 11.5310 231.2230 9.3619 2.6771 58.9409 129.0341 67.6355 193.4477 62.0991 119.5379 43.3756 33.3977 33.3518 71.1468 46.2103 16.7985 62.0874 24.5224 5.7985 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