Gaussian 16 GINC-IRENE4173 PENASFRA h_indole_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 144.92469999999997 1 1 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:25nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s12;/rC:2.2426,.4462,.2022;1.4328,1.4962,.0007;-.0403,-.267,.1842;-1.2106,-.9895,.2336;-2.4122,-.2916,.0683;-2.3634,1.0896,-.1458;-1.1656,1.7976,-.1922;.0265,1.1038,-.0226;-1.2146,-2.062,.3977;-3.2963,1.6272,-.2818;-1.1659,2.868,-.3608;1.3285,-.7697,.3113;1.7933,2.5089,-.1076;3.8014,.1815,.4097;1.6744,-1.8275,-.6822;1.5415,-1.4017,-1.6749;2.7149,-2.1031,-.5298;1.0137,-2.6808,-.5383;-3.7311,-1.0149,.1487;-3.6431,-2.0436,-.2072;-4.0907,-1.051,1.1817;-4.4937,-.5122,-.4491;4.2606,-.3909,-.5725;4.3642,1.2447,.5908;1.4889,-1.1491,1.2468; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_indole_prot.log nprocshared=128 mem=30GB chk=h_indole_prot.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 h_indole_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 25 23 24 16 17 18 20 21 22 1.3412 1.5251 1.5947 1.4602 1.0804 1.3762 1.388 1.4637 1.3994 1.085 1.3985 1.5063 1.3922 1.0853 1.3896 1.0836 1.4919 1.0222 1.2261 1.2165 1.0883 1.0871 1.0888 1.0921 1.0944 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 25 15 25 25 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 105.8442 137.7048 116.3749 111.932 123.1881 124.8669 124.3882 127.721 107.8839 117.6526 121.8387 120.5084 118.73 120.4005 120.8576 122.5041 118.5865 118.9093 118.6921 120.4884 120.8192 108.0224 133.9445 118.0317 106.291 112.2525 105.5086 113.7362 110.7106 108.0518 109.8373 109.0546 110.7344 107.5583 107.9579 109.0843 110.1224 110.6775 111.3198 111.3719 110.7279 111.1822 107.6325 108.1558 107.61 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 8 13 8 13 3 15 25 3 15 25 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 25 1 15 25 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 0.6693 179.4147 -175.8555 2.8898 -1.4192 123.5186 -119.0297 175.9712 -59.091 58.3607 -110.3631 11.1566 73.3687 -165.1116 0.3717 179.9207 -178.3486 1.2004 -0.2203 179.9809 -179.1479 1.0533 179.6051 -0.0271 -1.2863 179.0816 -179.2687 56.7103 -65.1702 1.6612 -122.3598 115.7597 0.4272 -178.3281 -179.7712 1.4735 -0.4158 179.5094 178.3336 -1.7411 -31.5024 88.2253 -152.1999 149.769 -90.5033 29.0715 0.1661 179.9623 -179.7589 0.0372 -179.4564 0.0578 0.7482 -179.7376 -61.7085 57.0991 178.2005 59.0229 177.8306 -61.0681 -177.6346 -58.8269 62.2744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00437 0.00553 0.00970 0.01454 0.01480 0.01673 0.01752 0.01871 0.02111 0.02198 0.02317 0.02378 0.02528 0.03248 0.04666 0.04829 0.05139 0.06019 0.06161 0.06741 0.07097 0.07401 0.07623 0.13661 0.14894 0.15585 0.15844 0.15946 0.15989 0.16004 0.16015 0.16337 0.16516 0.16937 0.17616 0.18773 0.21887 0.22477 0.22748 0.23139 0.23519 0.23887 0.24206 0.24823 0.25532 0.29515 0.32616 0.33556 0.34281 0.34487 0.34672 0.34826 0.35001 0.35081 0.35245 0.35404 0.35569 0.35578 0.35971 0.36649 0.41761 0.43703 0.44098 0.45520 0.46254 0.47640 0.49018 0.53955 -4.76106995e-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 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 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 2.55315 2.84535 2.88182 2.73233 2.04391 2.59941 2.62409 2.77609 2.64418 2.04820 2.65337 2.83838 2.61831 2.04903 2.63134 2.04637 2.83534 1.93418 2.25110 2.24483 2.05549 2.05456 2.05582 2.06052 2.06670 2.06299 1.87148 2.26878 2.14216 1.94176 2.15253 2.18885 2.16309 2.22238 1.89770 2.04491 2.13505 2.10321 2.08553 2.10215 2.09542 2.13448 2.06881 2.07990 2.06057 2.11194 2.11068 1.88083 2.32451 2.07779 1.83265 1.97133 1.88122 1.97883 1.90902 1.88793 2.11344 2.04821 2.12149 1.87870 1.89229 1.89796 1.93602 1.93146 1.92596 1.94840 1.92229 1.93432 1.88636 1.89470 1.87558 0.01472 -3.13678 -3.08501 0.04668 -0.02386 2.14083 -2.05777 3.07960 -1.03889 1.04569 3.09239 -0.03886 -0.00167 -3.13291 0.00087 3.13003 -3.13057 -0.00141 0.00054 -3.13509 -3.13432 0.01324 3.13066 -0.00057 -0.01659 3.13537 -3.12283 1.00044 -1.10810 0.02466 -2.13525 2.03940 0.00171 -3.12673 3.13746 0.00902 -0.00408 3.13940 3.12441 -0.01529 -0.22909 1.86654 -2.34349 2.92573 -1.26182 0.81133 0.00401 -3.13774 -3.13949 0.00195 -3.12972 -0.00167 0.01203 3.14008 -1.06406 1.03142 3.12591 1.01802 3.11351 -1.07520 3.13842 -1.04929 1.04520 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 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 -0.00001 0.00001 0.00004 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00005 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00009 0.00004 0.00004 -0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00003 -0.00001 0.00005 0.00001 0.00001 -0.00005 -0.00001 0.00008 -0.00001 -0.00011 -0.00020 -0.00010 -0.00009 -0.00009 0.00008 0.00008 0.00008 -0.00021 0.00000 -0.00043 -0.00021 -0.00003 -0.00012 0.00007 -0.00003 -0.00005 -0.00011 0.00005 -0.00002 0.00004 0.00012 -0.00004 0.00004 0.00000 -0.00000 0.00002 0.00008 0.00008 0.00010 -0.00007 -0.00012 -0.00001 -0.00006 0.00012 0.00014 0.00016 0.00019 0.00015 0.00019 0.00022 0.00010 0.00014 0.00017 -0.00005 -0.00001 -0.00007 -0.00003 0.00004 -0.00006 -0.00000 -0.00010 0.00016 0.00016 0.00016 0.00018 0.00018 0.00018 0.00015 0.00015 0.00015 -0.00002 0.00005 -0.00000 -0.00001 0.00000 0.00007 -0.00001 0.00002 -0.00009 0.00000 0.00005 -0.00003 -0.00004 -0.00001 0.00002 -0.00000 0.00008 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00009 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 0.00002 -0.00005 -0.00009 0.00002 0.00001 0.00007 0.00003 -0.00006 0.00010 -0.00003 -0.00003 0.00006 0.00010 -0.00002 -0.00003 -0.00007 0.00003 -0.00023 0.00009 -0.00008 0.00017 0.00003 -0.00009 -0.00002 -0.00004 0.00003 0.00002 -0.00005 -0.00005 -0.00003 -0.00010 -0.00009 0.00010 0.00009 0.00015 0.00015 0.00013 0.00008 0.00006 0.00001 0.00026 0.00006 0.00021 0.00001 -0.00016 -0.00011 -0.00012 -0.00007 0.00010 0.00024 0.00014 0.00006 0.00020 0.00009 -0.00020 0.00002 -0.00000 0.00022 0.00000 0.00003 -0.00022 -0.00018 0.00007 -0.00017 -0.00023 0.00029 0.00005 -0.00001 0.00015 -0.00004 0.00012 -0.00007 -0.00004 -0.00010 0.00015 0.00009 0.00026 0.00025 0.00026 0.00014 0.00013 0.00015 0.00027 0.00026 0.00027 -0.00003 0.00006 0.00004 0.00003 0.00000 0.00005 -0.00002 0.00001 -0.00008 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00005 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00004 -0.00000 -0.00001 0.00001 -0.00002 -0.00010 0.00003 0.00001 0.00005 0.00003 -0.00015 0.00014 0.00001 -0.00003 0.00003 0.00006 -0.00000 -0.00002 -0.00003 0.00001 -0.00018 0.00009 -0.00007 0.00012 0.00003 -0.00002 -0.00004 -0.00015 -0.00017 -0.00008 -0.00014 -0.00014 0.00005 -0.00002 -0.00001 -0.00011 0.00010 -0.00027 -0.00006 0.00011 -0.00004 0.00013 -0.00002 0.00021 -0.00005 0.00026 -0.00001 -0.00012 0.00001 -0.00015 -0.00003 0.00010 0.00024 0.00015 0.00014 0.00028 0.00019 -0.00027 -0.00010 -0.00001 0.00016 0.00012 0.00017 -0.00005 0.00000 0.00022 0.00002 -0.00001 0.00039 0.00019 0.00017 0.00010 -0.00005 0.00005 -0.00010 -0.00000 -0.00016 0.00015 -0.00001 0.00042 0.00041 0.00043 0.00032 0.00031 0.00033 0.00041 0.00041 0.00042 2.55312 2.84540 2.88186 2.73236 2.04391 2.59946 2.62407 2.77610 2.64410 2.04821 2.65340 2.83836 2.61829 2.04902 2.63135 2.04637 2.83539 1.93417 2.25112 2.24483 2.05550 2.05457 2.05582 2.06054 2.06666 2.06301 1.87148 2.26882 2.14213 1.94176 2.15258 2.18880 2.16308 2.22237 1.89772 2.04492 2.13506 2.10319 2.08553 2.10219 2.09539 2.13449 2.06883 2.07986 2.06055 2.11192 2.11072 1.88083 2.32450 2.07779 1.83262 1.97123 1.88125 1.97883 1.90907 1.88797 2.11328 2.04835 2.12150 1.87867 1.89232 1.89802 1.93602 1.93144 1.92593 1.94841 1.92211 1.93441 1.88630 1.89482 1.87561 0.01471 -3.13681 -3.08516 0.04650 -0.02394 2.14068 -2.05791 3.07966 -1.03891 1.04568 3.09227 -0.03876 -0.00194 -3.13298 0.00098 3.12999 -3.13044 -0.00143 0.00075 -3.13514 -3.13406 0.01323 3.13054 -0.00056 -0.01675 3.13534 -3.12273 1.00068 -1.10794 0.02480 -2.13498 2.03959 0.00144 -3.12683 3.13744 0.00918 -0.00396 3.13957 3.12436 -0.01529 -0.22887 1.86656 -2.34349 2.92612 -1.26163 0.81150 0.00411 -3.13779 -3.13944 0.00185 -3.12972 -0.00183 0.01218 3.14007 -1.06364 1.03184 3.12633 1.01834 3.11382 -1.07487 3.13883 -1.04888 1.04562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.000996 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.359536e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 25 23 24 16 17 18 20 21 22 1.3511 1.5057 1.525 1.4459 1.0816 1.3755 1.3886 1.469 1.3992 1.0839 1.4041 1.502 1.3855 1.0843 1.3924 1.0829 1.5004 1.0235 1.1912 1.1879 1.0877 1.0872 1.0879 1.0904 1.0937 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 25 15 25 25 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 107.2278 129.9918 122.7368 111.2546 123.3311 125.4117 123.9358 127.333 108.7303 117.1646 122.3295 120.5049 119.4923 120.4445 120.0589 122.2967 118.5339 119.1693 118.0618 121.0052 120.9331 107.7637 133.1844 119.0484 105.0029 112.9489 107.786 113.3783 109.3786 108.1706 121.0909 117.3538 121.5525 107.6418 108.4201 108.7451 110.926 110.6647 110.3494 111.635 110.1388 110.8285 108.0806 108.5583 107.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 8 13 8 13 3 15 25 3 15 25 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 25 1 15 25 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 0.8435 -179.7241 -176.7581 2.6743 -1.3673 122.6602 -117.9017 176.4483 -59.5241 59.9139 177.1807 -2.2264 -0.0957 -179.5028 0.0499 179.3377 -179.3683 -0.0805 0.0309 -179.6274 -179.5832 0.7586 179.3733 -0.0326 -0.9507 179.6434 -178.9251 57.3209 -63.4892 1.413 -122.341 116.8489 0.0981 -179.1483 179.763 0.5166 -0.2339 179.8744 179.0155 -0.8763 -13.1258 106.945 -134.272 167.6321 -72.2971 46.4859 0.2295 -179.7793 -179.8794 0.1118 -179.3198 -0.0956 0.6891 179.9132 -60.9662 59.0962 179.1012 58.3285 178.3909 -61.6041 179.818 -60.1196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 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 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 25 25 25 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 0 144.92469999999997 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5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 1 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|2 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|3 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|4 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|5 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|6 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|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10459 0.88450 0.24068 0.18767 0.19288 0.75701 0.54922 0.44760 0.48083 0.51320 0.15543 0.10560 0.42913 0.19331 -0.08554 -0.03701 0.01321 0.00503 0.00374 0.00766 0.01687 0.03105 1.10460 0.88443 0.23402 0.24882 0.14303 0.77692 0.54162 0.54322 0.37556 0.46961 0.14544 0.21708 0.28000 -0.77627 0.17413 0.06938 0.02357 0.00414 0.01165 0.00745 0.01874 0.01887 1.10445 0.88458 0.20086 0.24109 0.19156 0.75996 0.47688 0.53544 0.48136 0.40448 0.01918 0.18172 0.37108 0.28131 0.18840 0.18797 0.06056 0.00642 0.01098 0.01273 0.03051 0.02715 1.10436 0.88466 0.23407 0.23374 0.17536 0.75447 0.52810 0.52495 0.44876 0.43809 0.13961 0.26547 0.35478 0.23018 0.13513 0.21607 0.00624 0.00404 0.01080 0.00464 0.02049 0.01636 1.10453 0.88480 0.23084 0.23535 0.15707 0.76790 0.53361 0.53589 0.40915 0.41140 0.21688 0.20796 0.33101 -0.31555 0.04656 -0.36740 -0.02575 0.00429 0.01220 0.00983 0.02384 0.02356 1.10442 0.88468 0.23664 0.23359 0.16715 0.75789 0.53167 0.52745 0.43138 0.46898 0.23450 0.16303 0.34767 0.27698 0.08900 -0.02779 0.00556 0.00396 0.00586 0.00772 0.01851 0.02017 1.10444 0.88466 0.23622 0.23673 0.16326 0.76010 0.53493 0.53254 0.42268 0.45504 0.12483 0.23396 0.33195 0.13301 -0.10163 0.13475 0.03072 0.00383 0.01121 0.00455 0.02186 0.01734 1.10431 0.88473 0.23430 0.23295 0.17969 0.75699 0.52740 0.52842 0.46702 0.38130 0.16954 0.20344 0.37083 -0.23366 -0.12712 -0.11919 -0.04183 0.00486 0.01108 0.01050 0.03030 0.01839 0.26938 0.48435 0.02675 -0.02881 0.00426 0.01550 0.00599 0.27074 0.48495 0.00617 -0.04262 0.01245 0.00676 0.00539 0.26951 0.48771 0.00287 -0.03970 0.00417 0.01540 0.00547 1.09544 0.89588 0.25575 0.26390 0.26257 0.86121 0.60302 0.61658 0.61199 0.70419 0.38671 0.40875 0.42491 -0.34636 -0.08192 -0.10209 -0.05287 0.00825 0.00633 0.00764 0.00802 0.00837 0.26698 0.47858 -0.01664 -0.10243 0.00581 0.01465 0.00457 1.13275 0.85404 0.20932 0.22203 0.02868 0.67170 0.41641 0.43463 0.07843 0.48618 0.08338 0.29825 0.04351 0.13943 -0.01333 0.03855 0.00246 0.00584 0.01115 0.00083 0.01912 0.01571 1.10441 0.88482 0.23447 0.20084 0.19886 0.74264 0.55093 0.49079 0.48326 0.53714 0.35277 0.21927 0.23446 0.10705 0.00577 0.00777 -0.00948 0.01220 0.00443 0.01730 0.00937 0.01140 0.26915 0.47067 -0.01009 -0.01602 0.00477 0.00494 0.01196 0.26990 0.46152 0.02387 0.01670 0.01365 0.00483 0.00388 0.27021 0.46823 0.02147 0.01621 0.00795 0.01024 0.00389 1.10422 0.88502 0.20850 0.21894 0.22152 0.73138 0.50959 0.51983 0.52818 0.49846 0.22325 0.30555 0.35828 0.14353 0.02058 0.01051 0.00660 0.00867 0.01166 0.00325 0.01128 0.00818 0.27061 0.48310 0.04390 -0.00605 0.00443 0.01333 0.00516 0.26731 0.47620 0.00932 -0.00247 0.00668 0.00511 0.01123 0.26884 0.47539 0.03583 0.00839 0.00824 0.00536 0.00935 0.26208 0.55557 0.16046 -0.02074 0.00496 0.00878 0.00079 0.26142 0.55379 0.14478 -0.00556 0.00496 0.00892 0.00064 0.26287 0.36977 -0.06101 -0.05688 0.00756 0.00944 0.01935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C H H H N H B C H H H C H H H H H H -0.196649 0.484002 -0.658671 -0.730361 0.562020 -0.489021 -0.276972 0.405749 0.222578 0.256146 0.254565 0.153724 0.348492 -0.179050 -0.400463 0.264623 0.205657 0.201800 -0.536979 0.185529 0.226632 0.188601 0.028106 0.031043 0.448901 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.506205 -0.491755 -0.478318 -0.420484 -0.389736 -0.101674 -0.035274 -0.010557 -0.006676 0.007623 1.402790 0.929552 1.082372 1.171590 1.191997 1.091278 1.150295 0.667302 0.756033 0.227611 4.661394074096D+02 1.5700 -2.2111 0.2600 2.7242 -46.1693 -50.5219 -68.8897 -3.8360 -0.2637 -1.0271 9.0244 4.6717 -13.6961 -3.8360 -0.2637 -1.0271 -36.8440 -3.4673 -1.1129 5.8995 -10.5143 -0.7974 9.0556 -9.9177 -4.3714 3.3182 -2038.1381 -557.7377 -125.0162 -47.2202 1.7476 -42.2404 -16.6476 10.9193 -12.4524 -427.6245 -382.0390 -136.2162 -5.8512 -0.0466 -17.8194 0 -468.2335246 4.586E-9 1.648E-5 6.7093882,3.473328,-10.1827162,-2.8519832,-0.1960901,-0.7636503 C01 [X(C10H13B1N1)] 0.7446646 -0.8725093 0.0981454 -0.000011673 0.000015291 -0.000007011 0.000019673 -0.000004827 -0.000019784 0.000020172 0.000026251 0.000003731 -0.000041881 0.000012380 0.000035172 0.000026683 -0.000041823 0.000006662 -0.000002655 0.000009945 -0.000009450 -0.000010345 0.000003132 -0.000006718 -0.000009220 -0.000015272 -0.000029834 0.000000883 0.000000124 0.000023790 0.000003760 -0.000008985 -0.000006017 -0.000009442 -0.000005009 -0.000033048 -0.000013914 -0.000006086 0.000015395 -0.000010706 0.000004988 -0.000031407 -0.000001527 0.000023468 -0.000037171 0.000005019 -0.000006546 0.000006622 -0.000003396 -0.000014229 0.000007198 0.000003566 -0.000007971 0.000013172 0.000004660 -0.000006230 0.000018502 -0.000005656 0.000004230 0.000013035 0.000007327 -0.000017081 0.000038678 0.000020986 0.000005382 0.000012622 -0.000011497 -0.000008888 0.000012387 0.000002939 0.000011160 -0.000001447 0.000009247 0.000009155 -0.000025647 0.000006995 0.000017441 0.000000566 144.92469999999997 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:25nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s12;/rC:2.2261,.4281,.1378;1.4127,1.496,-.0148;-.0257,-.2786,.1465;-1.1925,-1.0048,.2056;-2.3931,-.2949,.094;-2.3592,1.0989,-.0722;-1.1709,1.8093,-.1262;.0221,1.0998,-.0149;-1.1996,-2.0805,.3382;-3.2987,1.6332,-.1591;-1.1692,2.8849,-.2515;1.3482,-.7917,.2302;1.7754,2.5102,-.1127;3.7446,.3627,.2628;1.6643,-1.8205,-.8152;1.5001,-1.363,-1.7882;2.7023,-2.1219,-.6978;1.0045,-2.6743,-.6762;-3.7109,-1.0119,.1679;-3.5866,-2.0916,.0794;-4.1997,-.8038,1.1239;-4.382,-.6733,-.6238;4.3029,-.674,.4432;4.3433,1.3856,.184;1.4972,-1.2151,1.1501; Gaussian 16 GINC-IRENE4173 PENASFRA h_indole_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:25nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s12;/rC:2.2261,.4281,.1378;1.4127,1.496,-.0148;-.0257,-.2786,.1465;-1.1925,-1.0048,.2056;-2.3931,-.2949,.094;-2.3592,1.0989,-.0722;-1.1709,1.8093,-.1262;.0221,1.0998,-.0149;-1.1996,-2.0805,.3382;-3.2987,1.6332,-.1591;-1.1692,2.8849,-.2515;1.3482,-.7917,.2302;1.7754,2.5102,-.1127;3.7446,.3627,.2628;1.6643,-1.8205,-.8152;1.5001,-1.363,-1.7882;2.7023,-2.1219,-.6978;1.0045,-2.6743,-.6762;-3.7109,-1.0119,.1679;-3.5866,-2.0916,.0794;-4.1997,-.8038,1.1239;-4.382,-.6733,-.6238;4.3029,-.674,.4432;4.3433,1.3856,.184;1.4972,-1.2151,1.1501; h_indole_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 25 23 24 16 17 18 20 21 22 1.3511 1.5057 1.525 1.4459 1.0816 1.3755 1.3886 1.469 1.3992 1.0839 1.4041 1.502 1.3855 1.0843 1.3924 1.0829 1.5004 1.0235 1.1912 1.1879 1.0877 1.0872 1.0879 1.0904 1.0937 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 25 15 25 25 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 107.2278 129.9918 122.7368 111.2546 123.3311 125.4117 123.9358 127.333 108.7303 117.1646 122.3295 120.5049 119.4923 120.4445 120.0589 122.2967 118.5339 119.1693 118.0618 121.0052 120.9331 107.7637 133.1844 119.0484 105.0029 112.9489 107.786 113.3783 109.3786 108.1706 121.0909 117.3538 121.5525 107.6418 108.4201 108.7451 110.926 110.6647 110.3494 111.635 110.1388 110.8285 108.0806 108.5583 107.463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 8 13 8 13 3 15 25 3 15 25 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 25 1 15 25 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 0.8435 -179.7241 -176.7581 2.6743 -1.3673 122.6602 -117.9017 176.4483 -59.5241 59.9139 177.1807 -2.2264 -0.0957 -179.5028 0.0499 179.3377 -179.3683 -0.0805 0.0309 -179.6274 -179.5832 0.7586 179.3733 -0.0326 -0.9507 179.6434 -178.9251 57.3209 -63.4892 1.413 -122.341 116.8489 0.0981 -179.1483 179.763 0.5166 -0.2339 179.8744 179.0155 -0.8763 -13.1258 106.945 -134.272 167.6321 -72.2971 46.4859 0.2295 -179.7793 -179.8794 0.1118 -179.3198 -0.0956 0.6891 179.9132 -60.9662 59.0962 179.1012 58.3285 178.3909 -61.6041 179.818 -60.1196 59.8853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00387 0.00531 0.01067 0.01241 0.01564 0.01633 0.01808 0.01952 0.02090 0.02195 0.02366 0.02617 0.03117 0.03206 0.04339 0.04753 0.04827 0.04961 0.05183 0.05608 0.05794 0.06058 0.07929 0.08265 0.10281 0.11045 0.11949 0.12256 0.12455 0.12627 0.13597 0.14459 0.14492 0.15351 0.17670 0.18077 0.18520 0.19124 0.19256 0.20021 0.21768 0.22621 0.24377 0.24973 0.25111 0.27765 0.29106 0.31110 0.32286 0.33436 0.34001 0.34231 0.34494 0.34932 0.35452 0.35558 0.35870 0.36171 0.36553 0.36659 0.37207 0.40343 0.43029 0.43307 0.45628 0.48150 0.52014 0.53293 Angle between quadratic step and forces= 65.33 degrees. 1 2 0.00019169 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.55315 2.84535 2.88182 2.73233 2.04391 2.59941 2.62409 2.77609 2.64418 2.04820 2.65337 2.83838 2.61831 2.04903 2.63134 2.04637 2.83534 1.93418 2.25110 2.24483 2.05549 2.05456 2.05582 2.06052 2.06670 2.06299 1.87148 2.26878 2.14216 1.94176 2.15253 2.18885 2.16309 2.22238 1.89770 2.04491 2.13505 2.10321 2.08553 2.10215 2.09542 2.13448 2.06881 2.07990 2.06057 2.11194 2.11068 1.88083 2.32451 2.07779 1.83265 1.97133 1.88122 1.97883 1.90902 1.88793 2.11344 2.04821 2.12149 1.87870 1.89229 1.89796 1.93602 1.93146 1.92596 1.94840 1.92229 1.93432 1.88636 1.89470 1.87558 0.01472 -3.13678 -3.08501 0.04668 -0.02386 2.14083 -2.05777 3.07960 -1.03889 1.04569 3.09239 -0.03886 -0.00167 -3.13291 0.00087 3.13003 -3.13057 -0.00141 0.00054 -3.13509 -3.13432 0.01324 3.13066 -0.00057 -0.01659 3.13537 -3.12283 1.00044 -1.10810 0.02466 -2.13525 2.03940 0.00171 -3.12673 3.13746 0.00902 -0.00408 3.13940 3.12441 -0.01529 -0.22909 1.86654 -2.34349 2.92573 -1.26182 0.81133 0.00401 -3.13774 -3.13949 0.00195 -3.12972 -0.00167 0.01203 3.14008 -1.06406 1.03142 3.12591 1.01802 3.11351 -1.07520 3.13842 -1.04929 1.04520 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00003 0.00004 0.00000 0.00007 -0.00004 -0.00001 -0.00010 0.00001 0.00006 -0.00000 -0.00003 -0.00002 0.00003 -0.00000 0.00005 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00003 -0.00000 0.00005 -0.00004 -0.00000 0.00006 -0.00006 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00005 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00010 0.00003 -0.00002 0.00007 0.00004 -0.00012 0.00020 -0.00008 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00016 0.00008 -0.00005 0.00010 0.00003 0.00002 -0.00001 -0.00019 -0.00022 -0.00012 -0.00022 -0.00021 0.00007 -0.00003 -0.00002 -0.00003 0.00015 -0.00026 -0.00008 0.00010 -0.00006 0.00013 -0.00003 0.00017 -0.00008 0.00027 0.00002 -0.00009 0.00004 -0.00018 -0.00005 0.00010 0.00024 0.00016 0.00018 0.00033 0.00025 -0.00025 -0.00012 -0.00000 0.00013 0.00014 0.00017 0.00001 0.00004 0.00003 -0.00014 -0.00016 0.00016 -0.00001 -0.00003 0.00008 -0.00006 0.00004 -0.00010 0.00001 -0.00016 0.00015 -0.00002 0.00042 0.00043 0.00044 0.00031 0.00032 0.00033 0.00042 0.00043 0.00043 -0.00003 0.00006 0.00003 0.00004 0.00000 0.00007 -0.00004 -0.00001 -0.00010 0.00001 0.00006 -0.00000 -0.00003 -0.00002 0.00003 -0.00000 0.00005 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00003 -0.00000 0.00005 -0.00004 -0.00000 0.00006 -0.00006 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00005 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00010 0.00003 -0.00002 0.00007 0.00004 -0.00012 0.00020 -0.00008 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00016 0.00008 -0.00005 0.00010 0.00003 0.00002 -0.00001 -0.00019 -0.00022 -0.00012 -0.00022 -0.00021 0.00007 -0.00003 -0.00002 -0.00003 0.00015 -0.00026 -0.00008 0.00010 -0.00006 0.00013 -0.00003 0.00017 -0.00008 0.00027 0.00002 -0.00009 0.00004 -0.00018 -0.00005 0.00010 0.00024 0.00016 0.00018 0.00033 0.00025 -0.00025 -0.00012 -0.00000 0.00013 0.00014 0.00017 0.00001 0.00004 0.00003 -0.00014 -0.00016 0.00016 -0.00001 -0.00003 0.00008 -0.00006 0.00004 -0.00010 0.00001 -0.00016 0.00015 -0.00002 0.00042 0.00043 0.00044 0.00031 0.00032 0.00033 0.00042 0.00043 0.00043 2.55312 2.84541 2.88185 2.73237 2.04391 2.59948 2.62405 2.77608 2.64407 2.04821 2.65342 2.83837 2.61828 2.04901 2.63137 2.04637 2.83539 1.93416 2.25112 2.24484 2.05550 2.05457 2.05582 2.06055 2.06667 2.06301 1.87147 2.26883 2.14212 1.94176 2.15260 2.18879 2.16308 2.22237 1.89772 2.04492 2.13505 2.10321 2.08553 2.10220 2.09538 2.13449 2.06881 2.07988 2.06055 2.11192 2.11071 1.88083 2.32450 2.07779 1.83263 1.97123 1.88125 1.97880 1.90909 1.88797 2.11332 2.04841 2.12141 1.87867 1.89231 1.89799 1.93604 1.93146 1.92594 1.94840 1.92212 1.93440 1.88631 1.89480 1.87562 0.01474 -3.13679 -3.08520 0.04646 -0.02398 2.14061 -2.05799 3.07967 -1.03892 1.04567 3.09236 -0.03870 -0.00193 -3.13300 0.00097 3.12998 -3.13044 -0.00143 0.00071 -3.13517 -3.13404 0.01326 3.13056 -0.00053 -0.01677 3.13532 -3.12274 1.00068 -1.10794 0.02485 -2.13492 2.03965 0.00146 -3.12685 3.13745 0.00914 -0.00394 3.13957 3.12442 -0.01525 -0.22906 1.86640 -2.34364 2.92589 -1.26183 0.81131 0.00408 -3.13780 -3.13945 0.00185 -3.12971 -0.00183 0.01217 3.14005 -1.06364 1.03185 3.12634 1.01834 3.11383 -1.07487 3.13884 -1.04886 1.04563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.000925 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.507966e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 25 23 24 16 17 18 20 21 22 1.3511 1.5057 1.525 1.4459 1.0816 1.3755 1.3886 1.469 1.3992 1.0839 1.4041 1.502 1.3855 1.0843 1.3924 1.0829 1.5004 1.0235 1.1912 1.1879 1.0877 1.0872 1.0879 1.0904 1.0937 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 25 15 25 25 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 107.2278 129.9918 122.7368 111.2546 123.3311 125.4117 123.9358 127.333 108.7303 117.1646 122.3295 120.5049 119.4923 120.4445 120.0589 122.2967 118.5339 119.1693 118.0618 121.0052 120.9331 107.7637 133.1844 119.0484 105.0029 112.9489 107.786 113.3783 109.3786 108.1706 121.0909 117.3538 121.5525 107.6418 108.4201 108.7451 110.926 110.6647 110.3494 111.635 110.1388 110.8285 108.0806 108.5583 107.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 8 13 8 13 3 15 25 3 15 25 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 25 1 15 25 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 0.8435 -179.7241 -176.7581 2.6743 -1.3673 122.6602 -117.9017 176.4483 -59.5241 59.9139 177.1807 -2.2264 -0.0957 -179.5028 0.0499 179.3377 -179.3683 -0.0805 0.0309 -179.6274 -179.5832 0.7586 179.3733 -0.0326 -0.9507 179.6434 -178.9251 57.3209 -63.4892 1.413 -122.341 116.8489 0.0981 -179.1483 179.763 0.5166 -0.2339 179.8744 179.0155 -0.8763 -13.1258 106.945 -134.272 167.6321 -72.2971 46.4859 0.2295 -179.7793 -179.8794 0.1118 -179.3198 -0.0956 0.6891 179.9132 -60.9662 59.0962 179.1012 58.3285 178.3909 -61.6041 179.818 -60.1196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.351068 0.000000 2.360168 2.289965 0.000000 3.707368 3.617864 1.375548 0.000000 4.675694 4.207490 2.368007 1.399238 0.000000 4.638893 3.793127 2.718494 2.421531 1.404102 0.000000 3.676547 2.604827 2.396837 2.833649 2.443393 1.385549 0.000000 2.309179 1.445888 1.388610 2.439887 2.791123 2.381981 1.392446 0.000000 4.250719 4.442891 2.159057 1.083863 2.161550 3.409026 3.917501 3.425105 0.000000 5.662545 4.715584 3.802694 3.395289 2.145161 1.084301 2.135398 3.366467 4.294734 0.000000 4.209012 2.941282 3.387254 3.916528 3.424732 2.153640 1.082894 2.159112 5.000377 2.471915 0.000000 1.505692 2.301628 1.469044 2.549738 3.776629 4.172612 3.638395 2.323021 2.857269 5.256003 4.481832 0.000000 2.145024 1.081591 3.329931 4.611346 5.028695 4.368996 3.028488 2.252283 5.488899 5.149548 2.971554 3.347013 0.000000 1.524993 2.607546 3.826238 5.123256 6.175133 6.157140 5.138639 3.804917 5.515389 7.169402 5.547195 2.660105 2.937796 0.000000 2.505995 3.420956 2.481631 3.141377 4.429024 5.026241 4.657046 3.444639 3.098280 6.081903 5.521522 1.500396 4.388739 3.202532 0.000000 2.728439 3.365441 2.692097 3.369533 4.454321 4.888762 4.467639 3.375619 3.510686 5.887283 5.247028 2.103219 4.229033 3.496026 1.087719 0.000000 2.725294 3.901074 3.398936 4.151284 5.470626 6.031850 5.548151 4.246068 4.037276 7.099475 6.344707 2.112853 4.760009 2.860472 1.087226 1.791633 0.000000 3.432131 4.242024 2.734489 2.896751 4.218754 5.090736 5.013653 3.955502 2.497856 6.110536 5.984101 2.117498 5.271670 4.196786 1.087895 1.789367 1.785551 0.000000 6.109211 5.707302 3.757440 2.518675 1.502004 2.517983 3.807556 4.292762 2.734453 2.696911 4.671347 5.064257 6.525562 7.581700 5.523776 5.577123 6.565806 5.070505 0.000000 6.335614 6.154011 3.996401 2.632281 2.156989 3.421786 4.592925 4.818354 2.401023 3.743459 5.542466 5.105385 7.068529 7.733258 5.333394 5.467516 6.336790 4.689151 1.090380 0.000000 6.616716 6.171197 4.318890 3.150693 2.140845 2.904858 4.191034 4.769038 3.353756 2.897669 4.968123 5.619422 6.943551 8.075472 6.259324 6.425015 7.258980 5.815639 1.093651 1.767821 0.000000 6.742396 6.217248 4.441361 3.312164 2.147991 2.745277 4.089274 4.786488 3.610096 2.590223 4.808492 5.794672 6.950458 8.240145 6.157054 6.035785 7.231187 5.746293 1.091685 1.771555 1.761936 0.000000 2.370827 3.643083 4.356760 5.510415 6.715793 6.913183 6.037628 4.656333 5.680328 7.966821 6.564472 2.964649 4.103255 1.191228 3.140094 3.648173 2.441333 4.016638 8.025572 8.024057 8.530730 8.750121 0.000000 2.324112 2.939468 4.675431 6.029885 6.943476 6.713533 5.539118 4.335228 6.539226 7.653741 5.729329 3.703165 2.819041 1.187911 4.295948 4.419069 3.971560 5.326410 8.403471 8.659419 8.869025 9.001233 2.076323 0.000000 2.063060 2.951930 2.050246 2.858397 4.134756 4.660470 4.230154 2.981888 2.946270 5.729483 5.087632 1.023524 3.943325 2.885740 2.063152 2.942014 2.385237 2.388947 5.303709 5.268701 5.711718 6.164734 2.943537 3.974632 0.000000 2.1367284 0.6590055 0.5226402 1 -468.233524595 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.67D-14 1.28D-09 XBig12= 1.09D+02 7.56D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.67D-14 1.28D-09 XBig12= 8.75D+00 4.97D-01. 75 vectors produced by pass 2 Test12= 1.67D-14 1.28D-09 XBig12= 1.92D-01 7.54D-02. 75 vectors produced by pass 3 Test12= 1.67D-14 1.28D-09 XBig12= 1.71D-03 3.93D-03. 75 vectors produced by pass 4 Test12= 1.67D-14 1.28D-09 XBig12= 1.48D-05 3.45D-04. 75 vectors produced by pass 5 Test12= 1.67D-14 1.28D-09 XBig12= 9.43D-08 2.73D-05. 74 vectors produced by pass 6 Test12= 1.67D-14 1.28D-09 XBig12= 5.51D-10 2.57D-06. 25 vectors produced by pass 7 Test12= 1.67D-14 1.28D-09 XBig12= 2.92D-12 1.55D-07. 3 vectors produced by pass 8 Test12= 1.67D-14 1.28D-09 XBig12= 1.53D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 552 with 78 vectors. Isotropic polarizability for W= 0.000000 157.76 Bohr**3. 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0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10459 0.88450 0.24068 0.18767 0.19288 0.75701 0.54922 0.44760 0.48083 0.51320 0.15543 0.10560 0.42913 0.19331 -0.08554 -0.03701 0.01321 0.00503 0.00374 0.00766 0.01687 0.03105 1.10460 0.88443 0.23402 0.24882 0.14303 0.77692 0.54162 0.54322 0.37556 0.46961 0.14544 0.21708 0.28000 -0.77627 0.17413 0.06938 0.02357 0.00414 0.01165 0.00745 0.01874 0.01887 1.10445 0.88458 0.20086 0.24109 0.19156 0.75996 0.47688 0.53544 0.48136 0.40448 0.01918 0.18172 0.37108 0.28131 0.18840 0.18797 0.06056 0.00642 0.01098 0.01273 0.03051 0.02715 1.10436 0.88466 0.23407 0.23374 0.17536 0.75447 0.52810 0.52495 0.44876 0.43809 0.13961 0.26547 0.35478 0.23018 0.13513 0.21607 0.00624 0.00404 0.01080 0.00464 0.02049 0.01636 1.10453 0.88480 0.23084 0.23535 0.15707 0.76790 0.53361 0.53589 0.40915 0.41140 0.21688 0.20796 0.33101 -0.31555 0.04656 -0.36740 -0.02575 0.00429 0.01220 0.00983 0.02384 0.02356 1.10442 0.88468 0.23664 0.23359 0.16715 0.75789 0.53167 0.52745 0.43138 0.46898 0.23450 0.16303 0.34767 0.27698 0.08900 -0.02779 0.00556 0.00396 0.00586 0.00772 0.01851 0.02017 1.10444 0.88466 0.23622 0.23673 0.16326 0.76010 0.53493 0.53254 0.42268 0.45504 0.12483 0.23396 0.33195 0.13301 -0.10163 0.13475 0.03072 0.00383 0.01121 0.00455 0.02186 0.01734 1.10431 0.88473 0.23430 0.23295 0.17969 0.75699 0.52740 0.52842 0.46702 0.38130 0.16954 0.20344 0.37083 -0.23366 -0.12712 -0.11919 -0.04183 0.00486 0.01108 0.01050 0.03030 0.01839 0.26938 0.48435 0.02675 -0.02881 0.00426 0.01550 0.00599 0.27074 0.48495 0.00617 -0.04262 0.01245 0.00676 0.00539 0.26951 0.48771 0.00287 -0.03970 0.00417 0.01540 0.00547 1.09544 0.89588 0.25575 0.26390 0.26257 0.86121 0.60302 0.61658 0.61199 0.70419 0.38671 0.40875 0.42491 -0.34636 -0.08192 -0.10209 -0.05287 0.00825 0.00633 0.00764 0.00802 0.00837 0.26698 0.47858 -0.01664 -0.10243 0.00581 0.01465 0.00457 1.13275 0.85404 0.20932 0.22203 0.02868 0.67170 0.41641 0.43463 0.07843 0.48618 0.08338 0.29825 0.04351 0.13943 -0.01333 0.03855 0.00246 0.00584 0.01115 0.00083 0.01912 0.01571 1.10441 0.88482 0.23447 0.20084 0.19886 0.74264 0.55093 0.49079 0.48326 0.53714 0.35277 0.21927 0.23446 0.10705 0.00577 0.00777 -0.00948 0.01220 0.00443 0.01730 0.00937 0.01140 0.26915 0.47067 -0.01009 -0.01602 0.00477 0.00494 0.01196 0.26990 0.46152 0.02387 0.01670 0.01365 0.00483 0.00388 0.27021 0.46823 0.02147 0.01621 0.00795 0.01024 0.00389 1.10422 0.88502 0.20850 0.21894 0.22152 0.73138 0.50959 0.51983 0.52818 0.49846 0.22325 0.30555 0.35828 0.14353 0.02058 0.01051 0.00660 0.00867 0.01166 0.00325 0.01128 0.00818 0.27061 0.48310 0.04390 -0.00605 0.00443 0.01333 0.00516 0.26731 0.47620 0.00932 -0.00247 0.00668 0.00511 0.01123 0.26884 0.47539 0.03583 0.00839 0.00824 0.00536 0.00935 0.26208 0.55557 0.16046 -0.02074 0.00496 0.00878 0.00079 0.26142 0.55379 0.14478 -0.00556 0.00496 0.00892 0.00064 0.26287 0.36977 -0.06101 -0.05688 0.00756 0.00944 0.01935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C H H H N H B C H H H C H H H H H H -0.196649 0.484002 -0.658671 -0.730361 0.562020 -0.489021 -0.276972 0.405749 0.222578 0.256146 0.254565 0.153724 0.348492 -0.179050 -0.400463 0.264623 0.205657 0.201800 -0.536979 0.185529 0.226632 0.188601 0.028106 0.031043 0.448901 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 C C C C C C C C N B C C -0.196649 0.832494 -0.658671 -0.507783 0.562020 -0.232875 -0.022406 0.405749 0.602625 -0.119902 0.271616 0.063782 1.00000 238.241 -0.209 149.084 2.539 -4.013 85.944 194.119 -3.222 153.361 2.890 -6.489 94.927 -15.8334 0.0002 0.0003 0.0005 26.2827 32.3137 80.6741 123.2359 149.0510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.0874 122.5801 148.2424 182.2970 224.5496 245.9406 288.1971 315.8740 335.9310 370.0471 420.0890 436.0489 451.1620 489.7683 569.2759 601.6572 612.4015 667.9164 742.7244 769.0349 797.6433 853.2115 857.4146 867.5076 944.5192 947.2120 951.1679 992.1560 1014.5710 1027.9317 1051.0318 1069.0737 1119.0248 1142.7748 1162.0026 1168.7756 1199.2458 1213.5999 1258.0156 1274.7388 1308.8053 1313.2697 1343.4529 1386.0054 1408.1501 1421.2442 1464.6208 1478.1684 1491.5878 1494.0769 1507.0675 1532.3664 1553.4654 1622.5197 1671.3995 1695.4896 2603.2373 2699.7994 3057.4340 3096.6371 3127.8634 3152.5413 3199.9726 3202.8134 3208.8624 3216.0562 3223.8076 3253.2820 3475.8098 1.4636 1.8161 3.1492 2.4707 2.7460 1.8871 2.3252 1.6417 2.0395 2.2260 1.7014 5.0155 2.7104 3.0142 4.6280 3.1503 4.1283 4.4692 4.4352 4.2041 2.5649 1.2952 3.6089 1.9388 1.3238 3.0500 1.4169 1.4546 1.3549 1.5105 3.3805 1.5955 1.9095 2.4632 1.4001 1.3150 1.4604 1.3291 1.7995 2.6487 1.4140 5.0040 1.4249 3.6950 1.2400 1.2606 1.8653 1.1345 1.0535 1.0589 1.4343 1.1218 2.6802 7.4880 6.6464 7.1632 1.0564 1.1286 1.0376 1.0305 1.1000 1.1037 1.0908 1.1086 1.1092 1.0932 1.0961 1.0987 1.0746 0.0050 0.0161 0.0408 0.0484 0.0816 0.0673 0.1138 0.0965 0.1356 0.1796 0.1769 0.5619 0.3251 0.4260 0.8837 0.6719 0.9122 1.1747 1.4415 1.4649 0.9615 0.5555 1.5632 0.8597 0.6958 1.6123 0.7552 0.8437 0.8217 0.9404 2.2002 1.0744 1.4088 1.8953 1.1138 1.0584 1.2374 1.1534 1.6780 2.5359 1.4271 5.0849 1.5152 4.1821 1.4486 1.5003 2.3575 1.4605 1.3810 1.3927 1.9194 1.5520 3.8109 11.6144 10.9395 12.1324 4.2180 4.8466 5.7148 5.8223 6.3409 6.4631 6.5808 6.7004 6.7292 6.6621 6.7116 6.8512 7.6494 0.3280 1.2739 0.6888 2.3401 2.4266 1.0852 1.3380 1.7947 0.3144 3.2369 0.6785 11.8419 5.8649 6.5302 6.6114 7.5502 16.3050 9.1914 2.6471 10.7351 15.4067 25.3767 0.3577 4.6765 47.4070 11.5962 11.4925 24.7815 1.2719 5.4186 19.2311 20.2662 60.1503 66.2292 30.4803 6.3064 0.3192 68.2769 95.9998 23.4171 16.6025 54.2853 18.4915 9.9447 23.5172 2.6596 21.0377 6.4653 14.4568 7.0336 19.5010 18.4523 5.6125 412.4656 219.7960 56.0882 194.2983 93.8424 8.0872 3.5490 7.0240 10.7041 2.9439 0.8183 0.3580 0.3613 1.3961 1.9575 104.5453 -0.00 -0.00 0.03 0.00 -0.00 0.01 -0.00 -0.01 -0.05 -0.00 -0.00 -0.05 -0.00 0.00 -0.02 -0.00 -0.00 -0.04 0.00 -0.00 -0.05 -0.00 -0.00 -0.04 -0.01 -0.00 -0.05 0.00 0.00 -0.03 0.00 -0.00 -0.06 -0.01 -0.01 -0.02 0.00 -0.00 0.03 -0.01 -0.00 0.10 0.02 0.02 -0.04 0.07 0.05 -0.03 0.01 -0.01 0.00 -0.00 0.03 -0.09 0.00 0.01 0.13 -0.05 0.04 -0.30 0.34 -0.35 0.38 -0.27 0.32 0.49 -0.02 -0.01 0.12 -0.01 -0.00 0.15 -0.03 -0.03 -0.03 -0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.06 0.00 -0.01 -0.07 0.01 -0.00 0.05 -0.00 -0.01 0.02 -0.00 -0.01 -0.08 -0.00 -0.01 -0.05 0.01 -0.01 0.00 -0.01 -0.01 0.18 0.01 0.06 -0.11 0.09 0.15 -0.09 -0.01 -0.01 -0.08 -0.05 0.08 -0.22 -0.01 0.01 0.10 0.02 -0.02 0.56 -0.20 0.41 -0.09 0.15 -0.32 -0.18 -0.06 -0.03 0.23 0.01 -0.02 0.25 -0.01 -0.06 -0.07 -0.01 0.01 -0.12 -0.01 0.01 -0.14 -0.00 -0.00 -0.13 -0.01 -0.00 -0.12 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