Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 21-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 37 37 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 370.29959999999977 -1 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;8;9;10;11;12;3;4;5;6;7;1;2;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9139,5.3031,3.1543;5.7981,.4055,-1.0366;1.3288,1.1815,4.3221;3.1327,1.5878,6.9122;.5594,2.7822,-.1324;2.1331,3.1918,8.0656;.1168,-.0646,-.0077;2.6861,3.1072,4.6133;1.7719,2.8243,1.7133;1.371,.0614,-.2482;4.2326,2.2066,-.2828;6.4753,3.0468,-.5858;3.4033,3.5792,3.4864;2.7368,2.4138,2.6869;2.1292,2.0777,3.9725;2.5429,3.6416,5.8266;2.2666,5.8873,4.7637;2.3566,4.9771,5.9006;1.4863,2.246,.5165;2.5827,2.8259,6.9548;2.086,1.1108,-.0224;3.4471,1.0857,-.343;4.1374,-.0731,-.7518;5.54,2.0843,-.6042;-.3441,-1.3773,-.3463;1.2096,3.6427,1.8982;7.4545,2.7994,-.5789;6.1998,4.0185,-.5789;4.4921,3.529,3.4892;3.2578,1.701,2.0477;2.8842,6.7089,5.1265;1.1851,6.006,4.6983;2.275,5.3373,6.9261;3.5828,-1.0088,-.8227;-.5416,-1.9397,.5663;-1.2605,-1.3009,-.9315;.4189,-1.8906,-.9315; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 22 23 25 25 25 13 17 23 24 15 20 19 20 10 25 13 15 16 14 19 26 21 22 24 24 27 28 14 29 15 30 18 20 18 31 32 33 21 22 23 34 35 36 37 1.8225 1.8304 1.7517 1.7527 1.2515 1.3554 1.2521 1.2529 1.2832 1.4318 1.4167 1.3343 1.3335 1.4309 1.3596 1.01 1.2897 1.3701 1.3519 1.3422 1.01 1.01 1.5625 1.09 1.4611 1.09 1.3505 1.3928 1.4591 1.09 1.09 1.09 1.3923 1.3985 1.4094 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 23 10 13 13 15 14 14 19 7 22 24 24 27 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 31 16 16 17 5 5 9 4 4 6 10 10 19 11 11 21 2 2 22 2 2 11 7 7 7 35 35 36 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 24 25 15 16 16 19 26 26 21 24 27 28 28 8 14 29 14 29 29 13 15 30 15 30 30 8 14 14 18 20 20 18 31 32 31 32 32 17 33 33 9 21 21 6 16 16 19 22 22 21 23 23 22 34 34 11 12 12 35 36 37 36 37 37 103.6868 94.7047 111.1209 94.9531 130.1302 134.5362 128.2117 118.9073 112.881 126.0847 118.0369 120.0001 119.9997 120.0002 108.9155 119.8476 108.1978 86.707 119.2309 113.1407 114.9503 112.595 96.3714 84.1864 125.7279 124.3505 133.2558 132.5713 94.1033 117.451 119.9501 122.5982 117.6595 109.4431 109.4429 100.1332 100.133 119.9997 125.6383 112.8746 121.4871 115.4375 117.8672 126.6588 116.1203 121.4062 122.4674 119.4926 118.999 121.5029 122.2225 113.8639 123.9135 106.6703 134.9395 118.3902 106.7206 125.992 127.2831 109.4713 109.4711 109.4716 109.471 109.4714 109.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 17 17 17 13 13 13 24 24 23 23 25 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 26 26 26 14 14 26 26 7 7 24 24 22 22 27 27 28 28 1 1 1 8 8 8 29 29 29 9 9 13 13 30 30 8 8 20 20 8 8 18 18 1 1 31 31 32 32 5 5 9 9 10 10 19 19 11 11 21 21 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 13 13 13 17 17 17 23 23 24 24 10 25 25 25 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 21 21 22 22 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 8 14 29 18 31 32 22 34 11 12 21 35 36 37 1 14 29 1 14 29 3 14 3 14 18 20 18 20 13 15 30 13 15 30 5 21 5 21 19 22 21 23 2 12 2 11 2 11 9 15 30 9 15 30 9 15 30 3 8 3 8 3 8 17 33 17 33 4 6 4 6 16 33 16 33 16 33 10 22 10 22 11 23 11 23 2 34 2 34 22.5666 119.8412 -108.4317 4.0819 117.3892 -109.225 0.4074 -179.5931 -0.5607 178.7268 -178.302 107.5019 -132.4985 -12.4986 122.1987 1.7172 -113.047 -51.4212 -171.9026 73.3332 -178.9946 -1.8382 -5.8403 171.3161 40.8548 -139.4298 -130.2102 49.5052 146.8353 -119.0007 12.4085 -33.1655 60.9985 -167.5923 177.7173 -0.025 -2.282 179.9757 -0.8613 179.9816 179.6424 -0.3067 0.5926 -178.6828 -17.1545 161.9878 162.8446 -18.0131 0.7162 -111.5298 119.7571 110.6756 -1.5704 -130.2836 -128.8372 118.9168 -9.7963 64.2182 -112.9697 178.8568 1.6689 -51.2501 131.562 1.5178 -178.4815 -178.1895 1.8112 19.1974 -161.7315 -161.1024 17.9688 -18.3919 161.6073 -136.7802 43.219 99.9961 -80.0047 -60.1644 118.9709 117.5293 -63.3354 171.9927 -8.0634 -7.1468 172.7971 -0.1492 179.8512 179.9027 -0.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 37 1.00e+00 60 F Berny optimization. local minimum Step number 58 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00257 0.00277 0.00398 0.00616 0.00946 0.01248 0.01307 0.01510 0.01680 0.01857 0.01982 0.02058 0.02084 0.02184 0.02267 0.02342 0.02507 0.02770 0.02813 0.02851 0.03258 0.03964 0.04258 0.04370 0.04540 0.04992 0.05349 0.05787 0.06445 0.07533 0.07865 0.08377 0.09079 0.10256 0.10693 0.11435 0.11949 0.12730 0.13086 0.14161 0.15550 0.15924 0.15989 0.16022 0.16080 0.16148 0.16697 0.18561 0.21438 0.21604 0.22534 0.23140 0.23241 0.23838 0.23971 0.24394 0.24613 0.24956 0.25036 0.25053 0.25283 0.25465 0.26246 0.26851 0.27430 0.28719 0.29287 0.30277 0.31224 0.31952 0.34586 0.34737 0.34793 0.34811 0.34819 0.34820 0.34832 0.34871 0.34974 0.35016 0.36704 0.39272 0.40042 0.41409 0.42853 0.43105 0.44872 0.45977 0.46002 0.46384 0.46483 0.50681 0.52346 0.52615 0.53149 0.53677 0.54436 0.55387 0.58185 0.65814 0.78255 0.82084 0.82546 0.82979 -9.12113361e-13 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.47145 3.49618 3.28956 3.35565 2.28687 2.37272 2.31741 2.37562 2.63733 2.70513 2.76362 2.61612 2.66824 2.71006 2.57012 1.91550 2.43379 2.62153 2.46716 2.58106 1.90937 1.91255 2.95652 2.06399 2.93996 2.06070 2.54022 2.91723 2.84028 2.07201 2.06871 2.05245 2.88024 2.77473 2.58299 2.03928 2.06776 2.06131 2.06782 1.65542 1.54709 1.91022 1.65955 2.17794 2.35639 2.21731 2.06696 1.99891 1.94605 1.93363 2.05563 1.99574 1.99003 1.94879 2.02912 1.91517 1.53674 1.97662 2.03084 2.10243 2.02226 1.91591 1.47742 1.94673 1.96504 2.34886 2.33954 1.59256 2.07371 2.07170 2.13407 2.01253 1.89556 1.82931 1.93448 1.92282 1.86064 2.23389 2.01683 2.03241 2.14339 2.08352 2.05626 2.24893 2.01932 2.01452 2.15051 2.08566 2.04284 2.05356 2.03044 2.19905 1.91679 2.12032 2.24608 1.99683 2.11373 2.17084 1.93684 1.83822 1.93486 1.91811 1.91587 1.91870 0.94018 2.66666 -1.26624 -0.71904 1.46365 -2.83617 0.00212 -3.14066 -0.00366 -3.08380 -3.11470 1.06864 -3.13969 -1.06517 1.91635 -0.13560 -2.19441 -0.83911 -2.89106 1.33331 -2.93825 0.13632 -0.24948 2.82509 0.25041 -2.80094 -2.33185 0.89998 2.00430 -2.54240 -0.29271 -1.13723 0.59926 2.84895 3.12447 -0.02346 -0.01719 3.11806 -0.08099 -3.12164 3.12221 -0.00237 0.00404 3.08187 -0.47937 2.73004 -2.88827 0.32114 0.18506 -1.85618 2.46880 2.16188 0.12064 -1.83756 -2.11270 2.12924 0.17104 0.82958 -2.24560 2.94775 -0.12743 -1.39592 1.81208 0.04193 -3.08750 3.08989 -0.03954 0.20336 -2.96624 -2.84471 0.26887 0.31457 -2.83927 -1.84779 1.28155 2.38029 -0.77355 -1.68643 1.35653 1.46128 -1.77895 -2.89312 0.22964 0.34327 -2.81716 -0.00039 -3.14069 -3.12337 0.01952 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00000 0.00000 3.47145 3.49618 3.28956 3.35565 2.28687 2.37272 2.31741 2.37562 2.63733 2.70513 2.76362 2.61612 2.66824 2.71007 2.57012 1.91550 2.43379 2.62153 2.46716 2.58106 1.90937 1.91255 2.95652 2.06399 2.93996 2.06070 2.54022 2.91723 2.84028 2.07201 2.06871 2.05245 2.88024 2.77473 2.58299 2.03928 2.06776 2.06131 2.06782 1.65542 1.54709 1.91022 1.65955 2.17794 2.35639 2.21731 2.06696 1.99891 1.94605 1.93363 2.05563 1.99574 1.99003 1.94879 2.02912 1.91517 1.53674 1.97662 2.03084 2.10243 2.02226 1.91591 1.47742 1.94673 1.96504 2.34886 2.33954 1.59256 2.07371 2.07170 2.13407 2.01253 1.89556 1.82931 1.93448 1.92282 1.86064 2.23389 2.01683 2.03241 2.14339 2.08352 2.05627 2.24893 2.01932 2.01452 2.15052 2.08566 2.04284 2.05356 2.03044 2.19905 1.91679 2.12032 2.24608 1.99683 2.11373 2.17084 1.93684 1.83822 1.93486 1.91812 1.91587 1.91870 0.94018 2.66666 -1.26624 -0.71904 1.46365 -2.83617 0.00212 -3.14067 -0.00366 -3.08380 -3.11470 1.06864 -3.13969 -1.06517 1.91635 -0.13560 -2.19441 -0.83911 -2.89105 1.33332 -2.93825 0.13632 -0.24949 2.82509 0.25041 -2.80094 -2.33186 0.89998 2.00430 -2.54240 -0.29271 -1.13723 0.59926 2.84895 3.12447 -0.02347 -0.01719 3.11806 -0.08099 -3.12164 3.12222 -0.00237 0.00404 3.08187 -0.47937 2.73004 -2.88826 0.32115 0.18505 -1.85618 2.46880 2.16187 0.12063 -1.83757 -2.11271 2.12924 0.17104 0.82959 -2.24560 2.94775 -0.12743 -1.39592 1.81209 0.04193 -3.08751 3.08989 -0.03954 0.20337 -2.96623 -2.84470 0.26889 0.31458 -2.83927 -1.84779 1.28155 2.38030 -0.77355 -1.68645 1.35651 1.46126 -1.77897 -2.89309 0.22967 0.34331 -2.81712 -0.00039 -3.14068 -3.12337 0.01952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000177 0.000029 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.257799e-12 Optimization completed on the basis of negligible forces. -- 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 22 23 25 25 25 13 17 23 24 15 20 19 20 10 25 13 15 16 14 19 26 21 22 24 24 27 28 14 29 15 30 18 20 18 31 32 33 21 22 23 34 35 36 37 1.837 1.8501 1.7408 1.7757 1.2102 1.2556 1.2263 1.2571 1.3956 1.4315 1.4624 1.3844 1.412 1.4341 1.36 1.0136 1.2879 1.3873 1.3056 1.3658 1.0104 1.0121 1.5645 1.0922 1.5558 1.0905 1.3442 1.5437 1.503 1.0965 1.0947 1.0861 1.5242 1.4683 1.3669 1.0791 1.0942 1.0908 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 23 10 13 13 15 14 14 19 7 22 24 24 27 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 31 16 16 17 5 5 9 4 4 6 10 10 19 11 11 21 2 2 22 2 2 11 7 7 7 35 35 36 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 24 25 15 16 16 19 26 26 21 24 27 28 28 8 14 29 14 29 29 13 15 30 15 30 30 8 14 14 18 20 20 18 31 32 31 32 32 17 33 33 9 21 21 6 16 16 19 22 22 21 23 23 22 34 34 11 12 12 35 36 37 36 37 37 94.8484 88.6416 109.4473 95.0854 124.7867 135.0113 127.0427 118.4281 114.5292 111.5005 110.789 117.7792 114.3475 114.0204 111.6574 116.2599 109.7314 88.0489 113.252 116.3584 120.4603 115.8671 109.7736 84.6499 111.5392 112.5882 134.5797 134.0455 91.2472 118.815 118.6994 122.2734 115.3093 108.6077 104.8117 110.8376 110.1693 106.607 127.9923 115.5561 116.4483 122.807 119.3767 117.8153 128.8545 115.6987 115.4233 123.2154 119.4996 117.0464 117.6602 116.3355 125.9962 109.8237 121.4854 128.6909 114.4097 121.108 124.3801 110.9726 105.3223 110.8595 109.8999 109.7712 109.9332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 17 17 17 13 13 13 24 24 23 23 25 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 26 26 26 14 14 26 26 7 7 24 24 22 22 27 27 28 28 1 1 1 8 8 8 29 29 29 9 9 13 13 30 30 8 8 20 20 8 8 18 18 1 1 31 31 32 32 5 5 9 9 10 10 19 19 11 11 21 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 13 13 13 17 17 17 23 23 24 24 10 25 25 25 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 21 21 22 22 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 8 14 29 18 31 32 22 34 11 12 21 35 36 37 1 14 29 1 14 29 3 14 3 14 18 20 18 20 13 15 30 13 15 30 5 21 5 21 19 22 21 23 2 12 2 11 2 11 9 15 30 9 15 30 9 15 30 3 8 3 8 3 8 17 33 17 33 4 6 4 6 16 33 16 33 16 33 10 22 10 22 11 23 11 23 2 34 2 53.8684 152.7886 -72.5502 -41.1977 83.8609 -162.5006 0.1213 -179.9468 -0.2099 -176.6887 -178.4593 61.2283 -179.8911 -61.03 109.7985 -7.7693 -125.7307 -48.0776 -165.6454 76.3932 -168.3494 7.8106 -14.2944 161.8657 14.3475 -160.482 -133.6054 51.565 114.8378 -145.6685 -16.7708 -65.1584 34.3353 163.2331 179.0187 -1.3444 -0.985 178.6518 -4.6403 -178.8569 178.8897 -0.136 0.2314 176.5783 -27.4657 156.4199 -165.4855 18.4002 10.603 -106.3514 141.452 123.8664 6.912 -105.2846 -121.0489 121.9967 9.8001 47.5315 -128.6634 168.8936 -7.3012 -79.9803 103.8248 2.4022 -176.9009 177.0377 -2.2654 11.6515 -169.9532 -162.9899 15.4053 18.0237 -162.6785 -105.8705 73.4273 136.3808 -44.3213 -96.6252 77.7236 83.7251 -101.9261 -165.7636 13.1572 19.6678 -161.4113 -0.0224 -179.948 -178.9559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.29959999999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;8;9;10;11;12;3;4;5;6;7;1;2;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9139,5.3031,3.1543;5.7981,.4055,-1.0366;1.3288,1.1815,4.3221;3.1327,1.5878,6.9122;.5594,2.7822,-.1324;2.1331,3.1918,8.0656;.1168,-.0646,-.0077;2.6861,3.1072,4.6133;1.7719,2.8243,1.7133;1.371,.0614,-.2482;4.2326,2.2066,-.2828;6.4753,3.0468,-.5858;3.4033,3.5792,3.4864;2.7368,2.4138,2.6869;2.1292,2.0777,3.9725;2.5429,3.6416,5.8266;2.2666,5.8873,4.7637;2.3566,4.9771,5.9006;1.4863,2.246,.5165;2.5827,2.8259,6.9548;2.086,1.1108,-.0224;3.4471,1.0857,-.343;4.1374,-.0731,-.7518;5.54,2.0843,-.6042;-.3441,-1.3773,-.3463;1.2096,3.6427,1.8982;7.4545,2.7994,-.5789;6.1998,4.0185,-.5789;4.4921,3.529,3.4892;3.2578,1.701,2.0477;2.8842,6.7089,5.1265;1.1851,6.006,4.6983;2.275,5.3373,6.9261;3.5828,-1.0088,-.8227;-.5416,-1.9397,.5663;-1.2605,-1.3009,-.9315;.4189,-1.8906,-.9315; 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1.81533 1.82593 1.83388 1.83716 1.84818 1.86010 1.86461 1.87512 1.89036 1.89643 1.90151 1.90950 1.92359 1.93110 1.94230 1.94429 1.95091 1.95548 1.96550 1.98048 1.99192 2.00825 2.01143 2.02502 2.02753 2.03322 2.04239 2.04900 2.06516 2.06707 2.07579 2.08669 2.09742 2.10320 2.11348 2.12202 2.13400 2.14478 2.15270 2.16173 2.17586 2.18434 2.19558 2.20042 2.21299 2.22423 2.27430 2.28065 2.28741 2.30460 2.31099 2.34084 2.35513 2.36816 2.37729 2.40194 2.41445 2.42180 2.43271 2.43938 2.44801 2.45995 2.46895 2.48083 2.48165 2.49222 2.50210 2.50950 2.53316 2.54590 2.55697 2.57590 2.57774 2.58521 2.59475 2.60589 2.61368 2.62799 2.63564 2.65184 2.66067 2.67921 2.69568 2.70136 2.71534 2.72428 2.74371 2.74885 2.76170 2.76650 2.78215 2.81093 2.81435 2.83128 2.84224 2.85829 2.87298 2.89258 2.91794 2.93244 2.95177 2.96099 2.96422 2.98256 2.99095 3.01619 3.03378 3.08668 3.10779 3.11927 3.14604 3.19736 3.20341 3.25543 3.27158 3.30335 3.31005 3.32311 3.40494 3.42274 3.42670 3.44069 3.44436 3.48261 3.50798 3.51400 3.86258 3.88528 3.93765 3.94718 4.00294 4.03549 4.05748 4.08385 4.14034 4.15821 4.17578 4.18853 4.22608 4.28946 4.32511 4.40120 4.42185 4.43983 4.45491 4.51019 4.54677 4.61988 4.68558 4.70183 4.94415 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.054559 0.238178 -0.506763 -0.647614 -0.534714 -0.653101 -0.398674 -0.488317 -0.499239 -0.223811 -0.525914 -0.626719 -0.065612 -0.055292 0.568784 0.214662 -0.376501 -0.126259 0.580456 0.492286 0.154583 0.315611 -0.338786 0.285494 -0.064020 0.293078 0.308585 0.304336 0.163856 0.175774 0.163101 0.160948 0.112585 0.159568 0.124887 0.135375 0.124630 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7782 -13.0725 -29.8096 32.6683 -108.7220 -179.1407 -404.9297 14.9074 -14.8213 -74.6518 122.2088 51.7901 -173.9989 14.9074 -14.8213 -74.6518 -887.0843 -1152.8123 -2891.2036 -329.4058 -179.3640 -323.8418 -605.4996 -1046.4785 -531.7755 -19.4742 -7378.6428 -7969.0097 -27241.1566 -1757.3199 -1419.7990 -2727.0851 -4016.4795 -3070.3719 -8890.8434 -2154.5682 -3768.7320 -5415.8895 -1018.0466 -444.7086 -1567.0986 0 -1948.9535813 4.804E-9 2.398E-6 90.859259,38.5046397,-129.3638987,11.0833162,-11.019266,-55.5017805 C01 [X(C13H12N5O5S2)] 6.1257404 -0.686746 -7.7267805 -0.000001203 0.000000598 -0.000001147 0.000004127 -0.000002110 0.000004463 -0.000002087 0.000000968 -0.000002937 -0.000005198 0.000003022 -0.000001486 0.000003223 -0.000002190 -0.000002134 -0.000006584 0.000003769 -0.000002457 0.000002095 -0.000001293 -0.000000540 -0.000002756 0.000001565 -0.000001035 0.000000751 -0.000000630 -0.000001856 0.000002533 -0.000001476 0.000000891 0.000002748 -0.000001534 0.000001587 0.000003154 -0.000001654 0.000002875 -0.000001458 0.000000934 -0.000000234 -0.000000468 0.000000125 -0.000000729 -0.000001821 0.000000984 -0.000001869 -0.000004112 0.000002354 -0.000001524 -0.000003052 0.000001804 -0.000000940 -0.000004242 0.000002465 -0.000001389 0.000002238 -0.000001475 -0.000001348 -0.000005397 0.000003153 -0.000001835 0.000002505 -0.000001514 0.000000495 0.000003000 -0.000001649 0.000001850 0.000003838 -0.000002027 0.000003292 0.000003270 -0.000001656 0.000002839 0.000002039 -0.000001261 -0.000000056 0.000000607 -0.000000643 -0.000002953 0.000003169 -0.000001561 0.000004013 0.000002450 -0.000001328 0.000001998 -0.000001603 0.000001078 0.000001158 -0.000000164 0.000000138 0.000000235 -0.000003203 0.000001987 0.000000348 -0.000003215 0.000001781 -0.000001820 -0.000005355 0.000003115 -0.000001632 0.000004121 -0.000002163 0.000003813 0.000001271 -0.000000689 0.000000942 0.000001654 -0.000001120 -0.000001222 0.000003122 -0.000001871 0.000000344 370.29959999999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;8;9;10;11;12;3;4;5;6;7;1;2;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1051,4.7447,2.9962;6.1043,1.1415,-1.5389;-.2104,2.0164,4.0769;.9858,1.8027,6.9724;.9662,2.8127,-.8562;1.3348,3.7751,8.033;.6522,-.1926,.4895;1.9877,2.8169,4.5872;1.3079,2.7299,1.3882;1.9738,-.1471,.0434;4.2623,2.5973,-.4158;6.2281,3.8099,-.9148;2.8861,2.9767,3.4444;1.8551,2.1685,2.5891;.9536,2.261,3.8537;2.0768,3.5502,5.7906;3.619,5.2736,4.693;2.8438,4.6537,5.8216;1.488,2.28,.1174;1.3879,2.9894,7.0531;2.3866,1.0659,-.0866;3.7493,1.3179,-.5719;4.5787,.3985,-1.1507;5.4845,2.6651,-.8698;.251,-1.557,.6527;.7193,3.5516,1.4643;7.2342,3.7176,-.9293;5.891,4.5504,-.3129;3.8624,2.5108,3.5949;2.2033,1.1532,2.3964;4.6931,5.0853,4.8079;3.4896,6.3606,4.6986;2.9161,5.147,6.7865;4.3873,-.6415,-1.3662;.8722,-2.0613,1.3991;-.7829,-1.5141,.9979;.3047,-2.0954,-.2984; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.29959999999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;8;9;10;11;12;3;4;5;6;7;1;2;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1051,4.7447,2.9962;6.1043,1.1415,-1.5389;-.2104,2.0164,4.0769;.9858,1.8027,6.9724;.9662,2.8127,-.8562;1.3348,3.7751,8.033;.6522,-.1926,.4895;1.9877,2.8169,4.5872;1.3079,2.7299,1.3882;1.9738,-.1471,.0434;4.2623,2.5973,-.4158;6.2281,3.8099,-.9148;2.8861,2.9767,3.4444;1.8551,2.1685,2.5891;.9536,2.261,3.8537;2.0768,3.5502,5.7906;3.619,5.2736,4.693;2.8438,4.6537,5.8216;1.488,2.2801,.1174;1.3879,2.9894,7.0531;2.3866,1.0659,-.0866;3.7493,1.3179,-.5719;4.5787,.3985,-1.1507;5.4845,2.6651,-.8698;.251,-1.557,.6527;.7193,3.5516,1.4643;7.2342,3.7176,-.9293;5.891,4.5504,-.3129;3.8624,2.5108,3.5949;2.2033,1.1532,2.3963;4.6931,5.0853,4.8079;3.4896,6.3606,4.6986;2.9161,5.147,6.7865;4.3873,-.6415,-1.3662;.8722,-2.0613,1.3991;-.7829,-1.5141,.9979;.3047,-2.0954,-.2984; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 22 23 25 25 25 13 17 23 24 15 20 19 20 10 25 13 15 16 14 19 26 21 22 24 24 27 28 14 29 15 30 18 20 18 31 32 33 21 22 23 34 35 36 37 1.837 1.8501 1.7408 1.7757 1.2102 1.2556 1.2263 1.2571 1.3956 1.4315 1.4624 1.3844 1.412 1.4341 1.36 1.0136 1.2879 1.3873 1.3056 1.3658 1.0104 1.0121 1.5645 1.0922 1.5558 1.0905 1.3442 1.5437 1.503 1.0965 1.0947 1.0861 1.5242 1.4683 1.3669 1.0791 1.0942 1.0908 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 23 10 13 13 15 14 14 19 7 22 24 24 27 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 31 16 16 17 5 5 9 4 4 6 10 10 19 11 11 21 2 2 22 2 2 11 7 7 7 35 35 36 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 24 25 15 16 16 19 26 26 21 24 27 28 28 8 14 29 14 29 29 13 15 30 15 30 30 8 14 14 18 20 20 18 31 32 31 32 32 17 33 33 9 21 21 6 16 16 19 22 22 21 23 23 22 34 34 11 12 12 35 36 37 36 37 37 94.8484 88.6416 109.4473 95.0854 124.7867 135.0113 127.0427 118.4281 114.5292 111.5005 110.789 117.7792 114.3475 114.0204 111.6574 116.2599 109.7314 88.0489 113.252 116.3584 120.4603 115.8671 109.7736 84.6499 111.5392 112.5882 134.5797 134.0455 91.2472 118.815 118.6994 122.2734 115.3093 108.6077 104.8117 110.8376 110.1693 106.607 127.9923 115.5561 116.4483 122.807 119.3767 117.8153 128.8545 115.6987 115.4233 123.2154 119.4996 117.0464 117.6602 116.3355 125.9962 109.8237 121.4854 128.6909 114.4097 121.108 124.3801 110.9726 105.3223 110.8595 109.8999 109.7712 109.9332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 17 17 17 13 13 13 24 24 23 23 25 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 26 26 26 14 14 26 26 7 7 24 24 22 22 27 27 28 28 1 1 1 8 8 8 29 29 29 9 9 13 13 30 30 8 8 20 20 8 8 18 18 1 1 31 31 32 32 5 5 9 9 10 10 19 19 11 11 21 21 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 13 13 13 17 17 17 23 23 24 24 10 25 25 25 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 21 21 22 22 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 8 14 29 18 31 32 22 34 11 12 21 35 36 37 1 14 29 1 14 29 3 14 3 14 18 20 18 20 13 15 30 13 15 30 5 21 5 21 19 22 21 23 2 12 2 11 2 11 9 15 30 9 15 30 9 15 30 3 8 3 8 3 8 17 33 17 33 4 6 4 6 16 33 16 33 16 33 10 22 10 22 11 23 11 23 2 34 2 34 53.8684 152.7886 -72.5502 -41.1977 83.8609 -162.5006 0.1213 -179.9468 -0.2099 -176.6887 -178.4593 61.2283 -179.8911 -61.03 109.7985 -7.7693 -125.7307 -48.0776 -165.6454 76.3932 -168.3494 7.8106 -14.2944 161.8657 14.3475 -160.482 -133.6054 51.565 114.8378 -145.6685 -16.7708 -65.1584 34.3353 163.2331 179.0187 -1.3444 -0.985 178.6518 -4.6403 -178.8569 178.8897 -0.136 0.2314 176.5783 -27.4657 156.4199 -165.4855 18.4002 10.603 -106.3514 141.452 123.8664 6.912 -105.2846 -121.0489 121.9967 9.8001 47.5315 -128.6634 168.8936 -7.3012 -79.9803 103.8248 2.4022 -176.9009 177.0377 -2.2654 11.6515 -169.9532 -162.9899 15.4053 18.0237 -162.6785 -105.8705 73.4273 136.3808 -44.3213 -96.6252 77.7236 83.7251 -101.9261 -165.7636 13.1572 19.6678 -161.4113 -0.0224 -179.948 -178.9559 1.1185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00169 0.00231 0.00271 0.00319 0.00359 0.00404 0.00532 0.00757 0.01016 0.01183 0.01208 0.01373 0.01433 0.01475 0.01573 0.01752 0.02024 0.02162 0.02383 0.02576 0.03237 0.03302 0.03433 0.03555 0.04289 0.04438 0.04931 0.05049 0.05226 0.05435 0.05728 0.06072 0.07103 0.07268 0.08525 0.08581 0.08884 0.09064 0.09800 0.10429 0.11167 0.11863 0.12169 0.12204 0.13028 0.13319 0.15041 0.15213 0.15816 0.15926 0.17124 0.17296 0.17598 0.17629 0.18046 0.18476 0.18524 0.18667 0.19015 0.19472 0.19571 0.19923 0.21511 0.22434 0.22505 0.23044 0.23821 0.24572 0.24781 0.26312 0.28301 0.28560 0.28651 0.29524 0.32177 0.32344 0.33020 0.33654 0.34092 0.34109 0.34222 0.34793 0.34952 0.35254 0.35731 0.36798 0.36905 0.37133 0.38147 0.39757 0.42985 0.45476 0.45862 0.46798 0.47090 0.47395 0.47485 0.49208 0.56214 0.58463 0.59271 0.70335 0.76154 0.81757 0.85738 Angle between quadratic step and forces= 76.89 degrees. 1 2 0.00001668 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.47145 3.49618 3.28956 3.35565 2.28687 2.37272 2.31741 2.37562 2.63733 2.70513 2.76362 2.61612 2.66824 2.71006 2.57012 1.91550 2.43379 2.62153 2.46716 2.58106 1.90937 1.91255 2.95652 2.06399 2.93996 2.06070 2.54022 2.91723 2.84028 2.07201 2.06871 2.05245 2.88024 2.77473 2.58299 2.03928 2.06776 2.06131 2.06782 1.65542 1.54709 1.91022 1.65955 2.17794 2.35639 2.21731 2.06696 1.99891 1.94605 1.93363 2.05563 1.99574 1.99003 1.94879 2.02912 1.91517 1.53674 1.97662 2.03084 2.10243 2.02226 1.91591 1.47742 1.94673 1.96504 2.34886 2.33954 1.59256 2.07371 2.07170 2.13407 2.01253 1.89556 1.82931 1.93448 1.92282 1.86064 2.23389 2.01683 2.03241 2.14339 2.08352 2.05626 2.24893 2.01932 2.01452 2.15051 2.08566 2.04284 2.05356 2.03044 2.19905 1.91679 2.12032 2.24608 1.99683 2.11373 2.17084 1.93684 1.83822 1.93486 1.91811 1.91587 1.91870 0.94018 2.66666 -1.26624 -0.71904 1.46365 -2.83617 0.00212 -3.14066 -0.00366 -3.08380 -3.11470 1.06864 -3.13969 -1.06517 1.91635 -0.13560 -2.19441 -0.83911 -2.89106 1.33331 -2.93825 0.13632 -0.24948 2.82509 0.25041 -2.80094 -2.33185 0.89998 2.00430 -2.54240 -0.29271 -1.13723 0.59926 2.84895 3.12447 -0.02346 -0.01719 3.11806 -0.08099 -3.12164 3.12221 -0.00237 0.00404 3.08187 -0.47937 2.73004 -2.88827 0.32114 0.18506 -1.85618 2.46880 2.16188 0.12064 -1.83756 -2.11270 2.12924 0.17104 0.82958 -2.24560 2.94775 -0.12743 -1.39592 1.81208 0.04193 -3.08750 3.08989 -0.03954 0.20336 -2.96624 -2.84471 0.26887 0.31457 -2.83927 -1.84779 1.28155 2.38029 -0.77355 -1.68643 1.35653 1.46128 -1.77895 -2.89312 0.22964 0.34327 -2.81716 -0.00039 -3.14069 -3.12337 0.01952 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 3.47145 3.49618 3.28956 3.35565 2.28687 2.37272 2.31741 2.37562 2.63733 2.70513 2.76362 2.61612 2.66824 2.71006 2.57012 1.91550 2.43379 2.62153 2.46716 2.58106 1.90937 1.91255 2.95652 2.06399 2.93996 2.06070 2.54022 2.91723 2.84028 2.07201 2.06871 2.05245 2.88024 2.77473 2.58299 2.03928 2.06776 2.06131 2.06782 1.65542 1.54709 1.91022 1.65955 2.17794 2.35639 2.21731 2.06696 1.99891 1.94605 1.93363 2.05563 1.99574 1.99003 1.94879 2.02912 1.91517 1.53674 1.97662 2.03084 2.10243 2.02226 1.91591 1.47742 1.94673 1.96504 2.34886 2.33954 1.59256 2.07371 2.07170 2.13407 2.01253 1.89556 1.82931 1.93448 1.92282 1.86064 2.23389 2.01683 2.03241 2.14339 2.08352 2.05627 2.24893 2.01932 2.01452 2.15051 2.08566 2.04284 2.05356 2.03044 2.19905 1.91679 2.12032 2.24608 1.99683 2.11373 2.17084 1.93684 1.83822 1.93486 1.91811 1.91587 1.91870 0.94018 2.66666 -1.26624 -0.71904 1.46365 -2.83617 0.00212 -3.14067 -0.00366 -3.08380 -3.11470 1.06864 -3.13969 -1.06517 1.91635 -0.13560 -2.19441 -0.83911 -2.89106 1.33331 -2.93825 0.13632 -0.24948 2.82509 0.25041 -2.80094 -2.33186 0.89998 2.00430 -2.54239 -0.29270 -1.13722 0.59927 2.84896 3.12447 -0.02346 -0.01719 3.11806 -0.08099 -3.12164 3.12221 -0.00237 0.00404 3.08187 -0.47937 2.73004 -2.88827 0.32114 0.18506 -1.85618 2.46880 2.16187 0.12064 -1.83757 -2.11270 2.12924 0.17104 0.82958 -2.24560 2.94775 -0.12743 -1.39592 1.81209 0.04193 -3.08750 3.08989 -0.03954 0.20336 -2.96624 -2.84471 0.26888 0.31457 -2.83927 -1.84779 1.28155 2.38029 -0.77355 -1.68644 1.35652 1.46127 -1.77896 -2.89310 0.22966 0.34329 -2.81714 -0.00039 -3.14068 -3.12337 0.01952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000103 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.715521e-12 6-31G(d,p) (6D, 7F) 37 37 37 1.00e+00 60 F 0.000000 6.522743 0.000000 4.427656 8.495786 0.000000 5.381160 9.953831 3.140095 0.000000 4.811362 5.446003 5.133573 7.893445 0.000000 5.426202 11.013946 4.596906 2.266561 8.948768 0.000000 6.056250 5.968280 4.300368 6.791165 3.307711 8.550651 0.000000 2.737942 7.568584 2.394343 2.778739 5.538441 3.635651 5.256658 0.000000 3.142512 5.839228 3.169110 5.669760 2.271767 6.726582 3.127081 3.271615 0.000000 5.824853 4.607128 5.071499 7.265513 3.253381 8.923317 1.395613 5.425099 3.244805 0.000000 4.194338 2.602666 6.366018 8.121055 3.332318 9.018877 4.651439 5.500193 3.464132 3.602721 0.000000 5.091490 2.743149 8.341917 9.680806 5.355897 10.198513 7.005920 7.017068 5.538825 5.888533 2.363023 0.000000 1.837015 6.209544 3.303069 4.175679 4.712477 4.909161 4.875062 1.462445 2.603695 4.707097 4.115661 5.555681 0.000000 2.892329 6.012607 2.550043 4.483582 3.615925 5.699868 3.380821 2.104918 1.434104 3.443294 3.873994 5.839086 1.564524 0.000000 3.396036 7.540792 1.210162 3.152356 4.742062 4.461477 4.174793 1.384392 2.534531 4.621446 5.411905 7.277204 2.101002 1.555758 0.000000 3.208247 8.703142 3.243510 2.375007 6.779162 2.372705 6.643767 1.411971 4.543681 6.834487 6.648573 7.890700 2.547270 3.493981 2.583629 0.000000 1.850098 7.879609 5.064898 4.916977 6.624767 4.314970 7.506752 2.950864 4.767969 7.328665 5.803141 6.355911 2.715142 4.144867 4.109085 2.559943 0.000000 2.838916 8.783174 4.396277 3.592291 7.176913 2.817684 7.531355 2.372809 5.071011 7.562518 6.719092 7.585845 2.909521 4.195608 3.629111 1.344226 1.503012 0.000000 4.120365 5.034854 4.316432 6.889877 1.226321 8.057035 2.636489 4.529597 1.360050 2.476356 2.842766 5.086667 3.675382 2.501267 3.774336 5.843363 5.868457 6.325377 0.000000 4.742217 9.974128 3.515564 1.255590 7.922532 1.257122 7.331290 2.543664 5.671436 7.701736 8.012539 9.358899 3.907433 4.562885 3.309943 1.543733 3.970611 2.531031 6.972629 0.000000 4.853234 3.992062 4.998230 7.234222 2.379221 8.624062 2.219005 5.006983 2.471303 1.287908 2.443694 4.792957 4.045782 2.942355 4.359759 6.388186 6.486008 6.927350 1.524156 7.461438 0.000000 4.988982 2.551936 6.146385 8.049063 3.171894 9.268893 3.605584 5.653917 3.434554 2.382660 1.387251 3.531598 4.430253 3.781980 5.318929 6.947049 6.586658 7.268042 2.552307 8.155433 1.468324 0.000000 6.185370 1.740763 7.271939 8.992499 4.354944 10.308532 4.296228 6.744348 4.751837 2.917074 2.339905 3.796544 5.534181 4.953522 6.454035 8.023374 7.670540 8.350454 3.834184 9.175909 2.526543 1.366858 0.000000 4.993242 1.775731 7.571119 9.081927 4.520697 9.884966 5.776269 6.483024 4.748310 4.589901 1.305567 1.365836 5.045868 5.038169 6.557690 7.533690 6.421002 7.463431 4.134533 8.925254 3.573186 2.216896 2.457013 0.000000 7.304106 6.807865 4.970599 7.194769 4.677834 9.169211 1.431491 6.134136 4.476086 2.308073 5.872845 8.184523 5.940661 4.494621 5.031593 7.470894 8.621171 8.486010 4.066904 7.932662 3.462249 4.690704 5.079932 6.894462 0.000000 3.076172 6.620149 3.169655 5.785204 2.447769 6.601314 3.869575 3.449852 1.013638 4.156045 4.122878 6.006170 2.991004 2.113804 2.725723 4.534295 4.668907 4.971396 2.005459 5.656719 3.370992 4.279784 5.628128 5.379674 5.193785 0.000000 5.789153 2.878249 9.131143 10.254077 6.333396 10.729882 7.786245 7.666104 6.439509 6.599519 3.217311 1.010396 6.211615 6.611656 8.027733 8.472550 6.863055 8.107232 6.015021 9.921156 5.589343 4.246279 4.256407 2.042739 8.893217 6.942696 0.000000 4.330014 3.628888 7.932053 9.202463 5.250549 9.540140 7.112283 6.500102 5.216540 6.126759 2.545138 1.012077 5.061874 5.512110 6.854112 7.266409 5.544724 6.850414 4.972464 8.773407 4.947039 3.886244 4.434203 2.007386 8.369090 5.558991 1.696385 0.000000 2.433587 5.766908 4.130857 4.492614 5.318905 5.261611 5.220824 2.143093 3.382688 4.821164 4.031478 5.255608 1.092218 2.271132 2.930925 3.014936 2.983015 3.253904 4.217036 4.279225 4.221230 4.335612 5.243606 4.752714 6.184248 3.937218 5.770088 4.852379 0.000000 3.751265 5.541165 3.065157 4.779533 3.855264 6.276995 2.802406 2.759402 2.074586 2.698103 3.772631 5.849814 2.211242 1.090474 2.216483 4.157184 4.925070 4.939202 2.641000 5.071687 2.491245 3.350749 4.335191 4.870262 3.767909 2.970380 6.553297 5.699048 2.455970 0.000000 2.433034 7.604446 5.830630 5.404121 7.150976 4.836965 7.926785 3.537397 5.357387 7.581067 5.801970 6.060731 3.093639 4.635228 4.782336 3.188601 1.096459 2.152607 6.335812 4.512005 6.740292 6.635238 7.581856 6.222548 9.006533 5.415087 6.422138 5.286170 2.964750 5.241718 0.000000 2.378401 8.542966 5.740072 5.675754 7.057684 4.737821 8.289273 3.850432 5.375911 8.143594 6.396585 6.746533 3.658958 4.969475 4.894053 3.329737 1.094716 2.142915 6.453244 4.618062 7.221374 7.298935 8.423033 6.974463 9.462870 5.101565 7.258156 5.844507 4.022243 5.837082 1.756911 0.000000 3.816246 9.773552 5.188218 3.865932 8.225708 2.436511 8.560934 3.335884 6.129479 8.624663 7.758007 8.489276 3.985116 5.255092 4.558722 2.060639 2.211973 1.086111 7.398374 2.657435 8.010968 8.336831 9.397487 8.448423 9.469421 5.974745 8.956767 7.720583 4.246408 5.977625 2.660148 2.482184 0.000000 7.048852 2.481337 7.604637 9.331452 4.888250 10.824508 4.194808 7.291240 5.332504 2.838413 3.377657 4.838046 6.203773 5.472891 6.889281 8.609783 8.502519 9.060135 4.375177 9.647032 2.924990 2.208389 1.079140 3.519033 4.692930 6.248830 5.224650 5.506867 5.901238 4.706141 8.426704 9.306816 10.106358 0.000000 7.338824 6.801810 4.997005 6.782626 5.371229 8.847942 2.089909 5.933400 4.810931 2.591403 6.040556 8.277053 5.798277 4.502524 4.971299 7.226647 8.496765 8.278651 4.568244 7.598887 3.778880 4.855993 5.127362 6.982771 1.094209 5.615305 8.904554 8.475381 5.887768 3.619298 8.791597 9.416220 9.228282 4.692389 0.000000 7.634324 7.805224 4.719347 7.058516 5.021741 9.052764 2.015997 6.270326 4.747125 3.221655 6.660010 9.008727 6.293940 4.801234 5.042041 7.536187 8.894003 8.629143 4.508652 7.852323 4.228273 5.570006 6.084527 7.761045 1.090801 5.304257 9.765154 9.112422 6.672474 4.241178 9.383708 9.693293 9.568732 5.751652 1.788761 0.000000 8.092234 6.756657 6.026196 8.277807 4.983722 10.243821 2.088552 7.129693 5.209055 2.588177 6.139832 8.386834 6.811603 5.377880 6.053008 8.490476 9.497412 9.457864 4.551652 9.004046 3.791185 4.857001 5.021290 7.058256 1.094241 5.930178 9.066798 8.681750 7.002224 4.628164 9.843491 10.325554 10.462680 4.463411 1.790164 1.789152 0.000000 0.2881332 0.1178250 0.0946589 1 -1948.95358126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.41D-14 1.00D-09 XBig12= 2.62D+02 6.94D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.41D-14 1.00D-09 XBig12= 6.19D+01 1.02D+00. 111 vectors produced by pass 2 Test12= 3.41D-14 1.00D-09 XBig12= 7.55D-01 1.09D-01. 111 vectors produced by pass 3 Test12= 3.41D-14 1.00D-09 XBig12= 4.69D-03 6.01D-03. 111 vectors produced by pass 4 Test12= 3.41D-14 1.00D-09 XBig12= 1.06D-05 4.00D-04. 102 vectors produced by pass 5 Test12= 3.41D-14 1.00D-09 XBig12= 1.41D-08 7.59D-06. 45 vectors produced by pass 6 Test12= 3.41D-14 1.00D-09 XBig12= 1.51D-11 3.29D-07. 3 vectors produced by pass 7 Test12= 3.41D-14 1.00D-09 XBig12= 1.59D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 705 with 114 vectors. Isotropic polarizability for W= 0.000000 290.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12224.200S 2019-05-21T20:17:17.000 -19.05852 -19.05764 -14.39813 -14.38085 -14.37754 -14.36392 -14.33357 -10.31202 -10.30114 -10.29616 -10.26055 -10.25366 -10.24988 -10.24864 -10.23868 -10.23351 -10.22356 -10.22073 -10.21357 -10.18717 -7.98109 -7.94120 -5.94520 -5.94165 -5.93765 -5.90597 -5.90309 -5.89582 -1.09884 -1.05529 -1.04971 -0.99482 -0.98723 -0.98076 -0.93931 -0.91517 -0.90519 -0.88545 -0.81583 -0.80387 -0.79295 -0.75017 -0.71598 -0.68861 -0.68572 -0.66701 -0.63138 -0.60938 -0.59697 -0.59554 -0.56296 -0.54737 -0.53366 -0.52261 -0.51025 -0.50589 -0.49026 -0.47940 -0.47090 -0.46937 -0.46236 -0.44549 -0.44285 -0.43728 -0.43209 -0.42941 -0.42713 -0.41967 -0.41201 -0.40357 -0.39495 -0.39023 -0.38528 -0.37741 -0.37564 -0.37207 -0.36637 -0.35930 -0.33346 -0.33102 -0.30937 -0.29629 -0.29270 -0.28863 -0.28608 -0.26911 -0.25882 -0.25533 -0.23905 -0.22387 -0.21706 -0.21360 -0.21149 -0.20275 -0.05269 -0.01936 -0.00168 0.00609 0.01432 0.02468 0.03308 0.06338 0.07421 0.08251 0.08855 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1.07157 1.08672 1.10788 1.11535 1.12094 1.14033 1.15555 1.17416 1.17816 1.19048 1.20000 1.22191 1.23121 1.24761 1.27106 1.28438 1.30617 1.31353 1.32443 1.33611 1.35139 1.35239 1.37377 1.37812 1.39028 1.40256 1.41774 1.42856 1.44284 1.44895 1.47117 1.48693 1.49198 1.50616 1.52371 1.53188 1.55674 1.57178 1.59333 1.60985 1.62027 1.62751 1.63792 1.64668 1.66692 1.67593 1.68828 1.70283 1.70432 1.71487 1.72146 1.74858 1.76743 1.77357 1.77591 1.79147 1.80560 1.81533 1.82593 1.83388 1.83716 1.84818 1.86010 1.86461 1.87512 1.89036 1.89643 1.90151 1.90950 1.92359 1.93110 1.94230 1.94429 1.95091 1.95548 1.96550 1.98048 1.99192 2.00825 2.01143 2.02502 2.02753 2.03322 2.04239 2.04900 2.06516 2.06707 2.07579 2.08669 2.09742 2.10320 2.11348 2.12202 2.13400 2.14478 2.15270 2.16173 2.17586 2.18434 2.19558 2.20042 2.21299 2.22423 2.27430 2.28065 2.28741 2.30460 2.31099 2.34084 2.35513 2.36816 2.37729 2.40194 2.41445 2.42180 2.43271 2.43938 2.44801 2.45995 2.46895 2.48083 2.48165 2.49222 2.50210 2.50950 2.53316 2.54590 2.55697 2.57590 2.57774 2.58521 2.59475 2.60589 2.61368 2.62799 2.63564 2.65184 2.66067 2.67921 2.69568 2.70136 2.71534 2.72428 2.74371 2.74885 2.76170 2.76650 2.78215 2.81093 2.81435 2.83128 2.84224 2.85829 2.87298 2.89258 2.91794 2.93244 2.95177 2.96099 2.96422 2.98256 2.99095 3.01619 3.03378 3.08668 3.10779 3.11927 3.14604 3.19736 3.20341 3.25543 3.27158 3.30336 3.31005 3.32311 3.40494 3.42274 3.42670 3.44069 3.44436 3.48261 3.50798 3.51400 3.86258 3.88528 3.93765 3.94718 4.00294 4.03549 4.05748 4.08385 4.14034 4.15821 4.17578 4.18853 4.22608 4.28946 4.32511 4.40120 4.42185 4.43983 4.45491 4.51019 4.54677 4.61988 4.68558 4.70183 4.94415 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.054559 0.238178 -0.506764 -0.647614 -0.534714 -0.653102 -0.398674 -0.488316 -0.499238 -0.223810 -0.525915 -0.626719 -0.065611 -0.055292 0.568784 0.214662 -0.376502 -0.126259 0.580455 0.492286 0.154583 0.315612 -0.338786 0.285495 -0.064020 0.293078 0.308585 0.304336 0.163856 0.175773 0.163101 0.160948 0.112585 0.159568 0.124887 0.135375 0.124630 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O N N N N N C C C C C C C C C C C C C 0.054559 0.238178 -0.506764 -0.647614 -0.534714 -0.653102 -0.398674 -0.488316 -0.206161 -0.223810 -0.525915 -0.013799 0.098245 0.120482 0.568784 0.214662 -0.052452 -0.013674 0.580455 0.492286 0.154583 0.315612 -0.179218 0.285495 0.320872 -1.00000 304.072 70.445 304.468 -40.580 24.521 264.183 363.989 72.567 376.616 -39.015 26.311 298.594 -5.3408 -0.0016 -0.0010 -0.0008 5.2086 9.6080 13.9481 19.2886 27.4850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1319 18.9713 27.2968 35.0132 49.2216 60.2733 80.4297 87.0197 92.6217 98.8196 120.0126 123.8041 139.2897 166.5206 176.5128 198.5370 228.4908 238.5551 253.8861 269.5760 289.5600 304.2608 311.0052 318.5198 333.6052 346.9759 366.0134 409.2091 429.3448 465.9334 487.0033 505.6522 519.2153 541.0684 549.0943 580.1185 595.2603 598.6654 620.0483 647.2472 655.4452 667.8293 680.6052 708.4087 731.7215 756.8160 766.9891 771.8209 793.6790 809.0141 819.2606 839.7117 843.1882 881.0897 910.7512 954.2560 961.4874 996.3344 1019.5087 1051.4915 1059.6870 1075.5553 1130.3870 1137.5275 1175.4879 1183.3373 1185.1809 1197.6406 1208.9054 1227.4060 1242.7825 1274.9627 1287.9494 1316.9751 1318.5122 1342.8882 1358.7383 1369.7723 1390.4914 1403.4456 1462.8998 1469.2296 1482.1723 1507.7894 1508.7464 1555.3045 1580.8861 1645.8232 1667.2875 1693.3938 1727.8626 1751.3896 1844.3541 3044.5976 3046.9431 3098.0337 3104.4365 3120.2810 3142.3110 3163.1019 3197.0206 3289.4609 3576.6685 3593.3060 3691.6731 8.6058 7.0239 5.9931 7.6271 5.4591 8.3098 7.8050 4.4665 3.4968 4.1652 9.3557 6.5984 6.1333 7.2060 1.8301 6.0878 2.8444 6.1942 5.2492 5.0308 12.5731 5.5957 3.3028 1.4686 9.3004 8.7744 4.9116 6.1649 8.1459 6.4363 1.4480 6.6596 2.8661 2.7979 4.5161 5.0353 5.2978 4.1642 4.2191 6.0623 6.5866 5.2196 4.9776 1.4880 4.0153 3.6998 4.4684 8.3449 7.3369 7.1991 7.9397 2.1494 3.4690 4.6409 1.8331 2.8189 6.1016 3.3642 4.5953 2.6211 2.9777 5.7233 2.2860 1.7456 1.2650 1.5595 1.5408 1.9494 2.0631 1.6571 2.4280 1.2736 1.6658 1.4271 3.3860 1.3801 4.6398 9.0487 4.5417 6.1177 1.0936 1.1431 1.0481 1.3537 1.3714 8.8657 3.2871 1.4626 11.3300 9.0416 11.2999 9.0950 12.8588 1.0307 1.0636 1.1000 1.0877 1.1080 1.0850 1.1041 1.0880 1.0953 1.0476 1.0764 1.1009 0.0009 0.0015 0.0026 0.0055 0.0078 0.0178 0.0297 0.0199 0.0177 0.0240 0.0794 0.0596 0.0701 0.1177 0.0336 0.1414 0.0875 0.2077 0.1994 0.2154 0.6211 0.3052 0.1882 0.0878 0.6098 0.6224 0.3877 0.6082 0.8847 0.8233 0.2023 1.0032 0.4552 0.4826 0.8022 0.9984 1.1060 0.8793 0.9557 1.4963 1.6672 1.3716 1.3585 0.4400 1.2667 1.2485 1.5487 2.9289 2.7230 2.7761 3.1398 0.8930 1.4531 2.1227 0.8958 1.5124 3.3234 1.9676 2.8141 1.7074 1.9701 3.9009 1.7210 1.3308 1.0299 1.2866 1.2752 1.6474 1.7764 1.4708 2.2095 1.2198 1.6280 1.4583 3.4682 1.4663 5.0469 10.0031 5.1737 7.0995 1.3790 1.4538 1.3566 1.8132 1.8393 12.6356 4.8402 2.3342 18.5567 15.2761 19.8766 16.4368 25.7715 5.6290 5.8178 6.2206 6.1764 6.3559 6.3124 6.5086 6.5517 6.9827 7.8962 8.1888 8.8399 3.5584 2.5049 3.0069 2.3815 7.8750 2.0681 3.1804 4.7162 0.7105 1.2749 8.5219 3.3408 1.3658 9.3653 0.9439 4.8935 4.4147 3.7483 14.3350 3.7889 9.0413 4.2165 29.2542 30.1706 1.9373 14.5611 19.7840 7.2582 4.0352 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