Gaussian 16 GINC-MILES GMALLOCI temocillin-pcm_opt_freq ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 396.3103999999998 -2 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;10;11;3;4;5;6;7;8;9;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8317,1.1481,.9121;2.6823,3.6273,-.9195;-.3688,-2.9269,.9002;-2.0381,-2.1486,-1.7511;-5.2014,1.3128,-.9273;-5.088,-.7293,.079;2.0162,-1.3246,1.495;4.3723,-2.2385,-.5031;5.3028,-.2546,.0903;-2.4335,-.7161,.0825;.6208,-1.0824,-.3416;-1.3706,-.5924,1.0844;-.5849,-1.6416,.2858;-3.0637,.4854,-.426;-2.5496,1.6715,.4181;-1.7884,-1.6481,-.6779;-3.3502,1.9346,1.7009;-2.4595,2.9514,-.415;-4.5416,.262,-.3816;1.8334,-.9724,.331;-.1074,-3.9964,.0036;2.9358,-.3505,-.5246;2.899,1.1539,-.3818;4.324,-.9044,-.25;3.1135,1.8107,.8452;2.6541,1.9918,-1.4259;3.0234,3.1772,.6971;.6157,-.7526,-1.2962;-1.5084,-.8914,2.1235;-2.814,.6642,-1.4718;-3.633,.9844,2.154;-2.7381,2.5031,2.4011;-4.2481,2.5031,1.4586;-2.3988,3.8136,.249;-1.57,2.9137,-1.0438;-3.3455,3.0387,-1.0438;.1136,-4.9005,.571;-.9821,-4.1662,-.6243;.747,-3.7436,-.6243;2.733,-.6182,-1.5616;3.324,1.3202,1.7956;2.4854,1.4992,-2.3835;3.1798,3.7483,1.6122; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 temocillin-pcm_opt_freq 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 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 17 17 17 18 18 18 20 21 21 21 22 22 22 23 23 25 25 26 27 12 15 26 27 13 21 16 19 19 20 24 24 12 14 16 13 20 28 13 29 16 15 19 30 17 18 31 32 33 34 35 36 22 37 38 39 23 24 40 25 26 27 41 42 43 1.8301 1.8626 1.7123 1.7124 1.4409 1.4199 1.2102 1.3555 1.222 1.2298 1.3588 1.2231 1.4659 1.4489 1.3649 1.4697 1.391 1.01 1.5349 1.09 1.5418 1.5439 1.4953 1.09 1.5348 1.5298 1.09 1.09 1.09 1.09 1.09 1.09 1.5278 1.09 1.09 1.09 1.5116 1.5196 1.09 1.4082 1.361 1.3775 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|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 26 13 12 12 14 13 13 20 1 1 1 10 10 13 3 3 3 11 11 12 10 10 10 15 15 19 1 1 1 14 14 17 4 4 10 15 15 15 31 31 32 15 15 15 34 34 35 5 5 6 7 7 11 3 3 3 37 37 38 20 20 20 23 23 24 22 22 25 8 8 9 23 23 27 2 2 23 2 2 25 1 2 3 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 27 21 14 16 16 20 28 28 10 13 29 13 29 29 11 12 16 12 16 16 15 19 30 19 30 30 14 17 18 17 18 18 10 13 13 31 32 33 32 33 33 34 35 36 35 36 36 6 14 14 11 22 22 37 38 39 38 39 39 23 24 40 24 40 40 25 26 26 9 22 22 27 41 41 23 42 42 25 43 43 91.182 91.8005 115.4834 119.0299 95.491 125.1896 122.6036 121.5751 115.8213 103.2625 116.7672 112.8192 87.5857 122.4603 111.916 113.4773 117.6886 112.323 112.4552 112.0329 85.901 107.479 107.1915 111.9059 115.318 108.8011 106.2267 103.665 107.9146 108.9788 114.5161 111.3843 110.0265 132.7586 135.814 91.0216 109.4712 109.4713 109.471 109.4714 109.4714 109.4711 109.4711 109.4712 109.4715 109.4714 109.4712 109.4709 124.26 110.6904 125.0495 124.3748 122.6426 112.9808 109.4714 109.4712 109.471 109.4711 109.4713 109.4713 109.5512 114.1791 107.3706 111.5876 109.253 104.6189 122.8748 123.0001 114.1251 123.024 110.8972 125.9904 111.0428 125.3985 123.5586 110.9895 133.9483 115.0622 112.0421 133.1163 114.8416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 15 15 15 12 12 12 27 27 26 26 21 21 21 13 13 13 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 28 28 28 13 13 28 28 1 1 1 10 10 10 29 29 29 3 3 11 11 12 12 10 10 10 19 19 19 30 30 30 10 10 15 15 30 30 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 7 7 7 11 11 11 20 20 24 24 40 40 20 20 23 23 40 40 22 22 26 26 22 22 25 25 23 23 41 41 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 12 12 12 15 15 15 26 26 27 27 13 13 13 21 21 21 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 13 13 13 13 13 13 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 13 29 14 17 18 23 42 25 43 11 12 16 37 38 39 1 13 29 1 13 29 15 19 30 15 19 30 4 13 4 13 3 12 16 3 12 16 7 22 7 22 3 11 16 3 11 16 3 11 16 4 10 4 10 4 10 1 17 18 1 17 18 1 17 18 5 6 5 6 5 6 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 23 24 40 23 24 40 25 26 25 26 25 26 8 9 8 9 8 9 27 41 27 41 2 42 2 42 2 43 2 43 31.3492 125.3871 -102.8709 -36.3877 85.4418 -155.1011 -0.0164 179.9835 0.0078 -179.9922 -68.355 157.3612 59.9956 175.801 -64.199 55.8009 -18.9505 -135.8984 109.5235 116.7318 -0.2161 -114.7942 -8.0875 -132.6104 111.306 -129.7734 105.7036 -10.3799 -173.1492 0.215 -41.5204 131.8439 -51.4967 85.1955 -179.9963 128.5031 -94.8048 0.0035 0.0007 -179.5256 -179.9991 0.4746 143.4394 8.7149 -103.4541 -112.9156 112.3599 0.1909 11.2839 -123.4407 124.3904 -68.8914 118.1006 60.2147 -112.7933 172.8031 -0.2049 30.5426 -86.7678 147.5844 149.9997 32.6894 -92.9585 -90.8163 151.8734 26.2255 -175.9148 3.9583 64.4697 -115.6572 -56.1278 123.7453 -75.9058 44.0944 164.0941 38.9489 158.9491 -81.0512 165.3031 -74.6967 45.303 -83.6209 36.3792 156.3789 162.6153 -77.3845 42.6152 34.5154 154.5155 -85.4848 -91.3519 34.6226 150.1111 88.1838 -145.8416 -30.3532 62.1396 -117.7641 -65.3021 114.7942 179.5024 -0.4013 60.7984 -122.5528 -174.301 2.3478 -56.2871 120.3617 -179.9268 0.0733 -0.0154 179.9848 179.9325 -0.0675 0.0211 -179.9788 0.0025 -179.9975 -179.9977 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 39 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00303 0.00316 0.00352 0.00421 0.00658 0.00719 0.00785 0.00908 0.00990 0.01264 0.01536 0.01617 0.01974 0.02133 0.02164 0.02251 0.02390 0.02412 0.03568 0.03781 0.04218 0.04307 0.04470 0.04528 0.04644 0.05045 0.05185 0.05431 0.05480 0.05569 0.05708 0.05824 0.06101 0.06296 0.06401 0.07061 0.07553 0.07747 0.08071 0.08412 0.08877 0.09455 0.10227 0.10461 0.10577 0.12933 0.13228 0.13677 0.14648 0.15716 0.15880 0.15955 0.15995 0.15999 0.16004 0.16016 0.16033 0.16099 0.16288 0.16364 0.17001 0.17438 0.19052 0.19527 0.21076 0.22079 0.22574 0.22966 0.23295 0.23580 0.23804 0.24332 0.24420 0.24911 0.25136 0.25343 0.26053 0.26834 0.27539 0.28081 0.28780 0.29012 0.29415 0.29567 0.31696 0.32034 0.32401 0.33134 0.33244 0.33553 0.34660 0.34785 0.34804 0.34809 0.34814 0.34814 0.34814 0.34818 0.34820 0.34839 0.34855 0.34910 0.34949 0.35010 0.35073 0.36257 0.37654 0.40375 0.42340 0.43934 0.45572 0.46794 0.47027 0.51601 0.54247 0.55495 0.65826 0.76834 0.91218 0.93662 0.95017 0.99952 -7.33389270e-12 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 R40 R41 R42 R43 R44 R45 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.46229 3.57620 3.29101 3.29205 2.67043 2.70414 2.30213 2.38149 2.36544 2.32744 2.39968 2.35135 2.78377 2.76711 2.58941 2.69708 2.58505 1.95903 2.95582 2.06213 2.95275 2.96503 2.96873 2.07200 2.90570 2.89248 2.06632 2.06564 2.06769 2.06836 2.06741 2.06594 2.91041 2.06214 2.07233 2.07082 2.84164 3.00969 2.07585 2.71762 2.58561 2.57620 2.04743 2.04430 2.04319 1.57004 1.58996 1.99222 2.08733 1.65446 2.23540 2.13831 2.09413 1.95963 1.81694 2.13142 1.94905 1.54112 2.00478 1.97498 2.00286 1.89649 2.01876 2.07509 1.94322 1.46770 1.84840 2.01197 1.87262 1.96422 1.89449 1.86786 1.83614 1.90028 1.90246 1.95621 1.93815 1.92750 2.30882 2.36405 1.60835 1.95305 1.92738 1.90905 1.89338 1.88493 1.89470 1.94346 1.94362 1.88431 1.89545 1.90250 1.89353 2.24906 1.98194 2.05217 2.15124 2.15228 1.97857 1.85659 1.94227 1.94668 1.90761 1.90871 1.90118 1.94975 1.97755 1.83266 1.98435 1.89604 1.80942 2.17222 2.16351 1.94745 2.22361 2.01237 2.04626 1.98232 2.14932 2.15153 1.96091 2.08957 2.23270 1.94413 2.09440 2.24465 0.57023 2.26293 -1.60267 -0.62294 1.47683 -2.70262 -0.00387 3.13914 0.00378 3.14124 -1.10177 2.81064 1.19805 3.05676 -1.15025 0.97682 -0.40321 -2.54565 1.73342 2.02999 -0.11246 -2.11657 -0.06013 -2.24400 1.96083 -2.23392 1.86540 -0.21296 -2.96792 0.11261 -0.62826 2.45227 -1.18403 1.10351 2.76383 1.47731 -2.51833 -0.85801 -0.19788 2.99251 -2.89227 0.29812 2.52920 0.19525 -1.74460 -1.91063 2.03860 0.09875 0.12117 -2.21279 2.13055 -1.42920 1.77679 0.89826 -2.17893 2.97097 -0.10622 0.48091 -1.58154 2.53661 2.69395 0.63151 -1.53353 -1.52513 2.69561 0.53057 -2.96384 0.18352 1.19685 -1.93898 -0.88285 2.26451 -1.09308 1.01798 3.10210 0.93088 3.04194 -1.15713 3.10185 -1.07027 1.01385 -1.15917 0.95923 3.03617 3.10905 -1.05573 1.02121 0.92776 3.04616 -1.16008 0.10196 2.37054 -1.94999 -3.08846 -0.81989 1.14277 1.14929 -1.99722 -1.11574 2.02094 -3.12043 0.01625 0.85802 -2.32672 3.10901 -0.07573 -1.11873 1.97971 3.13715 0.00103 -0.00006 -3.13618 -3.13428 0.00576 0.00296 -3.14019 -0.00284 -3.13986 3.13327 -0.00375 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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3.46229 3.57620 3.29101 3.29205 2.67043 2.70414 2.30213 2.38149 2.36544 2.32744 2.39968 2.35135 2.78377 2.76711 2.58941 2.69708 2.58505 1.95903 2.95582 2.06213 2.95275 2.96503 2.96873 2.07200 2.90570 2.89248 2.06632 2.06564 2.06769 2.06836 2.06741 2.06594 2.91041 2.06214 2.07233 2.07082 2.84164 3.00969 2.07585 2.71762 2.58561 2.57620 2.04743 2.04430 2.04319 1.57004 1.58996 1.99222 2.08733 1.65446 2.23540 2.13831 2.09413 1.95963 1.81694 2.13142 1.94905 1.54112 2.00478 1.97498 2.00286 1.89649 2.01876 2.07509 1.94321 1.46770 1.84840 2.01197 1.87262 1.96422 1.89449 1.86786 1.83614 1.90028 1.90246 1.95621 1.93815 1.92750 2.30882 2.36405 1.60835 1.95305 1.92738 1.90905 1.89338 1.88493 1.89470 1.94346 1.94362 1.88431 1.89545 1.90250 1.89353 2.24906 1.98194 2.05217 2.15124 2.15228 1.97857 1.85659 1.94227 1.94668 1.90761 1.90871 1.90118 1.94975 1.97755 1.83266 1.98436 1.89604 1.80942 2.17222 2.16351 1.94745 2.22361 2.01237 2.04626 1.98232 2.14932 2.15154 1.96091 2.08957 2.23270 1.94413 2.09440 2.24465 0.57023 2.26293 -1.60267 -0.62294 1.47683 -2.70262 -0.00387 3.13914 0.00378 3.14124 -1.10178 2.81063 1.19805 3.05678 -1.15023 0.97683 -0.40321 -2.54565 1.73342 2.02999 -0.11246 -2.11657 -0.06013 -2.24400 1.96083 -2.23392 1.86540 -0.21296 -2.96792 0.11260 -0.62826 2.45227 -1.18403 1.10352 2.76383 1.47731 -2.51834 -0.85802 -0.19789 2.99250 -2.89226 0.29813 2.52920 0.19524 -1.74460 -1.91063 2.03859 0.09875 0.12116 -2.21280 2.13055 -1.42920 1.77680 0.89826 -2.17893 2.97097 -0.10622 0.48091 -1.58154 2.53661 2.69395 0.63151 -1.53353 -1.52513 2.69561 0.53057 -2.96384 0.18352 1.19685 -1.93897 -0.88284 2.26451 -1.09307 1.01799 3.10210 0.93089 3.04195 -1.15712 3.10186 -1.07026 1.01385 -1.15917 0.95923 3.03617 3.10905 -1.05573 1.02121 0.92776 3.04617 -1.16008 0.10195 2.37053 -1.95000 -3.08847 -0.81989 1.14276 1.14930 -1.99720 -1.11573 2.02095 -3.12042 0.01626 0.85802 -2.32672 3.10901 -0.07572 -1.11873 1.97972 3.13715 0.00104 -0.00007 -3.13618 -3.13428 0.00576 0.00296 -3.14019 -0.00284 -3.13986 3.13326 -0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000036 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.217438e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 17 17 17 18 18 18 20 21 21 21 22 22 22 23 23 25 25 26 27 12 15 26 27 13 21 16 19 19 20 24 24 12 14 16 13 20 28 13 29 16 15 19 30 17 18 31 32 33 34 35 36 22 37 38 39 23 24 40 25 26 27 41 42 43 1.8322 1.8924 1.7415 1.7421 1.4131 1.431 1.2182 1.2602 1.2517 1.2316 1.2699 1.2443 1.4731 1.4643 1.3703 1.4272 1.3679 1.0367 1.5642 1.0912 1.5625 1.569 1.571 1.0965 1.5376 1.5306 1.0934 1.0931 1.0942 1.0945 1.094 1.0932 1.5401 1.0912 1.0966 1.0958 1.5037 1.5927 1.0985 1.4381 1.3682 1.3633 1.0835 1.0818 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 26 13 12 12 14 13 13 20 1 1 1 10 10 13 3 3 3 11 11 12 10 10 10 15 15 19 1 1 1 14 14 17 4 4 10 15 15 15 31 31 32 15 15 15 34 34 35 5 5 6 7 7 11 3 3 3 37 37 38 20 20 20 23 23 24 22 22 25 8 8 9 23 23 27 2 2 23 2 2 25 1 2 3 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 27 21 14 16 16 20 28 28 10 13 29 13 29 29 11 12 16 12 16 16 15 19 30 19 30 30 14 17 18 17 18 18 10 13 13 31 32 33 32 33 33 34 35 36 35 36 36 6 14 14 11 22 22 37 38 39 38 39 39 23 24 40 24 40 40 25 26 26 9 22 22 27 41 41 23 42 42 25 43 43 89.9564 91.0982 114.1459 119.5955 94.7938 128.0789 122.5161 119.9849 112.2787 104.1028 122.1211 111.6725 88.2997 114.8654 113.158 114.7554 108.6609 115.6662 118.894 111.3382 84.0931 105.9055 115.2773 107.2931 112.5414 108.5465 107.0205 105.2028 108.878 109.003 112.0824 111.0477 110.4374 132.2854 135.4502 92.1517 111.9015 110.4305 109.3806 108.4825 107.9986 108.558 111.3519 111.3611 107.9629 108.6013 109.0052 108.4915 128.8616 113.5569 117.5805 123.257 123.3165 113.3638 106.3748 111.2841 111.5366 109.2981 109.361 108.9295 111.7122 113.3051 105.0039 113.6951 108.635 103.6724 124.459 123.96 111.5804 127.4034 115.3003 117.2423 113.5785 123.1468 123.2739 112.3518 119.7238 127.9244 111.3905 120.0002 128.6088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 15 15 15 12 12 12 27 27 26 26 21 21 21 13 13 13 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 28 28 28 13 13 28 28 1 1 1 10 10 10 29 29 29 3 3 11 11 12 12 10 10 10 19 19 19 30 30 30 10 10 15 15 30 30 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 7 7 7 11 11 11 20 20 24 24 40 40 20 20 23 23 40 40 22 22 26 26 22 22 25 25 23 23 41 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 12 12 12 15 15 15 26 26 27 27 13 13 13 21 21 21 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 13 13 13 13 13 13 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 10 13 29 14 17 18 23 42 25 43 11 12 16 37 38 39 1 13 29 1 13 29 15 19 30 15 19 30 4 13 4 13 3 12 16 3 12 16 7 22 7 22 3 11 16 3 11 16 3 11 16 4 10 4 10 4 10 1 17 18 1 17 18 1 17 18 5 6 5 6 5 6 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 23 24 40 23 24 40 25 26 25 26 25 26 8 9 8 9 8 9 27 41 27 41 2 42 2 42 2 43 2 32.6716 129.6563 -91.8262 -35.6917 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-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3103999999998 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0.84785 0.85121 0.86106 0.86529 0.86868 0.86999 0.87646 0.87823 0.88727 0.89217 0.89814 0.90386 0.90679 0.91258 0.91754 0.92184 0.93969 0.94270 0.94720 0.95411 0.96523 0.96971 0.97676 0.98194 0.98723 0.99710 1.00592 1.01532 1.02257 1.02988 1.03448 1.04146 1.05216 1.05552 1.06159 1.07906 1.08910 1.09524 1.10955 1.11246 1.11543 1.12702 1.13312 1.14283 1.15068 1.15643 1.16910 1.17209 1.19365 1.20340 1.21797 1.23661 1.24644 1.25419 1.28066 1.28354 1.29775 1.32855 1.33658 1.34296 1.34858 1.36699 1.38166 1.38619 1.41024 1.41832 1.44181 1.45330 1.45694 1.47264 1.48509 1.48753 1.51217 1.54666 1.56019 1.56681 1.57587 1.59764 1.59977 1.60185 1.63561 1.64263 1.65390 1.65899 1.67209 1.69259 1.70118 1.71104 1.71790 1.72206 1.73065 1.74434 1.75102 1.77221 1.77697 1.78392 1.79256 1.79996 1.80167 1.81935 1.82674 1.83809 1.84548 1.85006 1.85361 1.86127 1.86429 1.86968 1.87846 1.88651 1.89336 1.89878 1.90681 1.90912 1.92108 1.93598 1.93942 1.94642 1.94986 1.95398 1.95645 1.96598 1.97196 1.97829 1.98325 1.99223 1.99720 2.00164 2.01311 2.02204 2.02825 2.03381 2.04015 2.04688 2.06138 2.06590 2.07483 2.08491 2.09815 2.10669 2.11004 2.11364 2.12199 2.13505 2.13893 2.14552 2.15445 2.15855 2.17026 2.17417 2.20408 2.20912 2.22149 2.22941 2.24101 2.26040 2.28872 2.29357 2.30831 2.32771 2.33878 2.34805 2.35937 2.37739 2.38119 2.39956 2.41147 2.42709 2.43652 2.45420 2.45670 2.46577 2.48449 2.49251 2.49867 2.50210 2.53640 2.54090 2.54552 2.56035 2.57375 2.57854 2.58895 2.59189 2.60999 2.61414 2.62314 2.62815 2.64146 2.65195 2.66509 2.67448 2.67948 2.68722 2.69932 2.71464 2.72715 2.73012 2.74277 2.75166 2.75887 2.76391 2.77585 2.79222 2.80882 2.82124 2.83218 2.85010 2.85388 2.87479 2.87946 2.89224 2.90596 2.91078 2.92266 2.92690 2.93856 2.94062 2.96442 2.97392 2.99805 3.00634 3.02973 3.06859 3.07130 3.10031 3.12981 3.15243 3.16805 3.17919 3.20210 3.21056 3.22237 3.23121 3.25639 3.26386 3.36479 3.39637 3.42315 3.42635 3.43326 3.43559 3.43905 3.44753 3.48849 3.49631 3.51181 3.65566 3.90683 3.94174 3.96387 3.97272 4.08757 4.14979 4.17521 4.18407 4.21385 4.26059 4.28053 4.29173 4.33403 4.39178 4.42955 4.45873 4.46129 4.48261 4.54054 4.55675 4.61597 4.63882 4.66251 4.73475 4.78116 4.79856 4.93147 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 38 39 40 41 42 43 S S O O O O O O O N N C C C 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 H H H H 0.035471 0.195483 -0.517612 -0.544447 -0.653334 -0.647883 -0.572117 -0.638710 -0.612683 -0.433810 -0.553331 -0.037327 0.316052 0.019110 -0.138671 0.586533 -0.298865 -0.315094 0.529969 0.597548 -0.099661 -0.352273 0.198403 0.556731 -0.044121 -0.370198 -0.330733 0.301214 0.144722 0.107934 0.111672 0.109418 0.120357 0.108409 0.111502 0.128986 0.124855 0.115664 0.116556 0.144799 0.099036 0.138169 0.142275 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9819 7.5791 5.1764 12.8418 -366.9719 -193.6116 -192.4334 -13.9427 18.9860 -19.1635 -115.9663 57.3940 58.5722 -13.9427 18.9860 -19.1635 453.5718 -121.1334 32.9529 -27.7099 97.0401 142.6743 -31.6903 -1.7275 23.1929 -57.6680 -19050.2405 -3339.0050 -1219.8580 -1004.8185 717.1748 -796.9841 -262.2247 270.5348 -201.4673 -3100.6628 -2556.9723 -813.0825 -69.9560 108.5830 -157.0418 0 -2052.0858802 9.629E-9 1.961E-6 -86.2180783,42.6710562,43.5470221,-10.3660296,14.1156191,-14.2475721 C01 [X(C16H16N2O7S2)] 3.8573391 3.721831 1.9558127 0.000001280 0.000000679 0.000001079 0.000002384 -0.000004374 -0.000001160 -0.000000870 -0.000000152 -0.000000980 -0.000002456 0.000001687 -0.000000435 -0.000000340 0.000004667 0.000002075 -0.000000903 0.000003286 0.000001445 0.000000900 -0.000001518 -0.000000124 -0.000002420 -0.000001375 -0.000001785 -0.000001476 -0.000003043 -0.000002339 -0.000000284 0.000001465 0.000000507 -0.000000679 -0.000000337 -0.000001020 0.000000162 0.000000759 0.000000172 -0.000001271 -0.000000431 0.000000354 -0.000000396 0.000002780 0.000001126 0.000001181 0.000002176 0.000001665 -0.000001769 0.000001651 -0.000000097 0.000001744 0.000002273 0.000002001 0.000001445 0.000002945 0.000002280 -0.000000370 0.000003912 0.000001600 -0.000000179 -0.000001510 -0.000001186 -0.000002301 -0.000001172 -0.000001690 -0.000000076 -0.000002287 -0.000001049 0.000000801 -0.000002863 -0.000001234 -0.000001590 -0.000001454 -0.000001478 0.000000637 -0.000003859 -0.000001576 0.000001187 -0.000002931 -0.000000695 0.000001572 -0.000004795 -0.000001522 -0.000001571 -0.000000343 -0.000000877 0.000000459 0.000000237 0.000000361 -0.000000660 0.000003143 0.000001195 0.000001425 0.000001882 0.000001639 0.000002573 0.000001979 0.000002271 0.000001588 0.000003130 0.000002475 0.000002358 0.000002741 0.000002584 0.000001020 0.000002920 0.000001982 0.000001260 0.000003910 0.000002542 -0.000002456 -0.000001365 -0.000001910 -0.000002875 0.000000026 -0.000001546 -0.000002356 -0.000001195 -0.000001796 -0.000000148 -0.000001226 -0.000000687 0.000000194 -0.000004088 -0.000001923 0.000001463 -0.000002320 -0.000000368 0.000001812 -0.000005612 -0.000001876 396.3103999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;10;11;3;4;5;6;7;8;9;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5062,1.6394,.455;5.4907,3.1371,.1621;-.1055,-2.0639,1.3858;-1.8579,-2.3014,-1.4737;-5.9743,.1784,-.7102;-5.2046,-1.3626,.7621;1.5134,.6883,1.1661;2.3761,-1.744,-2.0678;4.5065,-1.1745,-1.6014;-2.5455,-.7444,.1729;.6019,-.6754,-.4294;-1.4834,-.1164,.9777;-.4781,-1.1511,.3734;-3.6264,.0816,-.3689;-3.375,1.531,.1771;-1.6963,-1.5774,-.5073;-4.092,1.7771,1.5149;-3.7879,2.5856,-.8525;-5.0797,-.4324,-.0661;1.5829,.1392,.0658;.4527,-3.2867,.8949;2.7498,.3561,-.9157;3.8393,1.1955,-.3077;3.2757,-.9937,-1.5776;4.6538,.7896,.8058;4.1816,2.4432,-.7531;5.5787,1.7213,1.1733;.9249,-1.2291,-1.2441;-1.6057,-.2171,2.0574;-3.5113,.0949,-1.4592;-3.8447,1.0129,2.2569;-3.8186,2.7548,1.9201;-5.1744,1.7562,1.356;-3.6453,3.5989,-.4641;-3.2155,2.4833,-1.7792;-4.8467,2.4375,-1.0808;.7728,-3.8525,1.7714;-.2919,-3.8695,.3395;1.3164,-3.1027,.246;2.3127,.9063,-1.7601;4.5454,-.1679,1.3011;3.7429,3.0012,-1.5695;6.3093,1.6695,1.9686; Gaussian 16 GINC-MILES GMALLOCI temocillin-pcm_opt_freq 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 0 0 0 0 0 0 396.3103999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;10;11;3;4;5;6;7;8;9;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5062,1.6394,.455;5.4907,3.1371,.1621;-.1055,-2.0639,1.3858;-1.8579,-2.3014,-1.4737;-5.9743,.1784,-.7102;-5.2046,-1.3626,.7621;1.5134,.6883,1.1661;2.3761,-1.744,-2.0678;4.5065,-1.1745,-1.6014;-2.5455,-.7444,.1729;.6019,-.6754,-.4294;-1.4834,-.1164,.9777;-.478,-1.1511,.3734;-3.6264,.0816,-.3689;-3.375,1.531,.1771;-1.6963,-1.5774,-.5073;-4.092,1.7771,1.5149;-3.7879,2.5856,-.8525;-5.0797,-.4324,-.0661;1.5829,.1392,.0658;.4527,-3.2867,.8949;2.7498,.3561,-.9157;3.8393,1.1955,-.3077;3.2757,-.9937,-1.5776;4.6538,.7896,.8058;4.1816,2.4432,-.7531;5.5787,1.7213,1.1733;.9249,-1.2291,-1.2441;-1.6057,-.2171,2.0574;-3.5113,.0949,-1.4592;-3.8447,1.0129,2.2569;-3.8186,2.7548,1.9201;-5.1744,1.7562,1.356;-3.6453,3.5989,-.4641;-3.2155,2.4833,-1.7792;-4.8467,2.4375,-1.0808;.7728,-3.8525,1.7714;-.2919,-3.8695,.3395;1.3164,-3.1027,.246;2.3127,.9063,-1.7601;4.5454,-.1679,1.3011;3.7429,3.0012,-1.5695;6.3093,1.6695,1.9686; temocillin-pcm_opt_freq Redundant internal coordinates found in file. (old form). Charge = -2 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 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 17 17 17 18 18 18 20 21 21 21 22 22 22 23 23 25 25 26 27 12 15 26 27 13 21 16 19 19 20 24 24 12 14 16 13 20 28 13 29 16 15 19 30 17 18 31 32 33 34 35 36 22 37 38 39 23 24 40 25 26 27 41 42 43 1.8322 1.8924 1.7415 1.7421 1.4131 1.431 1.2182 1.2602 1.2517 1.2316 1.2699 1.2443 1.4731 1.4643 1.3703 1.4272 1.3679 1.0367 1.5642 1.0912 1.5625 1.569 1.571 1.0965 1.5376 1.5306 1.0934 1.0931 1.0942 1.0945 1.094 1.0932 1.5401 1.0912 1.0966 1.0958 1.5037 1.5927 1.0985 1.4381 1.3682 1.3633 1.0835 1.0818 1.0812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 26 13 12 12 14 13 13 20 1 1 1 10 10 13 3 3 3 11 11 12 10 10 10 15 15 19 1 1 1 14 14 17 4 4 10 15 15 15 31 31 32 15 15 15 34 34 35 5 5 6 7 7 11 3 3 3 37 37 38 20 20 20 23 23 24 22 22 25 8 8 9 23 23 27 2 2 23 2 2 25 1 2 3 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 27 21 14 16 16 20 28 28 10 13 29 13 29 29 11 12 16 12 16 16 15 19 30 19 30 30 14 17 18 17 18 18 10 13 13 31 32 33 32 33 33 34 35 36 35 36 36 6 14 14 11 22 22 37 38 39 38 39 39 23 24 40 24 40 40 25 26 26 9 22 22 27 41 41 23 42 42 25 43 43 89.9564 91.0982 114.1459 119.5955 94.7938 128.0789 122.5161 119.9849 112.2787 104.1028 122.1211 111.6725 88.2997 114.8654 113.158 114.7554 108.6609 115.6662 118.894 111.3382 84.0931 105.9055 115.2773 107.2931 112.5414 108.5465 107.0205 105.2028 108.878 109.003 112.0824 111.0477 110.4374 132.2854 135.4502 92.1517 111.9015 110.4305 109.3806 108.4825 107.9986 108.558 111.3519 111.3611 107.9629 108.6013 109.0052 108.4915 128.8616 113.5569 117.5805 123.257 123.3165 113.3638 106.3748 111.2841 111.5366 109.2981 109.361 108.9295 111.7122 113.3051 105.0039 113.6951 108.635 103.6724 124.459 123.96 111.5804 127.4034 115.3003 117.2423 113.5785 123.1468 123.2739 112.3518 119.7238 127.9244 111.3905 120.0002 128.6088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 15 15 15 12 12 12 27 27 26 26 21 21 21 13 13 13 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 28 28 28 13 13 28 28 1 1 1 10 10 10 29 29 29 3 3 11 11 12 12 10 10 10 19 19 19 30 30 30 10 10 15 15 30 30 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 7 7 7 11 11 11 20 20 24 24 40 40 20 20 23 23 40 40 22 22 26 26 22 22 25 25 23 23 41 41 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 12 12 12 15 15 15 26 26 27 27 13 13 13 21 21 21 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 13 13 13 13 13 13 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 13 29 14 17 18 23 42 25 43 11 12 16 37 38 39 1 13 29 1 13 29 15 19 30 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58.5111 53.1566 174.5324 -66.4676 5.842 135.8217 -111.7263 -176.9558 -46.9761 65.4759 65.8496 -114.4321 -63.9272 115.7912 -178.7875 0.9309 49.1609 -133.3112 178.1333 -4.3388 -64.0986 113.4293 179.7452 0.0591 -0.0036 -179.6897 -179.5809 0.3302 0.1694 -179.9195 -0.1627 -179.9005 179.5229 -0.2149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00267 0.00314 0.00321 0.00376 0.00419 0.00467 0.00521 0.00543 0.00947 0.01156 0.01296 0.01338 0.01413 0.01512 0.01564 0.01624 0.02256 0.02998 0.03263 0.03624 0.03634 0.04059 0.04192 0.04393 0.04479 0.04540 0.04666 0.04732 0.04799 0.04866 0.04958 0.04978 0.05270 0.05354 0.05684 0.06098 0.06296 0.06822 0.07041 0.07360 0.08240 0.08380 0.08734 0.08910 0.09446 0.09742 0.09818 0.10496 0.10894 0.11272 0.11762 0.12163 0.12292 0.12632 0.13073 0.13506 0.14526 0.14595 0.14685 0.15217 0.15438 0.15744 0.15889 0.17171 0.17231 0.17567 0.18113 0.18736 0.18893 0.18966 0.19127 0.19316 0.20150 0.20526 0.20646 0.21271 0.22189 0.22853 0.23245 0.23915 0.25643 0.26155 0.26504 0.26657 0.27937 0.29408 0.29956 0.30641 0.30739 0.31558 0.32583 0.33026 0.33196 0.33552 0.33809 0.33993 0.34099 0.34126 0.34242 0.34326 0.34645 0.34723 0.34777 0.35060 0.35669 0.36347 0.36830 0.37204 0.37406 0.38173 0.39680 0.42904 0.45975 0.46861 0.51305 0.55504 0.58410 0.73437 0.76227 0.77666 0.79468 0.82546 Angle between quadratic step and forces= 70.92 degrees. 1 2 0.00001197 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 R40 R41 R42 R43 R44 R45 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.46229 3.57620 3.29101 3.29205 2.67043 2.70414 2.30213 2.38149 2.36544 2.32744 2.39968 2.35135 2.78377 2.76711 2.58941 2.69708 2.58505 1.95903 2.95582 2.06213 2.95275 2.96503 2.96873 2.07200 2.90570 2.89248 2.06632 2.06564 2.06769 2.06836 2.06741 2.06594 2.91041 2.06214 2.07233 2.07082 2.84164 3.00969 2.07585 2.71762 2.58561 2.57620 2.04743 2.04430 2.04319 1.57004 1.58996 1.99222 2.08733 1.65446 2.23540 2.13831 2.09413 1.95963 1.81694 2.13142 1.94905 1.54112 2.00478 1.97498 2.00286 1.89649 2.01876 2.07509 1.94322 1.46770 1.84840 2.01197 1.87262 1.96422 1.89449 1.86786 1.83614 1.90028 1.90246 1.95621 1.93815 1.92750 2.30882 2.36405 1.60835 1.95305 1.92738 1.90905 1.89338 1.88493 1.89470 1.94346 1.94362 1.88431 1.89545 1.90250 1.89353 2.24906 1.98194 2.05217 2.15124 2.15228 1.97857 1.85659 1.94227 1.94668 1.90761 1.90871 1.90118 1.94975 1.97755 1.83266 1.98435 1.89604 1.80942 2.17222 2.16351 1.94745 2.22361 2.01237 2.04626 1.98232 2.14932 2.15153 1.96091 2.08957 2.23270 1.94413 2.09440 2.24465 0.57023 2.26293 -1.60267 -0.62294 1.47683 -2.70262 -0.00387 3.13914 0.00378 3.14124 -1.10177 2.81064 1.19805 3.05676 -1.15025 0.97682 -0.40321 -2.54565 1.73342 2.02999 -0.11246 -2.11657 -0.06013 -2.24400 1.96083 -2.23392 1.86540 -0.21296 -2.96792 0.11261 -0.62826 2.45227 -1.18403 1.10351 2.76383 1.47731 -2.51833 -0.85801 -0.19788 2.99251 -2.89227 0.29812 2.52920 0.19525 -1.74460 -1.91063 2.03860 0.09875 0.12117 -2.21279 2.13055 -1.42920 1.77679 0.89826 -2.17893 2.97097 -0.10622 0.48091 -1.58154 2.53661 2.69395 0.63151 -1.53353 -1.52513 2.69561 0.53057 -2.96384 0.18352 1.19685 -1.93898 -0.88285 2.26451 -1.09308 1.01798 3.10210 0.93088 3.04194 -1.15713 3.10185 -1.07027 1.01385 -1.15917 0.95923 3.03617 3.10905 -1.05573 1.02121 0.92776 3.04616 -1.16008 0.10196 2.37054 -1.94999 -3.08846 -0.81989 1.14277 1.14929 -1.99722 -1.11574 2.02094 -3.12043 0.01625 0.85802 -2.32672 3.10901 -0.07573 -1.11873 1.97971 3.13715 0.00103 -0.00006 -3.13618 -3.13428 0.00576 0.00296 -3.14019 -0.00284 -3.13986 3.13327 -0.00375 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.46229 3.57620 3.29101 3.29205 2.67043 2.70414 2.30213 2.38149 2.36544 2.32744 2.39968 2.35135 2.78377 2.76711 2.58941 2.69708 2.58505 1.95903 2.95582 2.06213 2.95275 2.96503 2.96873 2.07200 2.90570 2.89248 2.06632 2.06564 2.06769 2.06836 2.06741 2.06594 2.91041 2.06214 2.07233 2.07082 2.84164 3.00969 2.07585 2.71762 2.58561 2.57620 2.04743 2.04430 2.04319 1.57004 1.58996 1.99222 2.08733 1.65446 2.23540 2.13831 2.09413 1.95963 1.81694 2.13142 1.94905 1.54112 2.00478 1.97498 2.00286 1.89649 2.01876 2.07509 1.94321 1.46770 1.84840 2.01197 1.87262 1.96422 1.89449 1.86786 1.83614 1.90028 1.90246 1.95621 1.93815 1.92750 2.30882 2.36405 1.60835 1.95305 1.92738 1.90905 1.89338 1.88493 1.89469 1.94346 1.94362 1.88431 1.89545 1.90250 1.89353 2.24906 1.98194 2.05217 2.15124 2.15228 1.97857 1.85659 1.94227 1.94668 1.90761 1.90871 1.90118 1.94975 1.97755 1.83266 1.98436 1.89604 1.80942 2.17222 2.16351 1.94745 2.22361 2.01237 2.04626 1.98232 2.14932 2.15153 1.96091 2.08957 2.23270 1.94413 2.09440 2.24465 0.57023 2.26293 -1.60267 -0.62294 1.47683 -2.70262 -0.00387 3.13914 0.00378 3.14124 -1.10178 2.81063 1.19805 3.05679 -1.15022 0.97684 -0.40321 -2.54565 1.73342 2.02999 -0.11246 -2.11657 -0.06013 -2.24400 1.96083 -2.23392 1.86540 -0.21296 -2.96792 0.11260 -0.62826 2.45227 -1.18402 1.10352 2.76383 1.47730 -2.51835 -0.85803 -0.19790 2.99249 -2.89226 0.29813 2.52920 0.19524 -1.74460 -1.91064 2.03859 0.09875 0.12116 -2.21280 2.13055 -1.42920 1.77680 0.89826 -2.17892 2.97097 -0.10622 0.48091 -1.58153 2.53661 2.69395 0.63151 -1.53353 -1.52513 2.69561 0.53057 -2.96383 0.18352 1.19686 -1.93897 -0.88284 2.26452 -1.09308 1.01799 3.10210 0.93088 3.04195 -1.15712 3.10186 -1.07026 1.01385 -1.15917 0.95923 3.03617 3.10905 -1.05573 1.02121 0.92776 3.04617 -1.16008 0.10195 2.37053 -1.95000 -3.08847 -0.81989 1.14276 1.14929 -1.99722 -1.11574 2.02094 -3.12043 0.01625 0.85802 -2.32672 3.10901 -0.07573 -1.11873 1.97971 3.13715 0.00103 -0.00006 -3.13618 -3.13428 0.00576 0.00296 -3.14019 -0.00284 -3.13986 3.13327 -0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000052 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.749309e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 17 17 17 18 18 18 20 21 21 21 22 22 22 23 23 25 25 26 27 12 15 26 27 13 21 16 19 19 20 24 24 12 14 16 13 20 28 13 29 16 15 19 30 17 18 31 32 33 34 35 36 22 37 38 39 23 24 40 25 26 27 41 42 43 1.8322 1.8924 1.7415 1.7421 1.4131 1.431 1.2182 1.2602 1.2517 1.2316 1.2699 1.2443 1.4731 1.4643 1.3703 1.4272 1.3679 1.0367 1.5642 1.0912 1.5625 1.569 1.571 1.0965 1.5376 1.5306 1.0934 1.0931 1.0942 1.0945 1.094 1.0932 1.5401 1.0912 1.0966 1.0958 1.5037 1.5927 1.0985 1.4381 1.3682 1.3633 1.0835 1.0818 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 26 13 12 12 14 13 13 20 1 1 1 10 10 13 3 3 3 11 11 12 10 10 10 15 15 19 1 1 1 14 14 17 4 4 10 15 15 15 31 31 32 15 15 15 34 34 35 5 5 6 7 7 11 3 3 3 37 37 38 20 20 20 23 23 24 22 22 25 8 8 9 23 23 27 2 2 23 2 2 25 1 2 3 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 27 21 14 16 16 20 28 28 10 13 29 13 29 29 11 12 16 12 16 16 15 19 30 19 30 30 14 17 18 17 18 18 10 13 13 31 32 33 32 33 33 34 35 36 35 36 36 6 14 14 11 22 22 37 38 39 38 39 39 23 24 40 24 40 40 25 26 26 9 22 22 27 41 41 23 42 42 25 43 43 89.9564 91.0982 114.1459 119.5955 94.7938 128.0789 122.5161 119.9849 112.2787 104.1028 122.1211 111.6725 88.2997 114.8654 113.158 114.7554 108.6609 115.6662 118.894 111.3382 84.0931 105.9055 115.2773 107.2931 112.5414 108.5465 107.0205 105.2028 108.878 109.003 112.0824 111.0477 110.4374 132.2854 135.4502 92.1517 111.9015 110.4305 109.3806 108.4825 107.9986 108.558 111.3519 111.3611 107.9629 108.6013 109.0052 108.4915 128.8616 113.5569 117.5805 123.257 123.3165 113.3638 106.3748 111.2841 111.5366 109.2981 109.361 108.9295 111.7122 113.3051 105.0039 113.6951 108.635 103.6724 124.459 123.96 111.5804 127.4034 115.3003 117.2423 113.5785 123.1468 123.2739 112.3518 119.7238 127.9244 111.3905 120.0002 128.6088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 15 15 15 12 12 12 27 27 26 26 21 21 21 13 13 13 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 28 28 28 13 13 28 28 1 1 1 10 10 10 29 29 29 3 3 11 11 12 12 10 10 10 19 19 19 30 30 30 10 10 15 15 30 30 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 7 7 7 11 11 11 20 20 24 24 40 40 20 20 23 23 40 40 22 22 26 26 22 22 25 25 23 23 41 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 12 12 12 15 15 15 26 26 27 27 13 13 13 21 21 21 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 13 13 13 13 13 13 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 10 13 29 14 17 18 23 42 25 43 11 12 16 37 38 39 1 13 29 1 13 29 15 19 30 15 19 30 4 13 4 13 3 12 16 3 12 16 7 22 7 22 3 11 16 3 11 16 3 11 16 4 10 4 10 4 10 1 17 18 1 17 18 1 17 18 5 6 5 6 5 6 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 23 24 40 23 24 40 25 26 25 26 25 26 8 9 8 9 8 9 27 41 27 41 2 42 2 42 2 43 2 32.6716 129.6563 -91.8262 -35.6917 84.6159 -154.8489 -0.2215 179.8593 0.2164 179.9799 -63.1268 161.0376 68.6434 175.1395 -65.9044 55.9676 -23.1022 -145.8552 99.3175 116.3096 -6.4434 -121.2707 -3.4452 -128.5716 112.3473 -127.994 106.8797 -12.2015 -170.0492 6.4519 -35.9965 140.5045 -67.8399 63.2266 158.3558 84.6439 -144.2897 -49.1605 -11.3377 171.4582 -165.7148 17.0811 144.9127 11.1868 -99.9581 -109.4711 116.803 5.6581 6.9423 -126.7837 122.0714 -81.8873 101.8028 51.4665 -124.8435 170.224 -6.0859 27.554 -90.6153 145.3368 154.3522 36.1829 -87.8649 -87.3835 154.4472 30.3993 -169.8155 10.5147 68.5744 -111.0953 -50.5835 129.7467 -62.6289 58.3262 177.737 53.3354 174.2906 -66.2987 177.7231 -61.3217 58.0891 -66.4158 54.96 173.96 178.1353 -60.4889 58.5111 53.1566 174.5324 -66.4676 5.842 135.8217 -111.7263 -176.9558 -46.9761 65.4759 65.8496 -114.4321 -63.9272 115.7912 -178.7875 0.9309 49.1609 -133.3112 178.1333 -4.3388 -64.0986 113.4293 179.7452 0.0591 -0.0036 -179.6897 -179.5809 0.3302 0.1694 -179.9195 -0.1627 -179.9005 179.5229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 43 43 43 1.00e+00 60 F 0.000000 7.161392 0.000000 4.067341 7.737232 0.000000 4.401494 9.287311 3.362122 0.000000 4.843153 11.872699 6.623015 4.865867 0.000000 4.773292 11.618788 5.184802 4.132846 2.265963 0.000000 3.244777 4.777372 3.200571 5.222262 7.736053 7.035702 0.000000 5.734545 6.204672 4.264739 4.311710 8.675757 8.100728 4.137437 0.000000 6.949807 4.761131 5.566364 6.464655 10.605275 9.996356 4.481896 2.253949 0.000000 2.615750 8.924448 3.027545 2.368121 3.658981 2.792911 4.417423 5.499298 7.284461 0.000000 3.253416 6.227800 2.392287 3.128058 6.637322 5.967167 2.288243 2.640909 4.107163 3.205196 0.000000 1.832164 7.738802 2.420331 3.305060 4.806657 3.930199 3.108729 5.178869 6.606868 1.473107 2.577000 0.000000 2.975054 7.352501 1.413132 2.576560 5.757649 4.747222 2.824487 3.802299 5.361541 2.116574 1.427231 1.564154 0.000000 2.756900 9.630076 4.480974 3.166486 2.374587 2.419868 5.398297 6.499962 8.321088 1.464290 4.295913 2.538664 3.461588 0.000000 1.892442 9.010023 5.007380 4.439976 3.061570 3.473044 5.058149 6.988641 8.520623 2.421832 4.588204 2.633038 3.952772 1.569029 0.000000 3.363065 8.621357 2.520156 1.218236 4.628725 3.737049 4.270363 4.364409 6.311457 1.370259 2.470105 2.094047 1.562530 2.548863 3.598391 0.000000 2.797973 9.772804 5.537362 5.527790 3.324178 3.414963 5.720831 8.189690 9.610282 3.248166 5.641590 3.267809 4.789366 2.576845 1.537631 4.591427 0.000000 2.794739 9.350128 6.339392 5.290842 3.255086 4.494669 5.981468 7.630053 9.137606 3.699135 5.484809 3.995125 5.140107 2.555336 1.530634 4.671668 2.520077 0.000000 4.163349 11.159108 5.432572 3.981718 1.260231 1.251739 6.800232 7.830483 9.736664 2.564498 5.698342 3.757981 4.678112 1.570983 2.611455 3.599003 2.890831 3.375688 0.000000 3.456135 4.926167 3.073566 4.490617 7.597062 6.986467 1.231627 2.954335 3.612861 4.223250 1.367947 3.209282 2.450962 5.227708 5.150765 3.745494 6.081711 5.972710 6.688370 0.000000 5.319552 8.196544 1.430970 3.452540 7.475933 5.977050 4.122997 3.854516 5.208279 3.996731 2.931686 3.715648 2.387254 5.438916 6.194867 3.083199 6.832313 7.451155 6.299054 3.701590 0.000000 4.651815 4.050624 4.393856 5.348343 8.728354 8.309137 2.443897 2.424406 2.428802 5.516898 2.431922 4.661404 3.788494 6.405468 6.331504 4.865558 7.398464 6.907657 7.914824 1.540124 4.671752 0.000000 5.417916 2.591786 5.390114 6.785731 9.874422 9.459455 2.799868 3.725548 2.781320 6.690292 3.741172 5.630766 4.960901 7.548591 7.238402 6.194563 8.158822 7.771953 9.069577 2.519269 5.745079 1.503729 0.000000 5.825017 4.999567 4.621561 5.298533 9.364185 8.804838 3.669047 1.269855 1.244279 6.083732 2.927240 5.472478 4.233370 7.089089 7.326947 5.119278 8.457120 7.951748 8.509478 2.617139 4.397762 1.592662 2.592812 0.000000 6.228279 2.574041 5.579367 7.559906 10.753084 10.090690 3.162613 4.456948 3.110278 7.388053 4.482187 6.206142 5.503569 8.393003 8.087458 6.902972 8.829911 8.788493 9.848566 3.225050 5.854318 2.603175 1.438104 3.280167 0.000000 5.869961 1.741526 6.577781 7.713938 10.405425 10.241078 3.725837 4.745568 3.729977 7.501392 4.758625 6.452872 5.991656 8.166284 7.668075 7.125667 8.604623 7.971319 9.721688 3.568152 7.032190 2.536131 1.368245 3.648568 2.321140 0.000000 7.121686 1.742076 6.832432 8.859485 11.806752 11.223111 4.194445 5.724421 4.151369 8.548801 5.751615 7.299914 6.750878 9.476258 9.010938 8.162794 9.676866 9.621992 10.944164 4.437953 7.171659 3.772224 2.344156 4.499076 1.363265 2.486773 0.000000 4.126234 6.472078 2.945278 2.991033 7.061512 6.450836 3.135564 1.746363 3.599810 3.779701 1.036673 3.460428 2.142563 4.816428 5.303501 2.744984 6.466730 6.075822 6.170671 2.005298 3.005307 2.439541 3.905097 2.385966 4.709786 4.932829 6.017165 0.000000 2.454447 8.074744 2.472355 4.108065 5.186596 3.992750 3.367951 5.933294 7.187657 2.170876 3.356714 1.091231 2.231562 3.171644 3.117936 2.904528 3.233061 4.591767 4.077289 3.776339 3.874381 5.304552 6.102274 6.135445 6.462302 6.961925 7.493605 4.281112 0.000000 3.173318 9.639438 4.934992 2.911348 2.575756 3.150540 5.700162 6.197887 8.118892 2.073854 4.309528 3.177344 3.756530 1.096453 2.181392 2.645174 3.465901 2.578410 2.163007 5.317748 5.717554 6.290069 7.521223 6.874706 8.501857 8.074196 9.602200 4.634535 4.011885 0.000000 3.017888 9.800465 4.920085 5.371076 3.746386 3.118754 5.477619 8.062383 9.455843 3.019773 5.462428 2.913251 4.423183 2.794574 2.194140 4.354959 1.093449 3.484922 3.001742 5.918005 6.229671 7.347349 8.102741 8.332361 8.624363 8.690572 9.511847 6.327091 2.562350 3.842298 0.000000 2.956004 9.481589 6.106820 6.397417 4.266551 4.496057 5.768016 8.632403 9.856398 4.113157 6.068571 3.819069 5.367317 3.524536 2.175445 5.400425 1.093087 2.777917 3.961491 6.281450 7.469610 7.545854 8.126460 8.752935 8.768495 8.440775 9.483437 6.955934 3.707845 4.311542 1.774341 0.000000 3.778989 10.820151 6.347295 5.955659 2.720060 3.174970 6.775184 8.999137 10.538246 3.816265 6.516555 4.156072 5.610127 2.859340 2.162900 5.165439 1.094175 2.736353 2.611773 7.066840 7.570175 8.361424 9.183098 9.357921 9.890925 9.615288 10.754652 7.271432 4.137795 3.667602 1.769809 1.775772 0.000000 3.043038 9.169074 6.929679 6.247199 4.145485 5.343349 6.143443 8.208354 9.514798 4.525448 6.025775 4.533930 5.770264 3.518629 2.181922 5.531282 2.726756 1.094528 4.297342 6.291644 8.127274 7.184519 7.862625 8.380434 8.853297 7.917033 9.554506 6.693684 5.007997 3.645053 3.759119 2.535164 3.007711 0.000000 2.936841 8.943856 6.353445 4.982911 3.750577 5.020525 5.853100 7.015671 8.546335 3.831097 5.135325 4.166420 5.033489 2.815272 2.181655 4.518305 3.481119 1.094024 3.861488 5.650041 7.341608 6.391780 7.320760 7.366449 8.454360 7.467941 9.307748 5.586681 4.960122 2.427835 4.341397 3.757959 3.767671 1.777302 0.000000 3.762227 10.435302 6.987580 5.616416 2.551990 4.238524 6.968454 8.404096 10.039920 4.122105 6.308857 4.698059 5.837641 2.747028 2.137792 5.135514 2.782736 1.093246 3.052886 6.923636 8.046974 7.878217 8.808365 8.831331 9.825210 9.034202 10.690283 6.839746 5.234445 2.722928 3.764810 3.187966 2.551394 1.781158 1.775037 0.000000 6.089970 8.585019 2.029515 4.456128 8.241919 6.553432 4.640410 4.664346 5.699829 4.819381 3.868638 4.436030 3.288820 6.277795 6.980479 4.057682 7.444698 8.314626 7.023170 4.415779 1.091239 5.370437 6.261698 5.064875 6.127249 7.591316 7.383826 3.999791 4.353714 6.661231 6.725188 8.047306 8.185258 8.946530 8.285822 8.903797 0.000000 5.642317 9.086342 2.095121 2.863342 7.055236 5.531526 4.971472 4.175044 5.835613 3.856485 3.404682 3.989024 2.724916 5.218392 6.220639 2.818296 6.906936 7.437087 5.907694 4.433895 1.096632 5.355669 6.568112 4.967173 6.810582 7.813762 8.149551 3.310516 4.244660 5.414411 6.335297 7.669232 7.517982 8.226052 7.307087 7.908302 1.784482 0.000000 5.522566 7.507824 2.097572 3.698029 8.051942 6.768869 3.906043 2.884958 4.160275 4.525591 2.618866 4.158394 2.654230 5.911761 6.594298 3.459809 7.394122 7.721199 6.938125 3.257885 1.095831 3.920219 5.014681 3.407704 5.157697 6.321754 6.503698 2.425691 4.488486 6.036455 6.900595 7.967534 8.183587 8.368679 7.472790 8.392737 1.784522 1.784134 0.000000 4.475270 4.332523 4.956380 5.269230 8.384893 8.247345 3.041140 2.668850 3.027807 5.482936 2.683155 4.790817 4.070960 6.155303 6.040941 4.879591 7.245956 6.392236 7.701199 2.110601 5.299943 1.098492 2.126860 2.137832 3.475350 2.620806 4.464888 2.598499 5.584683 5.887906 7.352560 7.386070 8.154037 6.665423 5.748722 7.352748 6.122763 5.830908 4.592277 0.000000 6.372153 3.621353 5.023167 7.297470 10.715835 9.837677 3.153422 4.305745 3.072363 7.203156 4.336288 6.037697 5.202136 8.344381 8.178147 6.649502 8.856237 9.036747 9.725276 3.224371 5.161558 2.900503 2.223945 3.252823 1.083454 3.342169 2.157102 4.551077 6.197584 8.520463 8.526459 8.881569 9.908519 9.186548 8.760578 10.033590 5.294290 6.166481 4.489203 3.938224 0.000000 5.788482 2.464027 7.014217 7.713352 10.155367 10.224346 4.219433 4.963233 4.245092 7.523910 4.968269 6.597187 6.231643 8.016969 7.475121 7.188720 8.508711 7.576253 9.585818 3.940911 7.512438 2.900025 2.204963 4.022114 3.370933 1.081798 3.539913 5.093443 7.219392 7.815511 8.727311 8.331592 9.467135 7.494350 6.980767 8.621952 8.182693 8.193301 6.814868 2.543755 4.350617 0.000000 7.960782 2.467265 7.444940 9.711849 12.660414 11.967406 4.960558 6.588962 4.907485 9.351913 6.619932 8.055923 7.521212 10.329686 9.849572 8.986788 10.411724 10.523781 11.758676 5.319868 7.747021 4.765897 3.392194 5.373131 2.206132 3.540262 1.081207 6.907629 8.137204 10.520110 10.179235 10.186024 11.500305 10.427590 10.267836 11.590706 7.822025 8.769841 7.118357 5.518885 2.633074 4.569207 0.000000 0.3291074 0.0901508 0.0788633 1 -2052.08588016 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.16D-14 1.00D-09 XBig12= 2.20D+02 4.09D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.16D-14 1.00D-09 XBig12= 4.58D+01 1.45D+00. 129 vectors produced by pass 2 Test12= 4.16D-14 1.00D-09 XBig12= 6.46D-01 7.94D-02. 129 vectors produced by pass 3 Test12= 4.16D-14 1.00D-09 XBig12= 3.75D-03 4.04D-03. 129 vectors produced by pass 4 Test12= 4.16D-14 1.00D-09 XBig12= 7.75D-06 2.10D-04. 108 vectors produced by pass 5 Test12= 4.16D-14 1.00D-09 XBig12= 1.02D-08 7.15D-06. 43 vectors produced by pass 6 Test12= 4.16D-14 1.00D-09 XBig12= 1.16D-11 2.41D-07. 3 vectors produced by pass 7 Test12= 4.16D-14 1.00D-09 XBig12= 1.29D-14 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 799 with 132 vectors. Isotropic polarizability for W= 0.000000 298.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT38561.400S 2021-10-18T06:10:50.000 -19.07763 -19.07241 -19.05814 -19.05650 -14.36132 -14.34022 -10.28910 -10.28560 -10.28405 -10.26252 -10.25059 -10.24458 -10.23056 -10.22463 -10.21245 -10.20538 -10.20180 -10.18978 -10.18940 -10.18292 -10.17294 -10.17203 -7.96099 -7.92893 -5.92498 -5.92139 -5.91808 -5.89372 -5.89082 -5.88371 -1.06113 -1.03610 -1.02386 -1.00717 -0.99181 -0.96707 -0.92442 -0.90387 -0.90244 -0.86893 -0.82210 -0.77576 -0.76020 -0.72360 -0.71731 -0.69819 -0.68692 -0.68447 -0.63987 -0.62023 -0.57381 -0.55981 -0.55233 -0.53879 -0.53276 -0.52091 -0.51046 -0.49747 -0.48598 -0.47276 -0.47117 -0.46355 -0.45371 -0.44315 -0.43785 -0.43303 -0.42358 -0.41786 -0.41130 -0.40681 -0.40094 -0.39622 -0.38914 -0.38620 -0.38396 -0.37885 -0.37487 -0.37034 -0.36703 -0.36257 -0.36058 -0.35565 -0.35322 -0.34344 -0.33978 -0.33535 -0.33290 -0.32551 -0.31250 -0.29558 -0.26351 -0.25804 -0.25548 -0.24610 -0.24254 -0.23624 -0.23096 -0.22591 -0.21863 -0.21408 -0.21134 -0.20340 -0.19951 -0.00140 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0.93969 0.94270 0.94720 0.95411 0.96523 0.96971 0.97676 0.98194 0.98723 0.99710 1.00592 1.01532 1.02257 1.02988 1.03448 1.04146 1.05216 1.05552 1.06159 1.07906 1.08910 1.09524 1.10955 1.11246 1.11543 1.12702 1.13312 1.14283 1.15068 1.15643 1.16910 1.17209 1.19365 1.20340 1.21797 1.23661 1.24644 1.25419 1.28066 1.28354 1.29775 1.32855 1.33658 1.34296 1.34858 1.36699 1.38166 1.38619 1.41024 1.41832 1.44181 1.45330 1.45694 1.47264 1.48509 1.48753 1.51217 1.54666 1.56019 1.56681 1.57587 1.59764 1.59977 1.60185 1.63561 1.64263 1.65390 1.65899 1.67209 1.69259 1.70118 1.71104 1.71790 1.72206 1.73065 1.74434 1.75102 1.77221 1.77697 1.78392 1.79256 1.79996 1.80167 1.81935 1.82674 1.83809 1.84548 1.85006 1.85361 1.86127 1.86429 1.86968 1.87846 1.88651 1.89336 1.89878 1.90681 1.90912 1.92108 1.93598 1.93942 1.94642 1.94986 1.95398 1.95645 1.96598 1.97196 1.97829 1.98325 1.99223 1.99720 2.00164 2.01311 2.02204 2.02825 2.03381 2.04015 2.04688 2.06138 2.06590 2.07483 2.08491 2.09815 2.10669 2.11004 2.11364 2.12199 2.13505 2.13893 2.14552 2.15445 2.15855 2.17026 2.17417 2.20408 2.20912 2.22149 2.22941 2.24101 2.26040 2.28872 2.29357 2.30831 2.32771 2.33878 2.34805 2.35937 2.37739 2.38119 2.39956 2.41147 2.42709 2.43652 2.45420 2.45670 2.46577 2.48449 2.49251 2.49867 2.50210 2.53640 2.54090 2.54552 2.56035 2.57375 2.57854 2.58895 2.59189 2.60999 2.61414 2.62314 2.62815 2.64146 2.65195 2.66509 2.67448 2.67948 2.68722 2.69932 2.71464 2.72715 2.73012 2.74277 2.75166 2.75887 2.76391 2.77585 2.79222 2.80882 2.82124 2.83218 2.85010 2.85388 2.87479 2.87946 2.89224 2.90596 2.91078 2.92266 2.92690 2.93856 2.94062 2.96442 2.97392 2.99805 3.00634 3.02973 3.06859 3.07130 3.10031 3.12981 3.15243 3.16805 3.17919 3.20210 3.21056 3.22237 3.23121 3.25639 3.26386 3.36479 3.39637 3.42315 3.42635 3.43326 3.43559 3.43905 3.44753 3.48849 3.49631 3.51181 3.65566 3.90683 3.94174 3.96387 3.97272 4.08757 4.14979 4.17521 4.18407 4.21385 4.26059 4.28053 4.29173 4.33403 4.39178 4.42955 4.45873 4.46129 4.48261 4.54054 4.55675 4.61597 4.63882 4.66251 4.73475 4.78116 4.79856 4.93147 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 38 39 40 41 42 43 S S O O O O O O O N N C C C 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 H H H H 0.035471 0.195483 -0.517612 -0.544445 -0.653334 -0.647883 -0.572116 -0.638709 -0.612684 -0.433811 -0.553332 -0.037327 0.316051 0.019110 -0.138671 0.586532 -0.298865 -0.315094 0.529969 0.597547 -0.099661 -0.352273 0.198403 0.556731 -0.044121 -0.370198 -0.330733 0.301214 0.144722 0.107934 0.111672 0.109418 0.120357 0.108409 0.111502 0.128986 0.124855 0.115664 0.116556 0.144800 0.099036 0.138169 0.142275 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O O O O O O N N C C C C C C C C C C C C C C C C 0.035471 0.195483 -0.517612 -0.544445 -0.653334 -0.647883 -0.572116 -0.638709 -0.612684 -0.433811 -0.252118 0.107395 0.316051 0.127044 -0.138671 0.586532 0.042583 0.033803 0.529969 0.597547 0.257414 -0.207473 0.198403 0.556731 0.054915 -0.232028 -0.188458 -2.00000 330.895 21.306 316.542 22.611 1.950 247.215 362.830 26.470 372.358 35.054 1.615 317.844 -3.3294 -0.0015 0.0005 0.0006 7.4610 9.0610 19.1851 25.5059 33.1490 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3512 25.3087 33.0375 44.2154 54.1877 58.2979 66.6843 76.3846 87.7437 93.3003 109.8573 121.8996 137.4575 141.9693 149.6464 169.1196 201.4210 213.0998 224.9675 239.9037 260.0371 268.6710 285.4562 291.0131 300.6097 312.1176 317.2283 338.5760 362.3849 366.4363 379.2955 388.8017 403.2038 457.3619 472.0325 496.8689 532.3534 568.3652 580.4608 610.7090 622.5661 652.1979 656.6207 671.9575 686.2091 704.4556 743.1827 753.3899 767.5660 783.9532 786.7496 808.3051 816.0489 839.0596 842.6132 857.2532 864.1137 884.9326 896.9249 905.4310 912.1495 935.9990 957.9054 959.7176 982.0084 1006.7065 1021.3167 1035.2619 1095.4093 1108.1156 1112.6548 1114.9959 1152.5354 1174.5263 1186.1759 1189.3472 1193.3154 1200.7901 1218.0433 1228.8766 1230.5726 1262.3288 1263.6177 1283.7317 1294.1921 1305.0431 1350.5447 1370.2337 1372.3123 1383.9102 1403.6621 1422.3294 1423.6723 1480.6045 1485.5771 1486.4115 1494.9930 1498.1341 1505.0142 1515.8117 1519.4744 1557.7099 1606.1019 1706.7185 1721.2347 1750.5540 1821.9647 3028.8755 3039.9698 3044.8932 3051.9297 3054.7309 3096.4935 3112.7408 3120.6453 3127.7672 3133.3163 3135.1731 3147.1636 3176.5433 3225.6393 3254.9787 3265.2376 6.7839 7.9333 9.6428 5.8212 11.3589 6.7942 9.9635 5.9161 7.6324 6.2603 4.5215 8.5952 8.3990 7.3832 3.1121 2.2394 6.0952 2.2312 3.8915 2.9490 1.4618 3.2090 4.5645 4.5899 7.4595 1.1654 6.5858 6.6176 4.8442 4.5573 3.9424 9.6211 7.4071 4.6940 5.1768 8.3136 6.2920 6.0463 4.5972 5.1033 6.7652 4.6099 5.2918 4.8772 1.3792 5.6077 3.0075 5.0646 5.9756 6.8735 1.9552 4.4312 5.6113 2.5206 4.9373 4.9929 3.9978 1.3642 2.4617 4.3712 4.9300 4.1490 2.7295 1.6179 2.8291 3.2003 3.6775 1.3933 6.4154 1.1216 4.1306 4.1489 1.8518 1.2640 1.2832 1.7448 2.5704 2.2415 1.6890 2.0877 1.7185 1.5504 1.5032 1.6524 3.2031 2.3395 1.6335 5.6422 6.8518 3.9640 1.2527 2.8739 1.2454 6.4738 1.0457 1.1433 1.0516 1.0506 1.0513 1.0505 1.0560 1.7097 6.1843 11.7273 11.5954 7.2195 12.5957 1.0329 1.0825 1.0349 1.0553 1.0620 1.1054 1.0875 1.1035 1.1026 1.1035 1.1030 1.1028 1.0845 1.0906 1.0941 1.0985 0.0013 0.0030 0.0062 0.0067 0.0197 0.0136 0.0261 0.0203 0.0346 0.0321 0.0322 0.0753 0.0935 0.0877 0.0411 0.0377 0.1457 0.0597 0.1160 0.1000 0.0582 0.1365 0.2191 0.2290 0.3972 0.0669 0.3905 0.4470 0.3748 0.3605 0.3342 0.8569 0.7095 0.5785 0.6796 1.2093 1.0506 1.1508 0.9126 1.1214 1.5449 1.1553 1.3443 1.2975 0.3826 1.6396 0.9787 1.6937 2.0743 2.4889 0.7131 1.7058 2.2016 1.0455 2.0654 2.1618 1.7588 0.6294 1.1668 2.1114 2.4167 2.1416 1.4757 0.8780 1.6074 1.9110 2.2601 0.8798 4.5355 0.8114 3.0129 3.0390 1.4493 1.0273 1.0637 1.4542 2.1566 1.9042 1.4764 1.8575 1.5333 1.4556 1.4142 1.6044 3.1610 2.3476 1.7555 6.2414 7.6026 4.4730 1.4542 3.4255 1.4873 8.3615 1.3597 1.4882 1.3847 1.3893 1.4030 1.4222 1.4365 2.4443 9.3991 20.1267 20.2402 13.0349 24.6350 5.5832 5.8940 5.6531 5.7912 5.8385 6.2445 6.2080 6.3318 6.3556 6.3829 6.3879 6.4356 6.4473 6.6858 6.8299 6.9003 1.4277 0.5882 7.7797 1.9813 0.7065 2.7860 1.1329 6.0561 7.8759 5.9488 4.2508 12.0816 15.1014 3.0337 15.4483 16.7728 20.6696 3.6262 18.3236 3.9354 6.3719 9.8345 16.9200 15.0465 5.8045 3.1564 2.3531 0.5801 4.4369 1.4133 1.4274 26.4399 22.1727 1.1623 5.7305 18.2507 29.3974 37.7518 18.5516 16.7494 5.7543 71.6451 37.5604 4.8766 3.9809 50.2105 121.7160 15.5743 41.1637 80.4857 41.8406 60.7910 56.9672 52.5617 60.9946 0.5961 15.8005 10.7189 44.5490 58.6910 27.2794 34.2317 8.0167 10.0756 15.7621 16.0708 1.7295 3.9924 324.7437 10.1748 80.2750 88.2559 89.6762 44.2678 7.0333 43.9068 13.5042 18.2685 31.3782 11.7325 76.0230 12.6777 60.6412 8.0568 202.1505 75.4109 151.9319 280.4727 391.2329 291.1785 23.6345 3.1609 26.7895 32.0793 1.4643 4.3249 2.0232 2.8475 7.9989 15.2055 33.2495 987.1217 1.7122 502.7963 651.7280 535.9406 773.1915 69.3158 18.2709 30.5076 45.7290 26.5957 46.5525 36.1910 38.9315 24.1147 31.6211 22.5789 35.9997 818.6447 7.1201 1.6528 2.1985 0.03 -0.03 0.07 -0.04 0.07 -0.15 -0.03 -0.09 -0.09 -0.03 0.06 -0.10 0.01 0.08 0.01 -0.01 0.02 -0.04 -0.00 -0.07 0.02 0.09 -0.08 0.07 0.06 -0.10 0.24 -0.00 0.00 -0.04 0.00 -0.03 -0.03 0.01 -0.05 -0.01 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