Gaussian 16 GINC-PERUTZ STUDENT NEW-compoundopt 6-31G** ES64L-G16RevA.03 27-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (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 342.26459999999975 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;6;7;8;2;3;4;5;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.841,.76,1.071;-2.167,-2.296,-1.812;-5.127,1.317,-.886;-5.179,-.781,.005;1.738,-1.707,1.727;-2.531,-.944,.088;.553,-1.627,-.265;4.072,-1.834,.322;-1.497,-.947,1.127;-2.504,1.424,.557;-3.065,.323,-.369;-.754,-2.001,.294;-1.922,-1.873,-.705;-3.328,1.668,1.828;-2.303,2.739,-.199;-4.555,.196,-.382;1.705,-1.511,.513;2.937,-1.131,-.294;3.126,.368,-.325;2.534,1.105,-1.337;3.886,.975,.661;2.709,2.489,-1.365;4.06,2.359,.633;4.983,-2.185,-.504;3.471,3.116,-.38;-1.872,-1.281,2.098;-2.732,.458,-1.407;-.719,-2.992,.76;-2.818,2.359,2.509;-4.298,2.12,1.591;-3.526,.741,2.378;-1.818,3.493,.432;-1.684,2.604,-1.094;-3.261,3.159,-.524;.631,-1.44,-1.262;2.794,-1.497,-1.322;1.937,.628,-2.109;4.343,.412,1.469;2.249,3.078,-2.154;4.651,2.848,1.402;5.873,-2.72,-.14;4.946,-1.982,-1.588;3.606,4.193,-.401; g16 /usr/local/g16/l1.exe "/home/student/Silvia/metampicillin_-1/geom/Gau-680391.inp" -scrdir="/home/student/Silvia/metampicillin_-1/geom/" NProcShared=48 Mem=54Gb 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 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 9 10 13 16 16 17 9 11 13 12 17 35 18 24 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 19 36 20 21 22 37 23 38 25 39 25 40 41 42 43 1.8296 1.863 1.2101 1.3557 1.2222 1.2302 1.4658 1.4489 1.3648 1.4699 1.3949 1.0174 1.4703 1.2788 1.5352 1.0932 1.5441 1.5343 1.5301 1.4955 1.0984 1.5423 1.0957 1.0961 1.0961 1.0959 1.0963 1.0965 1.0953 1.521 1.5112 1.1005 1.3848 1.385 1.3953 1.0862 1.3952 1.0857 1.3943 1.0868 1.395 1.0862 1.1004 1.1035 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 12 12 17 18 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 22 19 19 23 20 20 25 21 21 25 8 8 41 22 22 23 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 11 13 13 17 35 35 24 6 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 6 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 7 18 18 17 19 36 19 36 36 20 21 21 22 37 37 23 38 38 25 39 39 25 40 40 41 42 42 23 43 43 91.1987 119.0345 95.4909 125.1983 122.9137 119.1841 117.9019 114.2381 103.257 116.7706 115.8012 87.6044 112.845 115.9901 103.6289 107.911 108.9883 114.523 111.3592 110.0709 107.4849 107.199 107.0857 115.3246 111.6489 107.7145 117.5164 113.9501 111.3139 85.8688 113.9324 112.0092 132.7733 135.7959 91.0349 111.4119 111.2077 112.2259 106.6274 107.7895 107.3043 111.3962 111.8158 111.1768 107.7413 107.0964 107.3825 124.2858 110.6954 125.0187 124.008 122.7977 113.1902 106.4705 112.7255 109.4287 111.1006 107.8944 109.0851 119.3029 119.2588 121.4382 119.2703 121.3732 119.3565 119.2685 122.2451 118.4804 120.028 119.9385 120.0333 120.0137 120.0166 119.9694 119.7332 124.0649 116.2013 119.9813 120.0276 119.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 35 35 35 12 12 35 35 24 24 24 18 18 1 1 1 6 6 6 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 27 27 7 7 9 9 28 28 5 5 5 7 7 7 8 8 17 17 36 36 18 18 21 21 18 18 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 40 8 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 24 24 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 41 6 12 26 11 14 15 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 17 19 36 41 42 7 13 28 7 13 28 7 13 28 6 16 27 6 16 27 6 16 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 2 6 2 6 2 6 8 19 36 8 19 36 20 21 20 21 20 21 22 37 22 37 23 38 23 38 25 39 25 39 25 40 25 40 23 43 23 43 22 43 22 43 42 31.3834 125.4409 -92.4606 -36.3973 85.4192 -155.0671 -18.9963 -135.9519 106.7701 116.7009 -0.2547 -117.5327 -8.0568 -132.5957 112.0406 -129.7575 105.7037 -9.6601 -173.1892 0.2534 -41.5472 131.8954 73.5311 171.7241 -60.4349 -106.3033 -8.1103 119.7308 -0.0565 179.2239 179.7799 -0.9398 147.1669 -90.771 30.8048 -179.8442 0.4521 11.4921 -103.4237 144.3034 115.1407 0.225 -112.0479 -130.5349 114.5494 2.2765 30.5227 149.9978 -86.6351 -86.7636 32.7114 156.0785 147.5434 -92.9815 30.3856 57.6241 176.4303 -63.3564 172.4356 -68.7581 51.4552 -61.2016 57.6047 177.818 -60.9671 59.6543 179.6659 -174.6789 -54.0575 65.9541 57.1965 177.8179 -62.1705 -175.9042 4.009 64.4632 -115.6235 -60.9602 118.9531 54.5092 -118.5853 172.8531 -0.2414 -72.9741 113.9314 34.552 -88.5333 151.9366 -144.7383 92.1764 -27.3537 150.7122 -29.3923 -89.8752 90.0204 28.9417 -151.1627 -179.9972 -0.0203 0.1096 -179.9135 -179.9643 -0.874 -0.071 179.0192 -0.1119 -179.9765 179.9107 0.0461 0.0347 179.8045 -179.0899 0.6799 0.0777 -179.914 179.9422 -0.0495 -0.0389 179.9529 -179.8088 0.1829 -179.7264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00182 0.00271 0.00303 0.00330 0.00341 0.00390 0.00570 0.00589 0.00701 0.01334 0.01688 0.01758 0.02058 0.02134 0.02156 0.02159 0.02168 0.02186 0.02227 0.02262 0.02277 0.03052 0.03326 0.03589 0.03763 0.04054 0.04072 0.04454 0.04816 0.04941 0.05392 0.05459 0.05555 0.05718 0.05926 0.06141 0.06252 0.06772 0.07138 0.07368 0.07516 0.07757 0.07958 0.08737 0.09198 0.10104 0.11390 0.13851 0.15275 0.15666 0.15811 0.15842 0.15914 0.15935 0.15990 0.15999 0.16003 0.16018 0.16073 0.16129 0.16223 0.16287 0.16795 0.17145 0.17852 0.18605 0.21164 0.21616 0.21976 0.22025 0.22329 0.22876 0.23650 0.23845 0.24391 0.25251 0.25841 0.26415 0.26577 0.27170 0.27360 0.28659 0.29386 0.29872 0.31214 0.31502 0.31767 0.32874 0.33347 0.33674 0.33875 0.33885 0.34065 0.34090 0.34121 0.34147 0.34208 0.34471 0.34508 0.34698 0.35188 0.35242 0.35263 0.35285 0.35325 0.35492 0.36449 0.38023 0.42392 0.43118 0.45163 0.45614 0.46275 0.46673 0.47605 0.47878 0.49292 0.57348 0.73925 0.89660 0.90779 0.99528 -1.25506702e-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 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 D121 D122 3.47438 3.58203 2.29369 2.38197 2.36489 2.31818 2.77864 2.77235 2.60891 2.70623 2.57989 1.91094 2.76790 2.39946 2.95376 2.06249 2.97116 2.90501 2.89169 2.96703 2.07104 2.93951 2.06260 2.06540 2.06705 2.06607 2.06798 2.06719 2.06639 2.91899 2.88316 2.07997 2.64411 2.64926 2.64000 2.05358 2.63556 2.04917 2.63756 2.05217 2.64174 2.05247 2.06159 2.07558 2.05215 1.56560 2.07295 1.63690 2.19414 2.13814 2.05949 2.08522 2.04040 1.81710 2.05960 1.94364 1.54487 2.01536 2.03699 1.83548 1.89274 1.90678 1.96091 1.93685 1.92779 1.86108 2.01466 1.86436 1.95675 1.89373 1.86850 2.09007 2.05167 1.88180 1.46229 1.96931 1.98527 2.30293 2.36978 1.60816 1.92775 1.90447 1.95466 1.89583 1.89438 1.88543 1.94577 1.94456 1.87911 1.89695 1.90234 1.89403 2.25020 1.98030 2.05265 2.15078 2.14282 1.98923 1.89392 1.92068 1.94523 1.91190 1.89881 1.89306 2.09765 2.10377 2.08176 2.10198 2.08979 2.09141 2.09871 2.08117 2.10330 2.09566 2.08961 2.09791 2.09882 2.08940 2.09497 2.07826 2.16549 2.03943 2.08944 2.09687 2.09687 0.59874 2.27316 -1.58405 -0.61124 1.48983 -2.69123 -0.46539 -2.53436 1.67086 1.88611 -0.18287 -2.26083 0.00832 -2.17762 2.03062 -2.07181 2.02543 -0.04952 -2.89183 0.18383 -0.62433 2.45134 2.25751 -2.29670 -0.02512 -0.85616 0.87282 -3.13878 0.03465 -3.07905 -3.13527 0.03421 2.12698 -2.06444 0.03647 3.12820 -0.01176 0.39060 -1.67365 2.63412 2.22697 0.16272 -1.81270 -1.99776 2.22117 0.24575 0.44032 2.66107 -1.56220 -1.61515 0.60560 2.66552 2.50011 -1.56233 0.49759 1.02503 3.10790 -1.08867 3.04623 -1.15409 0.93253 -1.06401 1.01886 3.10548 -1.16139 0.96122 3.03607 3.10581 -1.05477 1.02008 0.91916 3.04177 -1.16657 -2.95249 0.19789 1.19502 -1.93779 -0.87984 2.27054 0.79624 -2.27504 2.89781 -0.17347 -1.42638 1.78553 0.69117 -1.40607 2.81045 -2.47817 1.70778 -0.35889 2.18026 -0.95985 -2.02209 1.12097 0.04814 -3.09198 3.14137 -0.00445 -0.00168 3.13569 3.13943 -0.00725 -0.00070 3.13581 0.00261 3.14064 -3.13475 0.00328 0.00215 -3.14084 -3.13429 0.00590 -0.00115 3.13889 -3.13916 0.00088 -0.00122 -3.14127 -3.14141 0.00173 -3.14008 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 3.47438 3.58202 2.29369 2.38197 2.36489 2.31818 2.77864 2.77234 2.60891 2.70623 2.57989 1.91094 2.76790 2.39946 2.95376 2.06249 2.97116 2.90501 2.89169 2.96703 2.07104 2.93951 2.06260 2.06540 2.06705 2.06607 2.06798 2.06719 2.06639 2.91899 2.88316 2.07997 2.64411 2.64926 2.64000 2.05358 2.63556 2.04917 2.63756 2.05217 2.64174 2.05247 2.06159 2.07558 2.05215 1.56560 2.07295 1.63690 2.19414 2.13814 2.05949 2.08522 2.04040 1.81710 2.05960 1.94364 1.54487 2.01536 2.03699 1.83548 1.89274 1.90678 1.96091 1.93685 1.92779 1.86108 2.01466 1.86436 1.95675 1.89373 1.86850 2.09007 2.05167 1.88180 1.46229 1.96931 1.98527 2.30293 2.36978 1.60816 1.92775 1.90447 1.95466 1.89583 1.89438 1.88543 1.94578 1.94456 1.87911 1.89695 1.90234 1.89403 2.25020 1.98030 2.05265 2.15078 2.14282 1.98923 1.89392 1.92068 1.94523 1.91190 1.89880 1.89306 2.09765 2.10377 2.08176 2.10198 2.08979 2.09141 2.09871 2.08117 2.10329 2.09566 2.08961 2.09791 2.09882 2.08940 2.09497 2.07826 2.16549 2.03943 2.08944 2.09687 2.09687 0.59874 2.27316 -1.58405 -0.61124 1.48983 -2.69123 -0.46539 -2.53437 1.67086 1.88611 -0.18287 -2.26083 0.00832 -2.17762 2.03062 -2.07181 2.02543 -0.04951 -2.89183 0.18384 -0.62433 2.45134 2.25750 -2.29671 -0.02513 -0.85616 0.87281 -3.13879 0.03465 -3.07905 -3.13527 0.03421 2.12698 -2.06443 0.03648 3.12820 -0.01176 0.39060 -1.67365 2.63412 2.22697 0.16272 -1.81270 -1.99776 2.22117 0.24576 0.44031 2.66106 -1.56220 -1.61515 0.60560 2.66552 2.50010 -1.56233 0.49759 1.02503 3.10790 -1.08867 3.04623 -1.15409 0.93253 -1.06401 1.01886 3.10548 -1.16139 0.96122 3.03608 3.10581 -1.05477 1.02008 0.91916 3.04177 -1.16657 -2.95250 0.19788 1.19501 -1.93779 -0.87984 2.27054 0.79623 -2.27505 2.89781 -0.17347 -1.42638 1.78553 0.69115 -1.40609 2.81043 -2.47819 1.70775 -0.35892 2.18023 -0.95988 -2.02213 1.12095 0.04811 -3.09200 3.14137 -0.00444 -0.00168 3.13569 3.13943 -0.00725 -0.00070 3.13581 0.00261 3.14064 -3.13475 0.00328 0.00215 -3.14084 -3.13429 0.00590 -0.00115 3.13890 -3.13916 0.00088 -0.00122 -3.14127 -3.14141 0.00173 -3.14008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000199 0.000038 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.140814e-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 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 9 10 13 16 16 17 9 11 13 12 17 35 18 24 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 19 36 20 21 22 37 23 38 25 39 25 40 41 42 43 1.8386 1.8955 1.2138 1.2605 1.2514 1.2267 1.4704 1.4671 1.3806 1.4321 1.3652 1.0112 1.4647 1.2697 1.5631 1.0914 1.5723 1.5373 1.5302 1.5701 1.0959 1.5555 1.0915 1.093 1.0938 1.0933 1.0943 1.0939 1.0935 1.5447 1.5257 1.1007 1.3992 1.4019 1.397 1.0867 1.3947 1.0844 1.3957 1.086 1.398 1.0861 1.0909 1.0983 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 12 12 17 18 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 22 19 19 23 20 20 25 21 21 25 8 8 41 22 22 23 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 11 13 13 17 35 35 24 6 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 6 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 7 18 18 17 19 36 19 36 36 20 21 21 22 37 37 23 38 38 25 39 39 25 40 40 41 42 42 23 43 43 89.702 118.7713 93.7873 125.7149 122.5066 118.0001 119.4742 116.9066 104.112 118.0066 111.3621 88.5147 115.4718 116.7107 105.1655 108.4462 109.2506 112.3518 110.9736 110.454 106.6319 115.4316 106.8202 112.1134 108.503 107.0571 119.752 117.5521 107.8194 83.783 112.8331 113.7479 131.948 135.7783 92.1409 110.4519 109.1179 111.994 108.6229 108.5402 108.0274 111.4847 111.415 107.6652 108.6873 108.996 108.52 128.9269 113.4626 117.6082 123.2309 122.7745 113.9744 108.5137 110.0469 111.4538 109.5435 108.7936 108.4642 120.1865 120.5372 119.2762 120.4347 119.7359 119.829 120.247 119.2424 120.5099 120.0724 119.7258 120.2014 120.2533 119.7138 120.0329 119.0753 124.0736 116.851 119.7162 120.1417 120.142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 35 35 35 12 12 35 35 24 24 24 18 18 1 1 1 6 6 6 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 27 27 7 7 9 9 28 28 5 5 5 7 7 7 8 8 17 17 36 36 18 18 21 21 18 18 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 40 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 24 24 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 6 12 26 11 14 15 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 17 19 36 41 42 7 13 28 7 13 28 7 13 28 6 16 27 6 16 27 6 16 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 2 6 2 6 2 6 8 19 36 8 19 36 20 21 20 21 20 21 22 37 22 37 23 38 23 38 25 39 25 39 25 40 25 40 23 43 23 43 22 43 22 43 34.3051 130.2424 -90.7594 -35.0213 85.3607 -154.196 -26.6647 -145.2084 95.7335 108.066 -10.4777 -129.5359 0.4767 -124.7685 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 342.26459999999975 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-0.00494 0.00325 0.00986 0.02766 0.06055 0.07898 0.08626 0.10265 0.10388 0.11505 0.12421 0.13358 0.14050 0.14425 0.14877 0.15284 0.16230 0.16470 0.16745 0.16837 0.17892 0.18252 0.18474 0.19343 0.19679 0.20263 0.20576 0.21514 0.22059 0.22632 0.23463 0.24621 0.25784 0.26200 0.26710 0.28553 0.30024 0.30343 0.31387 0.31724 0.31972 0.32501 0.34615 0.35122 0.35745 0.36699 0.39075 0.40012 0.40982 0.42369 0.42760 0.45619 0.46828 0.48330 0.49472 0.50231 0.51088 0.52422 0.53280 0.53594 0.54198 0.54503 0.55282 0.55638 0.55728 0.56987 0.57198 0.58215 0.58712 0.59082 0.59813 0.60563 0.60793 0.61491 0.61633 0.61967 0.62727 0.63008 0.64647 0.64814 0.65704 0.66162 0.66520 0.67707 0.68104 0.68492 0.69412 0.69562 0.70917 0.71875 0.72783 0.73087 0.75204 0.76027 0.76700 0.78323 0.78558 0.79139 0.80107 0.80403 0.81363 0.81715 0.81925 0.83105 0.83402 0.84198 0.84400 0.84989 0.85847 0.86023 0.86277 0.86465 0.88345 0.88677 0.88822 0.89439 0.89710 0.90674 0.91185 0.92246 0.92904 0.93485 0.93694 0.94360 0.95101 0.95320 0.96161 0.96966 0.97321 0.98140 0.98895 0.99550 1.00185 1.00463 1.02039 1.03956 1.04229 1.05220 1.06200 1.07430 1.09082 1.10625 1.11012 1.11317 1.12749 1.13660 1.15332 1.15819 1.16641 1.17631 1.19001 1.19652 1.22352 1.23827 1.25292 1.27772 1.28235 1.29438 1.31534 1.33258 1.34138 1.35589 1.37293 1.40123 1.40256 1.41214 1.41410 1.41863 1.42798 1.43109 1.45578 1.45793 1.46596 1.48508 1.49000 1.51343 1.51439 1.53337 1.54275 1.55879 1.58099 1.59515 1.62462 1.64051 1.65184 1.66189 1.67124 1.68873 1.71292 1.73567 1.74869 1.75808 1.76562 1.77191 1.78216 1.78387 1.80056 1.80644 1.81983 1.82644 1.83495 1.83791 1.85103 1.85831 1.86379 1.86707 1.87769 1.87989 1.88802 1.89592 1.90348 1.91805 1.91819 1.92680 1.92787 1.93774 1.94547 1.95137 1.96575 1.97064 1.97503 1.98163 1.98786 1.99278 2.00106 2.00506 2.01097 2.02092 2.02315 2.03872 2.04768 2.05045 2.06228 2.06976 2.07358 2.08385 2.10880 2.11270 2.12134 2.13827 2.14174 2.15563 2.15930 2.17612 2.18135 2.18744 2.19584 2.21320 2.22669 2.24628 2.25555 2.27059 2.28411 2.28795 2.30375 2.31942 2.33027 2.33559 2.35198 2.35926 2.37572 2.38447 2.38637 2.39495 2.41224 2.42097 2.43670 2.44688 2.45402 2.46412 2.48321 2.49193 2.49771 2.50057 2.51148 2.52397 2.53084 2.54146 2.54877 2.55323 2.56015 2.56909 2.57521 2.59405 2.60038 2.60189 2.61102 2.63998 2.65075 2.65335 2.65939 2.67475 2.68060 2.69489 2.70787 2.71331 2.72157 2.72829 2.74130 2.75644 2.76122 2.77042 2.78258 2.79027 2.79682 2.81569 2.84521 2.85112 2.87027 2.87837 2.89793 2.90726 2.90787 2.92058 2.92322 2.94834 2.95982 2.96514 2.99943 3.01817 3.04216 3.05885 3.06390 3.07317 3.13048 3.15223 3.19250 3.19877 3.21310 3.23882 3.25235 3.25360 3.31658 3.32258 3.35469 3.39817 3.42045 3.42662 3.43718 3.44305 3.46420 3.48611 3.49509 3.51013 3.52854 3.55946 3.89627 3.91425 3.95795 3.97496 4.10033 4.13190 4.14931 4.16925 4.19512 4.22631 4.23944 4.26624 4.30672 4.37066 4.39732 4.43387 4.45684 4.48746 4.52587 4.57687 4.61611 4.67841 4.69163 4.78691 4.85253 4.89211 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 O O O O N N N C 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 H H 0.020039 -0.524431 -0.653430 -0.646692 -0.549790 -0.422326 -0.513740 -0.328823 -0.064443 -0.129348 0.017218 -0.042925 0.566840 -0.300017 -0.315008 0.530085 0.624924 -0.133419 0.122013 -0.132434 -0.110110 -0.102238 -0.103220 -0.022015 -0.097173 0.156362 0.110137 0.168008 0.111308 0.123889 0.112750 0.110491 0.113144 0.131389 0.296111 0.108497 0.104497 0.106550 0.105471 0.104701 0.127822 0.115134 0.104201 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 21.6349 8.2729 -6.7625 24.1297 -288.4076 -166.6189 -152.9384 -14.9613 7.2660 9.6304 -85.7527 36.0361 49.7166 -14.9613 7.2660 9.6304 748.0877 19.2700 -87.8415 49.7011 120.2386 -140.4134 71.4631 -4.5300 -39.6838 14.3628 -16491.3880 -2603.1338 -1037.7254 -471.8868 813.7717 -94.5074 -59.9024 316.9364 -11.2299 -2343.6182 -2234.8959 -598.2732 271.4384 29.8304 -113.9190 0 -1522.1432507 3.248E-9 2.106E-6 -63.754998,26.7919249,36.9630731,-11.1233599,5.4020596,7.1599599 C01 [X(C17H18N3O4S1)] 8.3955666 3.3445058 -2.4057837 -0.000000046 0.000000023 0.000001791 0.000000081 0.000000955 -0.000004954 0.000000016 -0.000000042 -0.000000786 0.000000036 -0.000002996 -0.000002352 0.000000058 -0.000002022 -0.000003694 0.000000115 -0.000001178 -0.000002059 -0.000000021 0.000000128 -0.000002024 0.000000064 0.000001497 -0.000003564 -0.000000085 -0.000002004 -0.000000439 -0.000000004 0.000000050 0.000001604 0.000000141 -0.000000143 -0.000000822 0.000000062 -0.000001227 -0.000002408 0.000000038 -0.000000287 -0.000003364 -0.000000070 -0.000001892 0.000002875 -0.000000035 0.000002119 0.000002534 -0.000000043 -0.000001270 -0.000001198 0.000000090 -0.000000552 -0.000002399 0.000000054 0.000001371 -0.000001826 -0.000000082 0.000000541 0.000000072 0.000000013 0.000001598 0.000002240 -0.000000087 -0.000001553 0.000000124 -0.000000122 0.000000872 0.000003944 -0.000000004 -0.000002173 0.000002230 0.000000053 0.000003211 -0.000004471 -0.000000078 -0.000000826 0.000003958 0.000000007 -0.000003562 -0.000000007 -0.000000017 0.000001489 -0.000001503 0.000000034 -0.000002744 -0.000003287 -0.000000071 -0.000001938 0.000004532 -0.000000042 -0.000001945 0.000002777 -0.000000023 -0.000003521 0.000002136 -0.000000075 0.000002178 0.000004324 -0.000000023 0.000003516 0.000001854 -0.000000060 0.000002171 0.000002292 0.000000003 0.000001511 -0.000001208 0.000000042 0.000002744 -0.000001513 0.000000008 0.000003133 0.000002138 0.000000042 -0.000002363 -0.000001211 -0.000000070 0.000001875 0.000005512 -0.000000030 -0.000003611 0.000002165 0.000000110 0.000003560 -0.000005671 0.000000102 0.000004790 -0.000003881 -0.000000080 -0.000001485 0.000005539 342.26459999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;6;7;8;2;3;4;5;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4288,1.4612,.0216;-1.8624,-2.7089,-.6154;-5.9978,-.1323,-.0485;-5.0514,-1.0501,1.7952;2.2711,-1.8831,1.3396;-2.4845,-.8378,.7004;.7383,-.9031,-.0367;4.0832,-1.9005,-.8169;-1.3738,.0129,1.1529;-3.319,1.3312,-.0369;-3.6276,-.209,.0295;-.3927,-1.1532,.8054;-1.651,-1.7907,.1497;-3.8965,2.0955,1.1653;-3.8258,1.9354,-1.3483;-5.0307,-.5036,.6695;2.0057,-1.2767,.3069;3.0865,-.8333,-.7037;3.7484,.4507,-.2126;3.6215,1.6337,-.9488;4.4903,.4596,.9768;4.2252,2.8124,-.5038;5.095,1.6361,1.4188;4.2732,-2.3891,-1.9733;4.9637,2.8159,.6805;-1.4161,.3233,2.1984;-3.6514,-.6034,-.9928;-.0394,-1.6871,1.6893;-3.5831,3.1423,1.1388;-4.9889,2.0567,1.1233;-3.5789,1.6616,2.1173;-3.6475,3.0144,-1.3878;-3.347,1.4691,-2.2143;-4.902,1.7501,-1.4048;.5834,-.4093,-.9055;2.6042,-.6286,-1.6717;3.0526,1.634,-1.8748;4.5838,-.4563,1.5498;4.1199,3.7238,-1.0847;5.6685,1.6331,2.3412;5.0168,-3.1772,-2.1003;3.7325,-2.0675,-2.8737;5.4356,3.7309,1.0261; Gaussian 16 GINC-PERUTZ STUDENT 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 0 0 0 0 0 0 342.26459999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;6;7;8;2;3;4;5;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4288,1.4612,.0216;-1.8624,-2.7089,-.6154;-5.9978,-.1323,-.0485;-5.0514,-1.0501,1.7952;2.2711,-1.8831,1.3396;-2.4845,-.8378,.7004;.7383,-.9031,-.0367;4.0832,-1.9005,-.8169;-1.3738,.0129,1.1529;-3.319,1.3312,-.0369;-3.6276,-.209,.0295;-.3927,-1.1532,.8054;-1.651,-1.7907,.1497;-3.8965,2.0955,1.1653;-3.8258,1.9354,-1.3483;-5.0307,-.5036,.6695;2.0057,-1.2767,.3069;3.0865,-.8333,-.7037;3.7484,.4507,-.2126;3.6215,1.6337,-.9488;4.4903,.4596,.9768;4.2252,2.8124,-.5038;5.095,1.6361,1.4188;4.2732,-2.3891,-1.9733;4.9637,2.8159,.6805;-1.4161,.3233,2.1984;-3.6514,-.6034,-.9928;-.0394,-1.6871,1.6893;-3.5831,3.1423,1.1388;-4.9889,2.0567,1.1233;-3.5789,1.6616,2.1173;-3.6475,3.0144,-1.3878;-3.347,1.4691,-2.2143;-4.902,1.7501,-1.4048;.5834,-.4093,-.9055;2.6042,-.6286,-1.6717;3.0526,1.634,-1.8748;4.5838,-.4563,1.5498;4.1199,3.7238,-1.0847;5.6685,1.6331,2.3412;5.0168,-3.1772,-2.1003;3.7325,-2.0675,-2.8737;5.4356,3.7309,1.0261; 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 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 9 10 13 16 16 17 9 11 13 12 17 35 18 24 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 19 36 20 21 22 37 23 38 25 39 25 40 41 42 43 1.8386 1.8955 1.2138 1.2605 1.2514 1.2267 1.4704 1.4671 1.3806 1.4321 1.3652 1.0112 1.4647 1.2697 1.5631 1.0914 1.5723 1.5373 1.5302 1.5701 1.0959 1.5555 1.0915 1.093 1.0938 1.0933 1.0943 1.0939 1.0935 1.5447 1.5257 1.1007 1.3992 1.4019 1.397 1.0867 1.3947 1.0844 1.3957 1.086 1.398 1.0861 1.0909 1.0983 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 11 12 12 17 18 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 22 19 19 23 20 20 25 21 21 25 8 8 41 22 22 23 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 11 13 13 17 35 35 24 6 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 6 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 7 18 18 17 19 36 19 36 36 20 21 21 22 37 37 23 38 38 25 39 39 25 40 40 41 42 42 23 43 43 89.702 118.7713 93.7873 125.7149 122.5066 118.0001 119.4742 116.9066 104.112 118.0066 111.3621 88.5147 115.4718 116.7107 105.1655 108.4462 109.2506 112.3518 110.9736 110.454 106.6319 115.4316 106.8202 112.1134 108.503 107.0571 119.752 117.5521 107.8194 83.783 112.8331 113.7479 131.948 135.7783 92.1409 110.4519 109.1179 111.994 108.6229 108.5402 108.0274 111.4847 111.415 107.6652 108.6873 108.996 108.52 128.9269 113.4626 117.6082 123.2309 122.7745 113.9744 108.5137 110.0469 111.4538 109.5435 108.7936 108.4642 120.1865 120.5372 119.2762 120.4347 119.7359 119.829 120.247 119.2424 120.5099 120.0724 119.7258 120.2014 120.2533 119.7138 120.0329 119.0753 124.0736 116.851 119.7162 120.1417 120.142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D121 D122 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 35 35 35 12 12 35 35 24 24 24 18 18 1 1 1 6 6 6 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 27 27 7 7 9 9 28 28 5 5 5 7 7 7 8 8 17 17 36 36 18 18 21 21 18 18 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 40 8 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 24 24 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 41 6 12 26 11 14 15 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 17 19 36 41 42 7 13 28 7 13 28 7 13 28 6 16 27 6 16 27 6 16 27 29 30 31 29 30 31 29 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-177.1572 179.9873 -0.2548 -0.0962 179.6617 179.8763 -0.4152 -0.0399 179.6686 0.1497 179.9455 -179.608 0.1878 0.1231 -179.9571 -179.5817 0.3381 -0.0661 179.8454 -179.8609 0.0506 -0.0698 -179.9813 -179.9894 0.0991 -179.9135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00175 0.00240 0.00293 0.00324 0.00359 0.00432 0.00527 0.00566 0.00588 0.01401 0.01476 0.01643 0.01738 0.01773 0.02078 0.02111 0.02368 0.02501 0.02618 0.02690 0.02801 0.02848 0.03465 0.03602 0.03616 0.03921 0.04082 0.04260 0.04395 0.04517 0.04548 0.04786 0.04908 0.04978 0.05366 0.05502 0.05820 0.05931 0.06035 0.06526 0.07085 0.07283 0.07363 0.07621 0.08198 0.09792 0.10844 0.10870 0.11362 0.11577 0.11818 0.11876 0.12273 0.12347 0.12360 0.12588 0.12782 0.13219 0.14476 0.14609 0.15196 0.15486 0.15740 0.15815 0.16041 0.16705 0.17141 0.17284 0.18125 0.18755 0.19023 0.19079 0.19359 0.19585 0.20171 0.20196 0.20892 0.22227 0.22393 0.22967 0.23431 0.25292 0.26784 0.27881 0.28881 0.29644 0.29860 0.30546 0.32155 0.32665 0.33095 0.33250 0.33843 0.33936 0.34032 0.34147 0.34183 0.34289 0.34569 0.34722 0.34728 0.34870 0.34956 0.35762 0.35960 0.36011 0.36212 0.36689 0.37897 0.38421 0.41687 0.41900 0.45512 0.46815 0.46973 0.47051 0.50976 0.58378 0.76140 0.76199 0.81450 0.84542 Angle between quadratic step and forces= 79.42 degrees. 1 2 0.00001627 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 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 D121 D122 3.47438 3.58203 2.29369 2.38197 2.36489 2.31818 2.77864 2.77235 2.60891 2.70623 2.57989 1.91094 2.76790 2.39946 2.95376 2.06249 2.97116 2.90501 2.89169 2.96703 2.07104 2.93951 2.06260 2.06540 2.06705 2.06607 2.06798 2.06719 2.06639 2.91899 2.88316 2.07997 2.64411 2.64926 2.64000 2.05358 2.63556 2.04917 2.63756 2.05217 2.64174 2.05247 2.06159 2.07558 2.05215 1.56560 2.07295 1.63690 2.19414 2.13814 2.05949 2.08522 2.04040 1.81710 2.05960 1.94364 1.54487 2.01536 2.03699 1.83548 1.89274 1.90678 1.96091 1.93685 1.92779 1.86108 2.01466 1.86436 1.95675 1.89373 1.86850 2.09007 2.05167 1.88180 1.46229 1.96931 1.98527 2.30293 2.36978 1.60816 1.92775 1.90447 1.95466 1.89583 1.89438 1.88543 1.94577 1.94456 1.87911 1.89695 1.90234 1.89403 2.25020 1.98030 2.05265 2.15078 2.14282 1.98923 1.89392 1.92068 1.94523 1.91190 1.89881 1.89306 2.09765 2.10377 2.08176 2.10198 2.08979 2.09141 2.09871 2.08117 2.10330 2.09566 2.08961 2.09791 2.09882 2.08940 2.09497 2.07826 2.16549 2.03943 2.08944 2.09687 2.09687 0.59874 2.27316 -1.58405 -0.61124 1.48983 -2.69123 -0.46539 -2.53436 1.67086 1.88611 -0.18287 -2.26083 0.00832 -2.17762 2.03062 -2.07181 2.02543 -0.04952 -2.89183 0.18383 -0.62433 2.45134 2.25751 -2.29670 -0.02512 -0.85616 0.87282 -3.13878 0.03465 -3.07905 -3.13527 0.03421 2.12698 -2.06444 0.03647 3.12820 -0.01176 0.39060 -1.67365 2.63412 2.22697 0.16272 -1.81270 -1.99776 2.22117 0.24575 0.44032 2.66107 -1.56220 -1.61515 0.60560 2.66552 2.50011 -1.56233 0.49759 1.02503 3.10790 -1.08867 3.04623 -1.15409 0.93253 -1.06401 1.01886 3.10548 -1.16139 0.96122 3.03607 3.10581 -1.05477 1.02008 0.91916 3.04177 -1.16657 -2.95249 0.19789 1.19502 -1.93779 -0.87984 2.27054 0.79624 -2.27504 2.89781 -0.17347 -1.42638 1.78553 0.69117 -1.40607 2.81045 -2.47817 1.70778 -0.35889 2.18026 -0.95985 -2.02209 1.12097 0.04814 -3.09198 3.14137 -0.00445 -0.00168 3.13569 3.13943 -0.00725 -0.00070 3.13581 0.00261 3.14064 -3.13475 0.00328 0.00215 -3.14084 -3.13429 0.00590 -0.00115 3.13889 -3.13916 0.00088 -0.00122 -3.14127 -3.14141 0.00173 -3.14008 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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4.066901 2.188186 3.893675 4.784076 6.073671 6.681074 1.865197 0.000000 7.299344 9.870487 12.116186 11.551045 6.452066 9.149144 6.683408 6.077666 7.759352 9.139500 9.932657 7.607325 9.026358 9.475326 9.728083 11.296071 6.112042 5.416843 3.891148 3.404349 3.405440 2.156285 2.158282 6.913886 1.085952 7.741538 10.268193 7.731123 9.038623 10.558459 9.313098 9.425690 9.630688 10.802745 6.664541 5.856650 4.300081 4.304878 2.487322 2.486857 7.594188 7.192330 0.000000 0.4013697 0.1033576 0.0914418 1 -1522.14325068 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= 3.55D-14 1.00D-09 XBig12= 2.19D+02 4.63D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 4.37D+01 1.51D+00. 129 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 4.13D-01 7.99D-02. 129 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 1.40D-03 2.87D-03. 129 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 2.93D-06 1.59D-04. 108 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 4.09D-09 7.57D-06. 30 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 4.87D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 5.48D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 786 with 132 vectors. Isotropic polarizability for W= 0.000000 287.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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43 S O O O O N N N C 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 H H 0.020038 -0.524431 -0.653430 -0.646693 -0.549788 -0.422325 -0.513740 -0.328822 -0.064442 -0.129347 0.017219 -0.042925 0.566841 -0.300017 -0.315008 0.530085 0.624922 -0.133420 0.122012 -0.132435 -0.110110 -0.102238 -0.103219 -0.022015 -0.097172 0.156362 0.110136 0.168007 0.111308 0.123889 0.112750 0.110491 0.113144 0.131389 0.296111 0.108497 0.104497 0.106550 0.105471 0.104701 0.127822 0.115134 0.104201 -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 O O O O N N N C C C C C C C C C C C C C C C C C 0.020038 -0.524431 -0.653430 -0.646693 -0.549788 -0.422325 -0.217629 -0.328822 0.091920 -0.129347 0.127355 0.125083 0.566841 0.047929 0.040016 0.530085 0.624922 -0.024922 0.122012 -0.027938 -0.003560 0.003233 0.001482 0.220941 0.007028 -1.00000 294.610 -2.254 303.795 29.410 -1.130 264.536 315.862 -0.488 352.941 45.481 -11.583 335.993 -5.0451 -0.0020 0.0002 0.0013 4.2739 9.1861 10.4899 23.5723 28.6180 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 10.0555 23.4255 28.3331 34.5370 46.0906 52.3681 66.4222 71.6473 102.4904 114.4867 117.3750 140.8482 160.3066 193.8367 211.2496 235.5195 245.7023 272.0776 273.5342 295.8764 303.3697 306.6402 310.4403 353.4193 358.0592 377.8416 388.6801 416.1932 450.1490 467.0713 494.9363 507.6850 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