Gaussian 16 GINC-C0043 OSASU81 Checkingoptimization ES64L-G16RevC.02 15-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 252.14209999999997 0 1 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7635,-1.4599,.5657;-3.694,-1.1703,1.2957;-3.7284,-.771,2.2994;-2.5295,-1.4221,.6705;-2.8731,-1.9004,-.5626;-2.1286,-2.1866,-1.2892;-4.2428,-1.9239,-.614;-4.8788,-2.2495,-1.424;.3447,-1.9611,-.3155;1.0696,-2.3008,-.9445;2.333,-1.7767,-.4426;1.0662,-3.3109,-.8491;3.4788,-2.1084,-1.3609;2.5823,-2.1177,.5716;2.2412,-.6896,-.3877;3.6083,-3.1962,-1.432;4.6449,-1.4938,-.8272;3.267,-1.7411,-2.3728;5.3914,-1.7341,-1.3854;.2266,-.4609,1.5324;.0943,.8952,1.3275;.1511,1.1955,-.1695;.8851,1.4664,1.8403;-.8554,1.294,1.7348;-.4024,2.5426,-.5963;1.1763,1.1628,-.5386;-.4317,.4562,-.7188;-.0837,2.7458,-2.0386;-1.8855,2.5701,-.428;.2177,3.6392,.2009;.9956,2.7615,-2.1587;-.5117,3.6905,-2.363;-.5117,1.9255,-2.6076;-2.1338,2.4378,.6199;-2.2548,3.5304,-.7762;-2.3154,1.7653,-1.0188;1.298,3.5687,.1095;-.081,3.5383,1.2397;-.1302,4.591,-.1905;3.2982,.9362,1.4507;3.2775,1.708,.5854;3.3226,.1721,2.3205;-1.6395,-1.1801,.9693; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/Gau-430026.inp" -scrdir="/tmp/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) 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 1 1 2 2 4 4 5 5 7 9 10 10 11 11 11 13 13 13 15 17 20 20 21 21 21 22 22 22 23 25 25 25 26 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 43 6 7 8 10 11 12 13 14 15 16 17 18 26 19 21 43 22 23 24 25 26 27 40 28 29 30 41 31 32 33 34 35 36 37 38 39 41 42 1.3269 1.3705 1.0808 1.3454 1.3665 0.9695 1.0789 1.371 1.08 1.0181 1.457 1.0146 1.5054 1.0987 1.0923 1.0977 1.4221 1.0971 2.142 0.9626 1.3779 2.0777 1.5279 1.1021 1.1075 1.5177 1.0901 1.0899 2.5012 1.491 1.4929 1.4908 2.4446 1.0861 1.0866 1.0863 1.085 1.0862 1.087 1.0865 1.0856 1.0863 1.1597 1.158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 5 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 11 13 21 20 20 20 22 22 23 21 21 21 25 25 26 21 22 22 22 28 28 29 15 15 22 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 23 23 26 1 2 2 2 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 17 20 21 21 21 21 21 21 22 22 22 22 22 22 23 25 25 25 25 25 25 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 41 7 3 4 4 5 43 43 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 26 19 43 22 23 24 23 24 24 25 26 27 26 27 27 40 28 29 30 29 30 30 22 41 41 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 40 103.9574 124.4588 113.6518 121.8894 105.501 127.2035 126.598 121.8092 106.9169 131.2725 109.9701 121.5963 128.433 106.5348 105.7657 109.1893 111.7521 113.77 107.6077 108.7832 108.2987 106.3527 110.3476 107.4507 109.9925 110.8438 107.1456 111.0843 154.0074 108.0837 102.3648 109.6024 111.838 112.4587 109.1066 108.7496 104.929 115.8738 111.1546 109.9127 105.9234 105.3886 108.1737 120.6634 108.3645 110.3 110.5367 108.5977 109.1564 109.8389 118.0084 74.5188 130.2406 108.7394 108.8453 108.6347 110.2358 110.1572 110.1847 109.5123 108.5322 108.5413 109.8513 110.1328 110.2364 108.7167 109.2042 108.5769 110.3677 110.1751 109.7626 87.5883 92.4724 102.1263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 A77 A78 41 4 41 4 40 43 40 43 42 20 42 20 23 12 23 12 -1 -1 -2 -2 180.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.997 180.4608 174.4342 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 7 7 2 2 1 1 3 3 2 2 43 43 2 5 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 10 13 14 11 16 18 11 11 43 43 43 20 20 20 23 23 23 24 24 24 20 22 24 21 21 21 26 26 26 27 27 27 21 21 25 25 27 27 21 21 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 15 22 23 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 15 15 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 40 2 2 7 7 4 4 4 4 5 5 5 5 20 20 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 26 26 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 40 40 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 41 41 3 4 5 8 5 43 5 43 6 7 6 7 21 21 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 26 26 26 19 19 19 22 41 22 23 24 25 26 27 25 26 27 25 26 27 40 40 40 28 29 30 28 29 30 28 29 30 15 41 15 41 15 41 41 42 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 40 26 179.7756 -0.3169 -0.0365 179.6993 0.5399 171.4077 -179.5499 -8.6821 179.8667 -0.5232 8.9261 -171.4638 -67.2646 95.6829 0.3575 -179.3552 179.9166 0.204 -174.9136 61.4074 -56.144 71.2943 -52.3847 -169.9362 -62.2604 176.7828 55.7421 64.1866 -56.7701 -177.8108 179.3813 58.4246 -62.6162 4.9065 125.8684 -117.3579 177.4134 56.7694 -62.2349 40.0345 167.7631 -75.1426 163.7233 45.9502 161.5529 -77.4743 42.2534 -75.6778 45.295 165.0227 38.2452 159.218 -81.0543 54.13 -67.2908 176.3231 171.7223 -69.5212 52.146 47.9793 166.7358 -71.597 -66.5355 52.221 173.8882 61.7311 -31.3683 -171.6139 95.2866 -59.0262 -152.1256 90.4234 -90.0375 -62.1563 177.7296 57.7391 178.0157 57.9016 -62.089 58.2828 -61.8314 178.1781 62.2031 -177.8787 -58.0627 -179.1828 -59.2647 60.5513 -59.8767 60.0415 179.8575 54.967 -65.5068 174.8369 -64.1308 175.3955 55.7392 176.9058 56.432 -63.2242 -51.9373 61.8886 -44.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 828 A 733 A 1161 828 1540.4875616265 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 88 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00129 0.00278 0.00383 0.00430 0.00468 0.00496 0.00529 0.00669 0.00761 0.00864 0.00999 0.01113 0.01313 0.01362 0.01613 0.01747 0.02253 0.02330 0.02461 0.02489 0.02602 0.02919 0.03473 0.04003 0.04253 0.04419 0.04603 0.04762 0.04843 0.05035 0.05268 0.05389 0.05449 0.05538 0.05733 0.05796 0.05841 0.05942 0.06021 0.06032 0.06101 0.06137 0.06192 0.06439 0.06847 0.07066 0.07641 0.09263 0.09511 0.09885 0.11174 0.11264 0.11885 0.13180 0.13437 0.13754 0.15158 0.15604 0.15877 0.15922 0.15998 0.16016 0.16038 0.16076 0.16144 0.16186 0.16192 0.16249 0.16314 0.16640 0.17216 0.17952 0.18428 0.19366 0.19531 0.20941 0.22318 0.23077 0.23625 0.27663 0.28793 0.30444 0.32157 0.32298 0.32957 0.33141 0.33477 0.33786 0.33936 0.34020 0.34128 0.34571 0.34843 0.35086 0.35185 0.35220 0.35261 0.35281 0.35292 0.35368 0.35427 0.35679 0.35884 0.36007 0.36022 0.36568 0.38283 0.41607 0.41999 0.42615 0.44842 0.45715 0.46009 0.47371 0.50770 0.52700 0.54429 0.54998 0.59593 0.62776 1.18361 1.30196 -2.58896701e-09 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 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 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 2.49711 2.59248 2.04009 2.54579 2.58186 2.00754 2.03689 2.58540 2.03940 1.93326 2.75024 1.91717 2.84954 2.08048 2.06641 2.07521 2.68444 2.07290 4.81831 1.81894 2.58675 3.06545 2.88935 2.09034 2.09870 2.87060 2.06069 2.06094 5.95299 2.81673 2.81981 2.81547 5.61891 2.05255 2.05349 2.05289 2.05036 2.05317 2.05365 2.05299 2.05121 2.05321 2.19550 2.19457 1.82369 2.18885 1.96480 2.12954 1.86188 2.21106 2.20547 2.12287 1.84964 2.31066 1.92474 2.12168 2.23676 1.92820 1.84649 1.90665 1.92347 1.99470 1.89685 1.88909 1.90285 1.85414 1.91457 1.89245 1.91594 1.93341 1.86826 1.93926 2.25131 1.88350 1.74612 1.91230 1.96597 1.97209 1.88966 1.89365 1.82620 2.03016 1.93187 1.92031 1.84759 1.83783 1.88901 1.53999 1.89205 1.92690 1.93145 1.89472 1.90486 1.91324 2.27156 1.21947 1.98743 1.89821 1.89958 1.89694 1.92418 1.92212 1.92226 1.90995 1.89294 1.89611 1.91775 1.92420 1.92244 1.89807 1.90694 1.89440 1.92579 1.92219 1.91600 1.00342 2.25294 1.92283 3.25636 3.23727 3.19678 2.98345 3.13751 -0.00485 -0.00022 3.13661 0.00803 3.04965 -3.13430 -0.09267 3.13880 -0.00760 0.09676 -3.04964 -1.16836 1.69722 0.00494 -3.13149 3.14100 0.00457 -3.00396 1.14754 -0.91977 1.25492 -0.87677 -2.94408 -1.01165 -3.12511 1.03662 1.18126 -0.93220 -3.05366 -3.09219 1.07754 -1.04392 0.37505 2.47208 -1.77893 3.12821 1.02642 -1.04790 -0.49350 1.33483 -1.33959 2.83908 0.77407 2.86078 -1.31329 0.77372 -1.27214 0.83698 2.92399 0.70036 2.80948 -1.38669 0.40872 -1.70873 2.55749 2.98971 -1.22010 0.90127 0.83623 2.90960 -1.25221 -1.16242 0.91095 3.03233 1.63165 0.18017 -2.43726 2.39444 -0.47408 -1.92556 2.28959 -0.90719 -1.08813 3.09829 1.00459 3.10146 1.00469 -1.08901 1.01689 -1.07988 3.10960 1.09144 -3.09981 -1.01025 -3.12000 -1.02806 1.06149 -1.04069 1.05125 3.14081 0.95145 -1.15157 3.04268 -1.12927 3.05090 0.96197 3.08086 0.97784 -1.11109 -1.23915 0.96120 -0.89546 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00039 -0.00000 0.00002 -0.00001 0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00021 0.00000 0.00005 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00006 0.00012 0.00005 -0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00012 0.00000 -0.00014 0.00005 -0.00001 0.00020 0.00014 0.00017 -0.00005 -0.00001 -0.00000 -0.00007 -0.00007 0.00026 0.00024 0.00024 0.00025 0.00022 0.00023 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00004 -0.00012 -0.00012 -0.00010 0.00003 0.00003 0.00003 0.00015 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00010 -0.00011 -0.00012 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00022 -0.00009 -0.00021 -0.00008 -0.00020 -0.00007 0.00005 0.00001 0.00006 0.00007 0.00007 0.00008 0.00009 0.00009 0.00007 0.00007 0.00007 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 0.00005 0.00006 0.00006 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00006 0.00003 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00006 -0.00000 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0.00007 0.00006 0.00005 0.00006 0.00006 0.00003 0.00003 0.00003 0.00002 0.00003 0.00000 0.00008 0.00009 0.00008 0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00002 -0.00004 0.00001 -0.00004 0.00002 -0.00004 0.00013 0.00016 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00005 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00013 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00045 -0.00001 0.00002 -0.00000 0.00028 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00013 0.00001 0.00007 0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00009 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00007 -0.00008 0.00002 0.00006 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00026 0.00001 -0.00027 0.00005 -0.00003 0.00034 0.00026 0.00007 -0.00030 0.00003 0.00002 -0.00006 -0.00008 0.00016 0.00015 0.00015 0.00018 0.00017 0.00017 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00006 0.00006 0.00007 -0.00011 -0.00009 -0.00010 0.00011 0.00012 0.00011 0.00017 0.00005 0.00000 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00010 -0.00009 -0.00010 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00020 -0.00012 -0.00020 -0.00013 -0.00018 -0.00011 0.00018 0.00017 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00017 0.00016 0.00000 2.49710 2.59248 2.04009 2.54580 2.58186 2.00754 2.03688 2.58540 2.03940 1.93327 2.75024 1.91717 2.84954 2.08048 2.06641 2.07521 2.68445 2.07290 4.81834 1.81893 2.58675 3.06544 2.88936 2.09034 2.09870 2.87058 2.06069 2.06094 5.95254 2.81673 2.81983 2.81547 5.61919 2.05256 2.05349 2.05288 2.05036 2.05317 2.05365 2.05299 2.05121 2.05321 2.19551 2.19458 1.82368 2.18885 1.96480 2.12953 1.86187 2.21099 2.20553 2.12288 1.84965 2.31065 1.92474 2.12168 2.23675 1.92818 1.84648 1.90664 1.92349 1.99470 1.89686 1.88908 1.90283 1.85415 1.91458 1.89243 1.91594 1.93340 1.86827 1.93926 2.25143 1.88351 1.74619 1.91231 1.96597 1.97208 1.88963 1.89366 1.82621 2.03016 1.93187 1.92030 1.84761 1.83784 1.88901 1.54008 1.89204 1.92691 1.93144 1.89472 1.90485 1.91325 2.27154 1.21948 1.98734 1.89821 1.89958 1.89694 1.92418 1.92212 1.92227 1.90995 1.89294 1.89609 1.91775 1.92420 1.92246 1.89807 1.90695 1.89440 1.92579 1.92219 1.91600 1.00337 2.25301 1.92275 3.25638 3.23734 3.19679 2.98342 3.13752 -0.00484 -0.00024 3.13660 0.00804 3.04939 -3.13429 -0.09294 3.13885 -0.00763 0.09710 -3.04938 -1.16828 1.69691 0.00498 -3.13147 3.14094 0.00449 -3.00380 1.14769 -0.91962 1.25510 -0.87660 -2.94391 -1.01159 -3.12504 1.03669 1.18133 -0.93213 -3.05358 -3.09213 1.07760 -1.04386 0.37495 2.47199 -1.77904 3.12832 1.02653 -1.04780 -0.49333 1.33488 -1.33959 2.83911 0.77409 2.86075 -1.31331 0.77369 -1.27218 0.83695 2.92395 0.70032 2.80945 -1.38673 0.40862 -1.70882 2.55739 2.98969 -1.22012 0.90128 0.83621 2.90958 -1.25220 -1.16245 0.91093 3.03233 1.63146 0.18005 -2.43746 2.39432 -0.47426 -1.92567 2.28977 -0.90702 -1.08810 3.09831 1.00461 3.10148 1.00471 -1.08899 1.01690 -1.07987 3.10961 1.09146 -3.09978 -1.01022 -3.11998 -1.02804 1.06152 -1.04067 1.05127 3.14083 0.95146 -1.15156 3.04269 -1.12924 3.05093 0.96199 3.08088 0.97787 -1.11107 -1.23898 0.96136 -0.89546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001228 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.470809e-09 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 1 1 2 2 4 4 5 5 7 9 10 10 11 11 11 13 13 13 15 17 20 20 21 21 21 22 22 22 23 25 25 25 26 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 43 6 7 8 10 11 12 13 14 15 16 17 18 26 19 21 43 22 23 24 25 26 27 40 28 29 30 41 31 32 33 34 35 36 37 38 39 41 42 1.3214 1.3719 1.0796 1.3472 1.3663 1.0623 1.0779 1.3681 1.0792 1.023 1.4554 1.0145 1.5079 1.1009 1.0935 1.0982 1.4205 1.0969 2.5497 0.9625 1.3688 1.6222 1.529 1.1062 1.1106 1.5191 1.0905 1.0906 3.1502 1.4906 1.4922 1.4899 2.9734 1.0862 1.0867 1.0863 1.085 1.0865 1.0867 1.0864 1.0855 1.0865 1.1618 1.1613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 5 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 11 13 21 20 20 20 22 22 23 21 21 21 25 25 26 21 22 22 22 28 28 29 15 15 22 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 23 23 26 1 2 2 2 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 17 20 21 21 21 21 21 21 22 22 22 22 22 22 23 25 25 25 25 25 25 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 41 7 3 4 4 5 43 43 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 26 19 43 22 23 24 23 24 24 25 26 27 26 27 27 40 28 29 30 29 30 30 22 41 41 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 40 104.4895 125.4119 112.5746 122.0136 106.6777 126.6846 126.3643 121.6313 105.9768 132.3912 110.2794 121.5633 128.1566 110.4775 105.796 109.2431 110.2067 114.2881 108.6816 108.2367 109.0251 106.2347 109.6969 108.4294 109.7753 110.776 107.0435 111.1113 128.9905 107.9164 100.0453 109.5669 112.6415 112.9923 108.2695 108.4979 104.6335 116.3199 110.6882 110.0256 105.8593 105.3 108.232 88.2349 108.4062 110.4034 110.6637 108.5596 109.1404 109.6206 130.1506 69.8705 113.8716 108.7595 108.8382 108.6867 110.2476 110.1293 110.1376 109.4322 108.4574 108.639 109.8788 110.2483 110.1479 108.7516 109.2597 108.5409 110.3398 110.1334 109.7787 57.4916 129.0841 110.17 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 A76 A77 41 4 41 40 43 40 42 20 42 23 12 23 -1 -1 -2 186.5756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.4821 183.1618 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 7 7 2 2 1 1 3 3 2 2 43 43 2 5 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 10 13 14 11 16 18 11 11 43 43 43 20 20 20 23 23 23 24 24 24 20 22 24 21 21 21 26 26 26 27 27 27 21 21 25 25 27 27 21 21 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 15 22 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 15 15 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 2 2 7 7 4 4 4 4 5 5 5 5 20 20 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 26 26 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 40 40 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 41 3 4 5 8 5 43 5 43 6 7 6 7 21 21 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 26 26 26 19 19 19 22 41 22 23 24 25 26 27 25 26 27 25 26 27 40 40 40 28 29 30 28 29 30 28 29 30 15 41 15 41 15 41 41 42 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 40 179.7659 -0.2776 -0.0128 179.7143 0.4598 174.7323 -179.582 -5.3095 179.8399 -0.4353 5.5437 -174.7315 -66.942 97.2433 0.2833 -179.421 179.9661 0.2617 -172.114 65.7491 -52.699 71.9014 -50.2355 -168.6836 -57.9633 -179.0557 59.3937 67.6812 -53.4112 -174.9618 -177.1694 61.7382 -59.8124 21.489 141.6398 -101.9254 179.2332 58.8093 -60.0405 -28.2753 76.4802 -76.7529 162.6673 44.3508 163.9104 -75.2458 44.3311 -72.8881 47.9557 167.5325 40.1278 160.9715 -79.4516 23.4181 -97.9032 146.5333 171.2975 -69.9069 51.6392 47.9122 166.7078 -71.7461 -66.6018 52.1938 173.7399 93.4867 10.3231 -139.6448 137.1916 -27.1628 -110.3264 131.1837 -51.9781 -62.3451 177.5188 57.5587 177.7005 57.5644 -62.3957 58.2633 -61.8728 178.1671 62.5347 -177.6058 -57.8831 -178.7631 -58.9036 60.8191 -59.6271 60.2324 179.9551 54.5138 -65.9803 174.3328 -64.7023 174.8036 55.1168 176.5201 56.026 -63.6609 -70.998 55.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7635,-1.4599,.5657;-3.694,-1.1703,1.2957;-3.7284,-.771,2.2994;-2.5295,-1.4221,.6705;-2.873,-1.9004,-.5626;-2.1286,-2.1866,-1.2892;-4.2428,-1.9239,-.614;-4.8788,-2.2495,-1.424;.3447,-1.9611,-.3155;1.0696,-2.3008,-.9445;2.333,-1.7767,-.4426;1.0662,-3.3109,-.8491;3.4788,-2.1084,-1.3609;2.5823,-2.1177,.5716;2.2412,-.6896,-.3877;3.6083,-3.1962,-1.432;4.6449,-1.4938,-.8272;3.267,-1.7411,-2.3728;5.3914,-1.7341,-1.3854;.2266,-.4609,1.5324;.0943,.8952,1.3275;.1511,1.1955,-.1695;.8851,1.4664,1.8403;-.8554,1.294,1.7348;-.4024,2.5426,-.5963;1.1762,1.1628,-.5387;-.4317,.4562,-.7188;-.0837,2.7458,-2.0386;-1.8855,2.5701,-.428;.2177,3.6392,.2009;.9956,2.7615,-2.1587;-.5117,3.6905,-2.363;-.5117,1.9255,-2.6076;-2.1338,2.4378,.6199;-2.2548,3.5304,-.7761;-2.3154,1.7653,-1.0188;1.298,3.5687,.1095;-.081,3.5383,1.2397;-.1302,4.5909,-.1905;3.2982,.9362,1.4507;3.2775,1.708,.5854;3.3226,.1721,2.3205;-1.6395,-1.1801,.9693; 0.000000 1.326887 0.000000 2.133469 1.080819 0.000000 2.236758 1.345398 2.124770 0.000000 2.245250 2.158754 3.193528 1.366532 0.000000 3.303315 3.188246 4.176341 2.141437 1.078923 0.000000 1.370486 2.125111 3.175217 2.199371 1.370960 2.234958 0.000000 2.143766 3.156737 4.168104 3.254301 2.210611 2.754238 1.080037 0.000000 5.207868 4.419521 4.984458 3.086118 3.227802 2.667595 4.597404 5.347601 0.000000 6.083841 5.384026 5.990351 4.041547 3.981269 3.218717 5.336027 5.967898 1.018057 0.000000 7.174804 6.301880 6.728398 5.000914 5.208899 4.559639 6.579722 7.293592 2.000871 1.456973 0.000000 6.278022 5.642794 6.273168 4.336606 4.193927 3.415313 5.492242 6.066293 1.620853 1.014605 2.030755 0.000000 8.489282 7.706210 8.193340 6.379465 6.405154 5.608326 7.759834 8.358970 3.307099 2.452454 1.505369 2.743805 0.000000 7.375251 6.388560 6.680184 5.159934 5.576258 5.065552 6.930083 7.724498 2.412122 2.149478 1.098672 2.395974 2.130328 0.000000 7.111181 6.188002 6.547077 4.941311 5.258576 4.706255 6.604394 7.362187 2.284479 2.068536 1.092342 2.909481 2.119415 1.753875 0.000000 8.780267 8.054035 8.580967 6.726156 6.666520 5.826766 7.995496 8.539712 3.663738 2.735761 2.149503 2.610612 1.097737 2.496045 3.040180 0.000000 9.511011 8.610894 8.967200 7.329427 7.533556 6.824431 8.900670 9.572213 4.355643 3.667103 2.360647 4.013653 1.422146 2.569028 2.572445 2.082906 0.000000 8.555857 7.889112 8.467976 6.554615 6.403268 5.521253 7.715170 8.216553 3.580569 2.679898 2.144563 3.103140 1.097122 3.046303 2.469538 1.766010 2.085368 0.000000 10.344305 9.489464 9.883169 8.189351 8.306974 7.534188 9.666944 10.283189 5.163851 4.381060 3.200695 4.634830 1.949099 3.444966 3.465547 2.306407 0.962608 2.342727 0.000000 5.180139 3.991273 4.040672 3.043525 4.008630 4.060312 5.169472 6.164754 2.383110 3.198526 3.173121 3.807713 4.654253 3.036025 2.792414 5.263575 5.114239 5.112054 6.067068 0.000000 5.452058 4.314886 4.281833 3.561726 4.493703 4.613650 5.525192 6.495477 3.304701 4.040784 3.909531 4.834660 5.263532 3.979912 3.172224 6.058331 5.573005 5.541557 6.506371 1.377907 0.000000 5.634271 4.746414 5.001380 3.839665 4.345659 4.229510 5.406946 6.224235 3.165902 3.697052 3.697141 4.648307 4.838246 4.175788 2.823048 5.729990 5.278133 4.815243 6.125463 2.376094 1.527922 0.000000 6.488043 5.311962 5.147989 4.622935 5.588685 5.676288 6.619209 7.595117 4.085027 4.688374 4.222039 5.485282 5.454766 4.163654 3.383956 6.313772 5.478516 5.806173 6.399588 2.059858 1.102093 2.156742 0.000000 4.921786 3.784599 3.582960 3.363373 4.421898 4.783249 5.229399 6.222667 4.029794 4.879138 4.933081 5.619014 6.320141 4.980963 4.245931 7.079132 6.677400 6.563325 7.610927 2.071513 1.107512 2.156150 1.752167 0.000000 6.032366 5.310358 5.516163 4.674200 5.083891 5.081803 5.890607 6.609609 4.573917 5.074128 5.114902 6.040239 6.105772 5.656072 4.180832 7.051098 6.466918 5.913587 7.244374 3.734731 2.581031 1.517665 2.958547 2.682960 0.000000 6.586281 5.703281 5.987532 4.677245 5.077505 4.764825 6.237016 7.006501 3.240428 3.488969 3.160365 4.485859 4.083987 3.737851 2.142045 5.070900 4.378618 4.020960 5.184258 2.797770 2.173688 1.090064 2.415838 3.051723 2.097450 0.000000 4.907757 4.164869 4.635125 3.139895 3.396814 3.191996 4.494540 5.253054 2.570750 3.147334 3.564441 4.056050 4.720286 4.168220 2.926903 5.492701 5.439254 4.609093 6.256979 2.518363 2.157960 1.089904 3.050146 2.627032 2.090235 1.765571 0.000000 6.809636 6.283938 6.668671 5.540112 5.616668 5.391799 6.413629 6.951505 5.030733 5.291129 5.370360 6.278667 6.059255 6.129844 4.464644 7.021862 6.465425 5.609942 7.104458 4.809544 3.845445 2.439739 4.197812 4.116059 1.491018 2.518609 2.665639 0.000000 5.050791 4.497984 4.690187 4.190274 4.580256 4.840062 5.078139 5.760155 5.051567 5.720577 6.057251 6.593628 7.178756 6.552557 5.258994 8.027449 7.701990 6.994060 8.508591 4.182221 3.131519 2.470667 3.746938 2.714251 1.492904 3.371514 2.582019 2.423160 0.000000 7.137594 6.295271 6.278944 5.777848 6.389259 6.454780 7.176918 7.955495 5.625476 6.109086 5.849778 7.079973 6.790367 6.234615 4.814472 7.802877 6.855983 6.698480 7.625980 4.310853 2.968766 2.472494 2.802473 3.000671 1.490801 2.756454 3.376222 2.429907 2.441701 0.000000 7.642662 7.027393 7.393942 6.159007 6.264826 5.916081 7.195911 7.756195 5.111192 5.206429 5.032721 6.212443 5.524371 5.811919 4.074037 6.545845 5.761713 5.047612 6.334897 4.959753 4.055726 2.668770 4.204881 4.553967 2.107928 2.283157 3.070024 1.086133 3.366475 2.634972 0.000000 7.292557 6.865863 7.210443 6.277887 6.330560 6.189268 6.964351 7.432112 6.071781 6.356776 6.455226 7.334958 7.110253 7.205537 5.537636 8.078834 7.471675 6.616718 8.076413 5.740471 4.669084 3.387565 4.956299 4.759499 2.109639 3.544915 3.629133 1.086627 2.624304 2.666083 1.782382 0.000000 6.293500 5.911531 6.457353 5.101322 4.939169 4.610957 5.719565 6.156457 4.592697 4.809165 5.146396 5.744734 5.809527 6.002302 4.398330 6.677410 6.438313 5.270427 7.052171 4.835238 4.112661 2.629931 4.684638 4.401499 2.106696 2.776968 2.394345 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5.898533 6.107168 6.784863 7.243297 6.566340 5.262863 8.090960 7.758315 7.077468 8.555397 4.305150 2.977155 2.474788 2.770136 3.030014 1.489882 2.759772 3.377322 2.428535 2.437085 0.000000 7.258194 6.702671 7.095835 5.861186 5.917119 5.586537 6.801036 7.338933 4.743386 5.004582 4.848001 6.015253 5.559505 5.542467 3.861137 6.547495 5.906721 5.186315 6.553731 4.943941 4.058404 2.671936 4.185700 4.568123 2.107799 2.285818 3.074268 1.086165 3.365178 2.633863 0.000000 6.927388 6.584081 6.964186 6.039442 6.028335 5.915576 6.586745 7.013848 5.826806 6.146811 6.292792 7.117113 6.954063 7.078823 5.413666 7.865466 7.461377 6.414925 8.038224 5.740601 4.676050 3.388881 4.930830 4.778263 2.109166 3.546153 3.628952 1.086661 2.619875 2.665067 1.782563 0.000000 5.974977 5.680473 6.269164 4.899373 4.652293 4.341019 5.368134 5.762009 4.455024 4.608781 4.868160 5.556085 5.415998 5.783303 4.139433 6.252804 6.108903 4.799782 6.649963 4.837530 4.117385 2.630481 4.669657 4.409008 2.107005 2.775182 2.394929 1.086341 2.657727 3.369119 1.781016 1.781514 0.000000 4.239369 3.635932 3.660557 3.639593 4.251947 4.765257 4.565609 5.338340 5.007155 5.744327 6.544119 6.434735 7.639337 7.151409 6.038985 8.240426 8.560552 7.346013 9.298641 3.888567 2.820262 2.721703 3.379846 2.070923 2.116862 3.734117 2.940339 3.369299 1.085006 2.665142 4.195526 3.613340 3.651161 0.000000 5.359785 5.068746 5.276174 4.976266 5.201716 5.519043 5.421838 5.941675 5.955416 6.509263 7.108272 7.330729 7.995507 7.849201 6.437974 8.725037 8.794314 7.519811 9.444828 5.263112 4.125556 3.408527 4.555090 3.669497 2.105619 4.174837 3.574578 2.625520 1.086492 2.656021 3.608756 2.353065 2.992429 1.777469 0.000000 3.980451 3.762466 4.262152 3.466693 3.472735 3.759153 3.785361 4.328100 4.641755 5.104588 5.921349 5.845345 6.737650 6.744121 5.452668 7.336464 7.725468 6.231994 8.339470 4.267830 3.486280 2.672291 4.288219 3.157600 2.108117 3.577867 2.314997 2.644323 1.086742 3.375604 3.643727 2.959184 2.414792 1.781688 1.781817 0.000000 7.406545 6.543766 6.559849 5.922870 6.503842 6.473442 7.372577 8.151694 5.106737 5.761335 5.723470 6.668693 6.868569 6.073943 4.799779 7.771478 7.211737 6.807252 8.033843 4.377930 3.171221 2.649963 2.715465 3.546792 2.107287 2.496476 3.656453 2.687380 3.375913 1.086397 2.431327 3.072976 3.657840 3.639982 3.658671 4.192007 0.000000 6.375905 5.481772 5.297781 5.189521 5.986205 6.251974 6.642258 7.491800 5.320297 6.144692 6.495325 6.937354 7.751375 6.858529 5.759417 8.515689 8.342997 7.669757 9.183209 4.029336 2.667768 2.750966 2.339653 2.463206 2.113014 3.232676 3.673057 3.371476 2.633169 1.085455 3.649691 3.627492 4.193621 2.397154 2.956151 3.631758 1.782762 0.000000 7.202949 6.548530 6.554617 6.208941 6.697770 6.833055 7.276568 7.952643 6.181689 6.819835 7.002386 7.732679 8.038432 7.518942 6.111286 8.924816 8.508562 7.776661 9.256933 5.349252 4.013431 3.408656 3.831178 3.922567 2.104695 3.684782 4.179206 2.605054 2.685294 1.086513 2.903822 2.375572 3.613215 3.046593 2.442878 3.665032 1.781393 1.776762 0.000000 7.247564 6.097288 6.136138 5.053516 5.805550 5.546477 7.083112 8.010064 2.750472 3.402328 3.344578 3.631484 4.789164 2.804032 3.384226 5.135367 5.260592 5.472888 6.194892 2.563083 3.306449 3.936363 3.150187 4.286871 5.319769 3.545869 4.316927 6.060909 6.277017 5.534158 5.725160 7.066321 6.206331 6.115227 7.240267 6.436551 5.082300 5.409913 6.606596 0.000000 7.638325 6.498453 6.524463 5.475031 6.205704 5.933374 7.472204 8.387319 3.161753 3.809868 3.508687 4.291397 4.947580 3.091617 3.181839 5.512522 5.239581 5.544510 6.201388 2.880239 3.133322 3.557324 2.709175 4.174406 4.764045 2.973400 4.167256 5.428889 5.904451 4.779829 4.965301 6.383604 5.733984 5.833191 6.772207 6.202590 4.172254 4.756279 5.815235 1.161807 0.000000 7.171110 6.044097 6.093805 5.019285 5.753538 5.507055 7.006776 7.921697 2.897411 3.440221 3.594128 3.332723 4.918305 2.959780 3.959113 5.012945 5.509194 5.675189 6.380808 2.876515 3.951768 4.685407 3.985630 4.814228 6.145626 4.432425 4.863851 6.915615 6.943606 6.491861 6.665912 7.945478 6.933441 6.713555 7.963930 6.982044 6.138926 6.300764 7.574838 1.161319 2.318722 0.000000 3.237349 2.157183 2.556229 1.062343 2.171732 2.563628 3.214419 4.243414 2.418881 3.204200 4.452472 3.438942 5.607505 4.878143 4.563977 5.807984 6.787739 5.625653 7.527869 1.622167 2.297780 2.873080 3.320159 2.368725 4.015221 3.602431 2.460449 5.022243 3.961548 4.935500 5.446390 5.880983 4.785963 3.616907 5.035350 3.679243 5.293309 4.680531 5.844106 4.013654 4.439893 4.040362 0.000000 C11H24N4O4 C1 1 C1 1 C1 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9041,-2.5717,-.1235;-3.1794,-1.971,.8039;-3.5417,-1.6449,1.7671;-1.8982,-1.7958,.426;-1.7877,-2.309,-.8353;-.8538,-2.2912,-1.3731;-3.0288,-2.786,-1.1579;-3.3398,-3.2729,-2.0694;1.1406,-.9386,.2419;1.7088,-1.3665,-.4934;2.9338,-.6076,-.6968;1.9424,-2.2947,-.1569;3.6729,-1.1255,-1.9048;3.6234,-.6222,.1613;2.6727,.4414,-.8614;3.8963,-2.1926,-1.7727;4.8695,-.375,-2.0551;3.0372,-1.0379,-2.7945;5.3409,-.7194,-2.8204;-.12,-.2334,1.6703;-.7392,.9514,1.376;-.4741,1.3188,-.0843;-.3879,1.7851,2.0126;-1.8375,.9187,1.5373;-1.3763,2.3827,-.6856;.5449,1.6862,-.2103;-.6013,.4412,-.7192;-.8377,2.7546,-2.0248;-2.7602,1.8529,-.8607;-1.4103,3.5943,.1808;.1541,3.1787,-1.8969;-1.5025,3.4835,-2.4803;-.7855,1.8604,-2.6395;-3.1745,1.5979,.1091;-3.3663,2.6226,-1.3306;-2.717,.9714,-1.4949;-.3915,3.9317,.3495;-1.8868,3.3465,1.1241;-1.9808,4.3667,-.3275;2.2751,.1709,2.4885;2.2706,1.2906,2.1786;2.4127,-.9257,2.8451;-1.1447,-1.2719,.9611; 0.3207118 0.2111391 0.1859692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 817 815 815 817 817 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 816 816 816 816 816 MxSgAt= 43 MxSgA2= 43. 1 1.54032883e+00 4.76096592e+00 -3.56924133e+00 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 7 6 1 7 6 1 6 1 1 7 6 1 6 1 1 1 8 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 1 0.012387859 0.001171016 0.005452295 -0.011513955 0.005291893 0.010663267 0.000762467 -0.000187201 -0.000951028 -0.057418513 -0.011936048 -0.023776805 0.001933726 -0.004107995 -0.011341840 -0.000449666 0.000636466 0.000838653 0.006977607 0.000128327 0.001410822 0.001495683 -0.000023230 0.000271144 0.001186467 -0.000007196 0.000460037 -0.000219261 0.000377849 0.000246561 0.001544180 -0.000327235 -0.000948492 -0.000188073 -0.000052763 0.000084864 -0.000424472 -0.000738269 -0.000380162 -0.000069010 0.000340183 -0.000252177 0.000591913 -0.001219392 0.000265247 0.000261599 -0.000102143 -0.000165286 0.000085495 -0.000023527 0.000067564 0.000075872 -0.000001191 -0.000124148 -0.000142276 0.000053858 0.000019783 -0.007075148 0.007665064 -0.003568483 -0.002322613 -0.021037659 0.000833440 -0.000796810 0.000283391 0.001755066 0.001444783 0.005774665 0.001052150 -0.001958072 0.003426427 0.000452173 -0.000288196 0.001249041 -0.001692568 -0.001299453 0.000637744 -0.000279522 -0.000744040 -0.000489709 0.000521483 -0.000627734 0.000368892 0.000850300 0.000358084 0.000515637 -0.000310252 -0.000140459 -0.000237494 -0.000084128 0.000073714 -0.000007174 -0.000084627 0.000158115 -0.000012924 -0.000329015 0.000114928 0.000032163 -0.000094540 0.000274678 -0.000129767 0.000017555 -0.000113187 0.000150015 -0.000251071 0.000041211 0.000220554 -0.000066242 -0.000373747 0.000064421 -0.000025656 0.000065353 -0.000279716 -0.000104627 -0.000007448 0.000236789 -0.000148879 -0.001023525 -0.001350128 0.001425262 0.002793075 0.000804467 -0.000830837 0.001770198 0.000406476 0.000037270 0.052798652 0.012435422 0.019085448 0.057418513 0.008182805 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.762020402511 -953.762021149210 -0.000000746699 -953.762021149425 -0.000000000216 -953.762021151861 -0.000000002435 -953.762021152991 -0.000000001130 -953.762021153029 -0.000000000038 -953.762021153 6 9.498950082659e+02 -5.337591080511e+03 1.879625308849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT288442.700S 2026-06-15T17:59:12.000 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 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.709173 0.345504 0.136563 -0.349807 -0.023982 0.142827 0.065283 0.113493 0.177025 -0.589146 0.179255 0.200705 0.182528 0.038424 -0.022167 0.031555 -0.635066 0.020187 0.368727 -0.934476 0.114253 -0.172834 0.027383 0.022691 0.174915 0.133321 0.106386 -0.131356 -0.174551 -0.173321 0.120332 0.117549 0.125282 0.126616 0.127583 0.125777 0.131388 0.132641 0.122540 0.837415 -0.433155 -0.408542 0.209431 -0.00000 -19.01976 -19.01903 -18.96147 -18.87326 -14.30017 -14.19426 -14.14613 -14.13936 -10.20554 -10.09023 -10.09009 -10.08920 -10.08364 -10.08236 -10.08039 -10.07180 -10.05957 -10.05582 -10.04647 -1.10519 -1.06581 -0.99089 -0.97887 -0.96063 -0.90087 -0.83789 -0.81766 -0.70968 -0.70538 -0.70393 -0.68883 -0.67877 -0.60570 -0.55613 -0.55442 -0.54540 -0.53675 -0.51331 -0.50449 -0.48487 -0.48217 -0.47616 -0.46800 -0.46372 -0.45868 -0.45766 -0.44502 -0.42002 -0.41142 -0.39835 -0.39122 -0.38715 -0.37999 -0.37806 -0.37528 -0.36737 -0.36238 -0.36178 -0.36050 -0.35758 -0.35635 -0.34564 -0.32942 -0.32709 -0.32011 -0.31864 -0.31455 -0.29662 -0.25000 -0.24185 -0.23660 -0.20772 -0.20096 -0.18070 -0.17841 0.01082 0.02545 0.02975 0.03097 0.03562 0.04655 0.05567 0.05936 0.06210 0.06838 0.07351 0.07957 0.08287 0.08897 0.09096 0.10093 0.10759 0.11181 0.11496 0.11609 0.12279 0.12710 0.13451 0.13685 0.14179 0.14335 0.14498 0.15062 0.15228 0.16056 0.16299 0.17188 0.17496 0.18636 0.18757 0.19198 0.19941 0.20042 0.21038 0.21413 0.22335 0.23343 0.23878 0.23974 0.24483 0.24844 0.25933 0.26340 0.26687 0.27068 0.27209 0.28243 0.28575 0.28749 0.29231 0.29562 0.30418 0.31497 0.31593 0.31988 0.32579 0.33314 0.33561 0.34211 0.34659 0.35307 0.35540 0.36184 0.36875 0.37344 0.37761 0.38343 0.38953 0.39301 0.39570 0.39731 0.40150 0.40516 0.40736 0.41648 0.41754 0.42038 0.42703 0.42798 0.43232 0.43413 0.43886 0.44054 0.44324 0.44507 0.44933 0.45616 0.46158 0.46566 0.47163 0.47530 0.47846 0.48294 0.48476 0.48925 0.49482 0.49640 0.50468 0.51353 0.52101 0.52327 0.53215 0.53585 0.53942 0.54185 0.54472 0.55623 0.56428 0.56761 0.57409 0.58538 0.59343 0.59689 0.60890 0.61955 0.62575 0.63608 0.64384 0.64554 0.65347 0.66380 0.67318 0.67924 0.68764 0.69265 0.69722 0.71023 0.71628 0.72213 0.72800 0.73636 0.74742 0.75293 0.76105 0.76622 0.77833 0.78449 0.80133 0.80890 0.81145 0.82239 0.83032 0.83837 0.84387 0.84911 0.85935 0.86275 0.86541 0.86939 0.88222 0.90192 0.90437 0.92580 0.92875 0.94158 0.94788 0.95625 0.96864 0.97329 0.97986 0.98369 0.99385 1.00301 1.00741 1.02069 1.02543 1.03222 1.03812 1.04294 1.05421 1.06410 1.07097 1.08232 1.08450 1.09241 1.09808 1.12074 1.13953 1.14634 1.15611 1.16797 1.18279 1.19014 1.19847 1.20275 1.20832 1.22836 1.23916 1.24193 1.26306 1.26895 1.27452 1.30546 1.31483 1.33014 1.33376 1.35453 1.37005 1.37480 1.38035 1.38352 1.39693 1.40114 1.40398 1.41174 1.42205 1.43222 1.43854 1.44871 1.45514 1.46730 1.46812 1.48957 1.49599 1.50298 1.50657 1.51162 1.51448 1.52316 1.52993 1.53285 1.53966 1.54948 1.55231 1.56218 1.57054 1.57433 1.57675 1.58193 1.58559 1.58842 1.59959 1.60131 1.60629 1.61016 1.61937 1.62549 1.63386 1.64477 1.64770 1.66479 1.67142 1.67809 1.68315 1.69150 1.70426 1.70677 1.71420 1.72743 1.73813 1.74632 1.76285 1.77717 1.78218 1.79239 1.80339 1.81397 1.81770 1.82486 1.82855 1.83482 1.83941 1.84904 1.86266 1.86893 1.88182 1.89365 1.90248 1.91234 1.92392 1.93534 1.94282 1.95212 1.95380 1.95852 1.97036 1.98034 1.99800 2.00611 2.01359 2.02056 2.03593 2.05055 2.05624 2.06645 2.07258 2.08448 2.09075 2.10248 2.11199 2.12246 2.12686 2.13488 2.15222 2.16479 2.18911 2.19943 2.21265 2.21946 2.22714 2.24662 2.26215 2.26891 2.27651 2.27712 2.28410 2.28842 2.29384 2.29603 2.30399 2.30795 2.31817 2.32268 2.33559 2.34328 2.34950 2.37582 2.38646 2.39041 2.39955 2.41226 2.41989 2.42437 2.42770 2.43669 2.44288 2.44904 2.45524 2.46630 2.48454 2.48770 2.49449 2.50663 2.51763 2.53091 2.54298 2.54400 2.55722 2.57026 2.57136 2.57701 2.59082 2.59479 2.60687 2.61477 2.62710 2.63275 2.63686 2.64906 2.65341 2.66047 2.67007 2.67388 2.69125 2.69609 2.69906 2.71079 2.71810 2.72017 2.72322 2.73490 2.74490 2.74644 2.76739 2.77342 2.77917 2.78550 2.79936 2.80675 2.81123 2.82106 2.83298 2.83677 2.84880 2.85508 2.85891 2.86934 2.87772 2.87966 2.89669 2.90025 2.90753 2.91198 2.91579 2.92279 2.92411 2.93628 2.94221 2.95436 2.95774 2.97123 2.97839 2.98774 2.99351 3.00338 3.00433 3.01175 3.01817 3.03244 3.03594 3.05205 3.06035 3.07833 3.08649 3.09634 3.10669 3.11919 3.12293 3.13112 3.14015 3.14291 3.14800 3.15426 3.17032 3.17720 3.18695 3.18803 3.19756 3.20194 3.21309 3.22819 3.23484 3.25235 3.26036 3.26192 3.28315 3.28972 3.29332 3.30569 3.31981 3.33580 3.34213 3.35629 3.36199 3.37032 3.37445 3.37721 3.38750 3.40741 3.40979 3.41279 3.41484 3.42252 3.42333 3.43506 3.44586 3.44680 3.45139 3.46271 3.46916 3.48106 3.48666 3.49802 3.50922 3.51350 3.52018 3.52689 3.53126 3.54609 3.55592 3.56471 3.57163 3.57669 3.58274 3.59805 3.60262 3.61104 3.62695 3.63282 3.64305 3.67792 3.68292 3.69125 3.70542 3.71646 3.72131 3.73755 3.74636 3.75590 3.78547 3.79628 3.80760 3.83046 3.84005 3.84547 3.86386 3.89672 3.90056 3.90478 3.90819 3.91502 3.95022 3.96375 3.96834 3.97659 3.99407 4.01179 4.01884 4.02833 4.04844 4.07356 4.10599 4.11301 4.13858 4.15052 4.17701 4.18890 4.19728 4.21924 4.22601 4.24051 4.25270 4.26199 4.27365 4.32392 4.34336 4.34498 4.35760 4.36753 4.37274 4.38052 4.39687 4.43607 4.45066 4.48641 4.50536 4.52233 4.53674 4.55552 4.60089 4.60247 4.62157 4.63577 4.69674 4.71407 4.75783 4.78968 4.81285 4.85427 4.87704 4.89013 4.91265 4.93666 4.94131 4.94554 4.94872 4.98210 5.01708 5.03767 5.04373 5.07684 5.18633 5.20413 5.20657 5.21581 5.22568 5.22936 5.23975 5.25922 5.28923 5.29165 5.29619 5.31643 5.32729 5.34146 5.34588 5.34719 5.35063 5.35884 5.36921 5.38985 5.39755 5.40653 5.41648 5.42373 5.42857 5.44408 5.44897 5.46292 5.50144 5.51252 5.51948 5.56235 5.59151 5.59656 5.61676 5.63807 5.68703 5.69357 5.69941 5.74740 5.78541 5.79773 5.85397 5.85909 5.89142 5.92825 5.94746 5.95438 5.96724 6.03385 6.04477 6.07129 6.12872 6.13788 6.16761 6.19130 6.26522 6.27929 6.29674 6.40397 6.43211 6.44293 6.47442 6.52401 6.57986 6.62591 6.65217 6.70006 6.82983 6.83568 6.86654 6.98868 7.01107 7.06746 7.10357 7.11150 7.11894 7.20923 7.23731 7.31090 7.33627 7.55830 7.74469 22.49050 22.50479 22.52577 22.54664 22.55655 22.61266 22.67258 22.77132 22.94861 22.96436 24.15075 32.23786 32.37289 32.58732 32.72986 43.95780 44.15855 44.26306 44.36255 1-A. 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 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.720556 0.332667 0.132256 -0.422259 -0.029689 0.129234 0.043488 0.105365 0.156086 -0.579107 0.162584 0.198213 0.165166 0.020331 0.042971 0.030221 -0.640491 0.026600 0.370549 -0.876916 0.118563 -0.156126 0.038721 0.042957 0.162505 0.120881 0.111029 -0.130872 -0.193589 -0.164604 0.122535 0.119033 0.124882 0.129937 0.130496 0.133155 0.128645 0.131849 0.122939 0.817547 -0.443388 -0.432352 0.318541 -0.00000 -3.67561752e-01 5.43239926e+00 -3.11351932e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9342 13.8078 -7.9138 15.9423 -135.3330 -98.3883 -112.2382 -40.8403 -6.4631 -3.1692 -20.0131 16.9315 3.0816 -40.8403 -6.4631 -3.1692 130.8713 150.1159 -50.7855 25.1506 85.3652 -39.3099 19.3139 18.1873 -34.3093 31.8437 -5043.1370 -2400.5909 -1540.1008 -680.9140 -253.6778 -386.9855 -67.4780 -134.8308 21.7948 -1304.4388 -783.5601 -653.4393 71.8152 12.3055 -54.3298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -953.7620212 6.559E-9 2.805E-6 -29.8504074,26.8821922,2.9682153,-18.1215486,-1.4753066,-1.153501 C01 [X(C11H24N4O4)] 0.9440159 5.0760715 -3.5612354 0.000000130 0.000004188 -0.000003210 -0.000005003 0.000001678 -0.000001974 -0.000000050 -0.000003055 -0.000001209 0.000001885 -0.000018000 -0.000004412 -0.000001492 0.000006235 -0.000004658 -0.000000443 -0.000001511 -0.000000284 0.000000184 0.000000019 -0.000001369 0.000000326 0.000000907 -0.000002532 -0.000000015 0.000000654 0.000001405 -0.000002728 -0.000001184 -0.000002826 -0.000002613 0.000000191 0.000001365 0.000000383 -0.000001162 0.000000393 -0.000001271 0.000000883 -0.000001103 0.000000021 0.000000149 -0.000000508 0.000002573 0.000000659 -0.000001455 -0.000000324 0.000000174 -0.000000066 0.000002300 -0.000001694 0.000003218 0.000000900 0.000000413 -0.000000461 0.000000470 0.000002975 -0.000000733 -0.000001970 0.000002291 -0.000002614 -0.000003432 -0.000007730 0.000005430 0.000001608 0.000004637 -0.000005326 0.000004167 -0.000001804 -0.000000348 -0.000001574 0.000000281 0.000000423 0.000000655 -0.000004601 0.000003285 0.000001265 -0.000001480 -0.000001182 -0.000000256 -0.000000453 0.000001447 0.000000294 0.000001903 -0.000000454 -0.000001697 0.000001961 -0.000001548 0.000001364 0.000001055 0.000002202 0.000002131 0.000000947 0.000002240 0.000001218 0.000000808 0.000002159 0.000001342 0.000000432 0.000001458 -0.000000539 0.000000090 0.000000273 0.000001367 0.000000887 0.000001062 0.000000892 0.000001020 -0.000000195 0.000000537 -0.000001198 0.000001766 -0.000000395 -0.000000209 0.000001392 0.000000768 0.000000504 0.000002406 -0.000001360 -0.000002080 0.000001790 -0.000000843 0.000003375 0.000003629 -0.000002664 -0.000002863 -0.000001452 0.000001888 0.000009706 0.000002575 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3158,-1.3711,.4593;-3.3798,-.9424,1.2877;-3.5577,-.4592,2.2366;-2.1354,-1.1717,.8253;-2.2747,-1.7816,-.3894;-1.4194,-2.0719,-.9775;-3.6215,-1.9007,-.5987;-4.1285,-2.3393,-1.4444;.9974,-1.2444,.3972;1.3612,-1.8685,-.3273;2.7311,-1.5121,-.6653;1.3478,-2.7987,.0773;3.1954,-2.3044,-1.8614;3.4536,-1.6655,.1511;2.7661,-.4465,-.9082;3.1168,-3.3785,-1.647;4.5401,-1.9442,-2.1442;2.5427,-2.099,-2.7187;4.8327,-2.4626,-2.9006;.105,-.1072,1.8245;-.1739,1.1824,1.4603;.0687,1.3548,-.0395;.4483,1.9212,1.9994;-1.2201,1.4799,1.6845;-.5393,2.5895,-.6825;1.1368,1.4024,-.254;-.3517,.5095,-.5854;-.0245,2.6956,-2.0773;-2.0259,2.4715,-.7326;-.16,3.8165,.0728;1.0537,2.8228,-2.043;-.489,3.552,-2.5586;-.2766,1.784,-2.6116;-2.4178,2.4153,.2776;-2.4239,3.3488,-1.235;-2.2845,1.5732,-1.2868;.9226,3.856,.154;-.6113,3.7834,1.0595;-.5262,4.6835,-.4701;2.5731,-.3565,2.4693;2.8619,.6923,2.0613;2.4218,-1.4185,2.9142;-1.2246,-.8521,1.2688; Gaussian 16 GINC-C0043 OSASU81 Checking optimization ES64L-G16RevC.02 123 C1[X(C11H24N4O4)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3158,-1.3711,.4593;-3.3798,-.9424,1.2877;-3.5577,-.4592,2.2366;-2.1354,-1.1717,.8253;-2.2747,-1.7816,-.3894;-1.4194,-2.0719,-.9775;-3.6215,-1.9007,-.5987;-4.1285,-2.3393,-1.4444;.9974,-1.2444,.3972;1.3612,-1.8685,-.3273;2.7311,-1.5121,-.6653;1.3478,-2.7987,.0773;3.1954,-2.3044,-1.8614;3.4536,-1.6655,.1511;2.7661,-.4465,-.9082;3.1168,-3.3785,-1.647;4.5401,-1.9442,-2.1442;2.5427,-2.099,-2.7187;4.8327,-2.4626,-2.9006;.105,-.1072,1.8245;-.1739,1.1824,1.4603;.0687,1.3548,-.0395;.4483,1.9212,1.9994;-1.2201,1.4799,1.6845;-.5393,2.5895,-.6825;1.1368,1.4024,-.254;-.3517,.5095,-.5854;-.0245,2.6956,-2.0773;-2.0259,2.4715,-.7326;-.16,3.8165,.0728;1.0537,2.8228,-2.043;-.489,3.552,-2.5586;-.2766,1.784,-2.6116;-2.4178,2.4153,.2776;-2.4239,3.3488,-1.235;-2.2845,1.5732,-1.2868;.9226,3.856,.154;-.6113,3.7834,1.0595;-.5262,4.6835,-.4701;2.5731,-.3565,2.4693;2.8619,.6923,2.0613;2.4218,-1.4185,2.9142;-1.2246,-.8521,1.2688; Checking optimization Redundant internal coordinates found in file. (old form). 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" 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 1 1 2 2 4 4 5 5 7 9 10 10 11 11 11 13 13 13 15 17 20 20 21 21 21 22 22 22 23 25 25 25 26 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 43 6 7 8 10 11 12 13 14 15 16 17 18 26 19 21 43 22 23 24 25 26 27 40 28 29 30 41 31 32 33 34 35 36 37 38 39 41 42 1.3214 1.3719 1.0796 1.3472 1.3663 1.0623 1.0779 1.3681 1.0792 1.023 1.4554 1.0145 1.5079 1.1009 1.0935 1.0982 1.4205 1.0969 2.5497 0.9625 1.3688 1.6222 1.529 1.1062 1.1106 1.5191 1.0905 1.0906 3.1502 1.4906 1.4922 1.4899 2.9734 1.0862 1.0867 1.0863 1.085 1.0865 1.0867 1.0864 1.0855 1.0865 1.1618 1.1613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 5 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 11 13 21 20 20 20 22 22 23 21 21 21 25 25 26 21 22 22 22 28 28 29 15 15 22 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 23 23 26 1 2 2 2 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 17 20 21 21 21 21 21 21 22 22 22 22 22 22 23 25 25 25 25 25 25 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 41 7 3 4 4 5 43 43 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 26 19 43 22 23 24 23 24 24 25 26 27 26 27 27 40 28 29 30 29 30 30 22 41 41 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 40 104.4895 125.4119 112.5746 122.0136 106.6777 126.6846 126.3643 121.6313 105.9768 132.3912 110.2794 121.5633 128.1566 110.4775 105.796 109.2431 110.2067 114.2881 108.6816 108.2367 109.0251 106.2347 109.6969 108.4294 109.7753 110.776 107.0435 111.1113 128.9905 107.9164 100.0453 109.5669 112.6415 112.9923 108.2695 108.4979 104.6335 116.3199 110.6882 110.0256 105.8593 105.3 108.232 88.2349 108.4062 110.4034 110.6637 108.5596 109.1404 109.6206 130.1506 69.8705 113.8716 108.7595 108.8382 108.6867 110.2476 110.1293 110.1376 109.4322 108.4574 108.639 109.8788 110.2483 110.1479 108.7516 109.2597 108.5409 110.3398 110.1334 109.7787 57.4916 129.0841 110.17 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 A77 A78 41 4 41 4 40 43 40 43 42 20 42 20 23 12 23 12 -1 -1 -2 -2 186.5756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.4821 183.1618 170.9391 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 7 7 2 2 1 1 3 3 2 2 43 43 2 5 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 10 13 14 11 16 18 11 11 43 43 43 20 20 20 23 23 23 24 24 24 20 22 24 21 21 21 26 26 26 27 27 27 21 21 25 25 27 27 21 21 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 15 22 23 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 15 15 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 40 2 2 7 7 4 4 4 4 5 5 5 5 20 20 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 26 26 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 40 40 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 41 41 3 4 5 8 5 43 5 43 6 7 6 7 21 21 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 26 26 26 19 19 19 22 41 22 23 24 25 26 27 25 26 27 25 26 27 40 40 40 28 29 30 28 29 30 28 29 30 15 41 15 41 15 41 41 42 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 40 26 179.7659 -0.2776 -0.0128 179.7143 0.4598 174.7323 -179.582 -5.3095 179.8399 -0.4353 5.5437 -174.7315 -66.942 97.2433 0.2833 -179.421 179.9661 0.2617 -172.114 65.7491 -52.699 71.9014 -50.2355 -168.6836 -57.9633 -179.0557 59.3937 67.6812 -53.4112 -174.9618 -177.1694 61.7382 -59.8124 21.489 141.6398 -101.9254 179.2332 58.8093 -60.0405 -28.2753 76.4802 -76.7529 162.6673 44.3508 163.9104 -75.2458 44.3311 -72.8881 47.9557 167.5325 40.1278 160.9715 -79.4516 23.4181 -97.9032 146.5333 171.2975 -69.9069 51.6392 47.9122 166.7078 -71.7461 -66.6018 52.1938 173.7399 93.4867 10.3231 -139.6448 137.1916 -27.1628 -110.3264 131.1837 -51.9781 -62.3451 177.5188 57.5587 177.7005 57.5644 -62.3957 58.2633 -61.8728 178.1671 62.5347 -177.6058 -57.8831 -178.7631 -58.9036 60.8191 -59.6271 60.2324 179.9551 54.5138 -65.9803 174.3328 -64.7023 174.8036 55.1168 176.5201 56.026 -63.6609 -70.998 55.0728 -51.3062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00068 0.00152 0.00191 0.00199 0.00248 0.00303 0.00356 0.00387 0.00415 0.00444 0.00541 0.00555 0.00659 0.00811 0.00957 0.01163 0.01236 0.01546 0.01991 0.02149 0.02616 0.02746 0.02817 0.02969 0.03486 0.03613 0.04022 0.04232 0.04315 0.04498 0.04547 0.04568 0.04600 0.04605 0.04651 0.04704 0.04722 0.04884 0.04914 0.05176 0.05369 0.05407 0.05770 0.05813 0.06239 0.06372 0.06466 0.06939 0.07849 0.07984 0.08683 0.09032 0.09886 0.10050 0.10617 0.11088 0.11547 0.11627 0.12499 0.12586 0.13104 0.13600 0.13893 0.14411 0.14800 0.15526 0.15789 0.16893 0.17082 0.17152 0.17237 0.17362 0.17849 0.19154 0.19704 0.19821 0.21025 0.21728 0.22502 0.23232 0.24189 0.24400 0.26657 0.28455 0.29481 0.29931 0.30109 0.30407 0.31002 0.31323 0.31896 0.32127 0.32895 0.33266 0.33941 0.34336 0.34832 0.35275 0.35357 0.35390 0.35435 0.35460 0.35495 0.35520 0.35682 0.35930 0.36217 0.36699 0.36936 0.37206 0.38038 0.39265 0.40444 0.40850 0.43860 0.44063 0.45156 0.46982 0.52451 0.56427 0.91671 1.10398 Angle between quadratic step and forces= 68.96 degrees. 1 2 0.00055650 0.00000026 0.00000014 0.00000004 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 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 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 2.49711 2.59248 2.04009 2.54579 2.58186 2.00754 2.03689 2.58540 2.03940 1.93326 2.75024 1.91717 2.84954 2.08048 2.06641 2.07521 2.68444 2.07290 4.81831 1.81894 2.58675 3.06545 2.88935 2.09034 2.09870 2.87060 2.06069 2.06094 5.95299 2.81673 2.81981 2.81547 5.61891 2.05255 2.05349 2.05289 2.05036 2.05317 2.05365 2.05299 2.05121 2.05321 2.19550 2.19457 1.82369 2.18885 1.96480 2.12954 1.86188 2.21106 2.20547 2.12287 1.84964 2.31066 1.92474 2.12168 2.23676 1.92820 1.84649 1.90665 1.92347 1.99470 1.89685 1.88909 1.90285 1.85414 1.91457 1.89245 1.91594 1.93341 1.86826 1.93926 2.25131 1.88350 1.74612 1.91230 1.96597 1.97209 1.88966 1.89365 1.82620 2.03016 1.93187 1.92031 1.84759 1.83783 1.88901 1.53999 1.89205 1.92690 1.93145 1.89472 1.90486 1.91324 2.27156 1.21947 1.98743 1.89821 1.89958 1.89694 1.92418 1.92212 1.92226 1.90995 1.89294 1.89611 1.91775 1.92420 1.92244 1.89807 1.90694 1.89440 1.92579 1.92219 1.91600 1.00342 2.25294 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0.00015 0.00010 0.00011 0.00009 0.00012 0.00014 0.00011 -0.00020 -0.00015 -0.00017 -0.00013 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00006 -0.00066 -0.00006 -0.00066 -0.00004 -0.00064 0.00102 0.00105 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00053 0.00132 -0.00012 2.49710 2.59248 2.04009 2.54580 2.58186 2.00757 2.03688 2.58540 2.03940 1.93327 2.75024 1.91717 2.84954 2.08048 2.06642 2.07522 2.68444 2.07289 4.81581 1.81894 2.58673 3.06536 2.88937 2.09034 2.09870 2.87057 2.06069 2.06093 5.95193 2.81674 2.81982 2.81548 5.61990 2.05256 2.05349 2.05289 2.05037 2.05317 2.05365 2.05299 2.05121 2.05321 2.19551 2.19458 1.82368 2.18886 1.96480 2.12952 1.86187 2.21096 2.20553 2.12288 1.84965 2.31065 1.92474 2.12168 2.23675 1.92814 1.84648 1.90662 1.92348 1.99470 1.89688 1.88908 1.90284 1.85413 1.91457 1.89243 1.91596 1.93341 1.86826 1.93926 2.25142 1.88351 1.74624 1.91229 1.96594 1.97211 1.88963 1.89366 1.82623 2.03016 1.93186 1.92031 1.84761 1.83784 1.88900 1.54020 1.89205 1.92690 1.93144 1.89472 1.90486 1.91325 2.27212 1.21994 1.98714 1.89821 1.89958 1.89693 1.92419 1.92212 1.92228 1.90995 1.89294 1.89610 1.91776 1.92419 1.92245 1.89807 1.90694 1.89440 1.92580 1.92219 1.91600 1.00309 2.25334 1.92225 3.25644 3.23730 3.19675 2.98339 3.13754 -0.00487 -0.00024 3.13658 0.00808 3.04912 -3.13429 -0.09326 3.13884 -0.00766 0.09739 -3.04911 -1.16822 1.69661 0.00500 -3.13143 3.14094 0.00451 -3.00399 1.14751 -0.91979 1.25495 -0.87673 -2.94404 -1.01142 -3.12487 1.03685 1.18148 -0.93197 -3.05343 -3.09200 1.07774 -1.04373 0.37499 2.47204 -1.77900 3.12895 1.02717 -1.04715 -0.49337 1.33484 -1.33953 2.83920 0.77416 2.86093 -1.31312 0.77387 -1.27204 0.83710 2.92408 0.70048 2.80962 -1.38658 0.40853 -1.70888 2.55732 2.98958 -1.22024 0.90115 0.83610 2.90947 -1.25232 -1.16255 0.91082 3.03221 1.63159 0.17951 -2.43732 2.39379 -0.47413 -1.92620 2.29061 -0.90614 -1.08822 3.09819 1.00449 3.10137 1.00460 -1.08911 1.01679 -1.07998 3.10950 1.09130 -3.09993 -1.01037 -3.12014 -1.02819 1.06137 -1.04082 1.05113 3.14069 0.95135 -1.15167 3.04259 -1.12936 3.05081 0.96188 3.08077 0.97775 -1.11118 -1.23862 0.96252 -0.89558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.003163 0.000556 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.628177e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 733 A 733 1161 828 75 75 1554.3031408579 43 43 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.321411 0.000000 2.136547 1.079569 0.000000 2.219860 1.347176 2.126578 0.000000 2.248318 2.176699 3.207852 1.366264 0.000000 3.308335 3.201611 4.183744 2.138496 1.077873 0.000000 1.371881 2.129631 3.181318 2.183457 1.368137 2.240989 0.000000 2.143987 3.158538 4.172543 3.238393 2.204740 2.762075 1.079203 0.000000 5.315087 4.477061 4.974837 3.162774 3.407901 2.900914 4.770367 5.555660 0.000000 5.752768 5.093384 5.723185 3.747005 3.637440 2.862796 4.990130 5.621971 1.023036 0.000000 7.137536 6.440690 7.005666 5.101106 5.020684 4.199726 6.364839 6.953165 2.050958 1.455364 0.000000 5.853230 5.221193 5.848043 3.916529 3.791397 3.049241 5.094773 5.702343 1.625088 1.014521 2.029920 0.000000 7.916793 7.416558 8.111894 6.076107 5.688808 4.704436 6.944601 7.335922 3.325038 2.430621 1.507912 2.723338 0.000000 7.781082 6.964892 7.413673 5.651133 5.754897 5.018436 7.118561 7.777423 2.504140 2.155983 1.100941 2.392481 2.127186 0.000000 7.271788 6.545254 7.062634 5.249400 5.240369 4.490571 6.558340 7.169824 2.338617 2.081665 1.093498 2.918199 2.131798 1.755264 0.000000 7.981852 7.533437 8.255508 6.210295 5.761949 4.767822 6.977601 7.322289 3.636594 2.665351 2.143823 2.537458 1.098154 2.506198 3.043949 0.000000 9.248482 8.689451 9.325831 7.346930 7.039011 6.073970 8.306746 8.705837 4.415771 3.662316 2.376154 3.982001 1.420545 2.554745 2.630147 2.081006 0.000000 7.594022 7.243283 8.028628 5.941771 5.360412 4.327887 6.521567 6.796113 3.581472 2.677307 2.143900 3.120091 1.096929 3.041961 2.461405 1.765029 2.084154 0.000000 9.806937 9.343341 10.040075 8.006456 7.568709 6.552821 8.779954 9.079637 5.202759 4.361925 3.211907 4.596257 1.945685 3.442421 3.507817 2.314090 0.962539 2.325803 0.000000 4.796358 3.623501 3.702632 2.674193 3.656201 3.746359 4.793268 5.795779 2.031447 3.051231 3.881921 3.441103 5.288067 4.054771 3.829397 5.641207 6.228543 5.527216 7.086952 0.000000 4.967697 3.850015 3.840299 3.129382 4.076756 4.252657 5.062716 6.039780 2.896858 3.854845 4.496442 4.480818 5.877390 4.794101 4.111806 6.425433 6.707440 5.967560 7.574249 1.368847 0.000000 5.186828 4.350935 4.649911 3.462579 3.930756 3.851897 4.952627 5.765140 2.794533 3.484701 3.962317 4.347627 5.146472 4.540573 3.357961 5.854932 5.941999 5.022796 6.742022 2.369262 1.528979 0.000000 5.992350 4.833371 4.665958 4.197711 5.179931 5.319362 6.157968 7.138575 3.590251 4.539649 4.909137 5.175065 6.348841 5.031147 4.408223 6.964491 6.989498 6.542860 7.902529 2.064734 1.106159 2.149829 0.000000 4.383206 3.269436 3.086943 2.933814 4.006275 4.443158 4.733714 5.730183 3.741212 4.682098 5.485111 5.242510 6.811123 5.838554 5.130646 7.315204 7.717752 6.808517 8.555878 2.072379 1.110584 2.156075 1.754338 0.000000 5.590412 4.942168 5.189102 4.355273 4.712132 4.753011 5.446965 6.144632 4.269227 4.859175 5.245893 5.759471 6.268049 5.894366 4.493782 7.065059 6.963567 5.968868 7.700770 3.738024 2.589385 1.519057 2.935025 2.701388 0.000000 6.158858 5.317347 5.630854 4.300948 4.668386 4.373578 5.802582 6.568126 2.729288 3.279344 3.347455 4.219417 4.534529 3.865744 2.549740 5.358930 5.133714 4.506795 5.966758 2.768323 2.169091 1.090468 2.412645 3.052664 2.098096 0.000000 4.510197 3.845203 4.379497 2.828079 2.997511 2.820884 4.062064 4.808066 2.421106 2.941983 3.687464 3.777783 4.704099 4.444511 3.277069 5.317372 5.690396 4.442208 6.408728 2.529140 2.160840 1.090600 3.051898 2.616902 2.090753 1.767113 0.000000 6.433352 5.984698 6.406713 5.276127 5.287495 5.087719 6.020856 6.526380 4.763527 5.080684 5.224190 6.059131 5.951033 6.006890 4.362013 6.851885 6.509057 5.476361 7.132817 4.805926 3.850524 2.441136 4.176424 4.130210 1.490551 2.519004 2.666853 0.000000 4.629224 4.191578 4.444234 3.963853 4.274123 4.590287 4.656167 5.298208 4.921874 5.520129 6.205101 6.309740 7.165607 6.922502 5.613306 7.842611 8.037639 6.760674 8.722730 4.210655 3.146484 2.472772 3.726704 2.734011 1.492179 3.372624 2.583417 2.421612 0.000000 6.658169 5.872836 5.874335 5.417656 6.001980 6.112522 6.717082 7.479612 5.201694 5.898533 6.107168 6.784863 7.243297 6.566340 5.262863 8.090960 7.758315 7.077468 8.555397 4.305150 2.977155 2.474788 2.770136 3.030014 1.489882 2.759772 3.377322 2.428535 2.437085 0.000000 7.258194 6.702671 7.095835 5.861186 5.917119 5.586537 6.801036 7.338933 4.743386 5.004582 4.848001 6.015253 5.559505 5.542467 3.861137 6.547495 5.906721 5.186315 6.553731 4.943941 4.058404 2.671936 4.185700 4.568123 2.107799 2.285818 3.074268 1.086165 3.365178 2.633863 0.000000 6.927388 6.584081 6.964186 6.039442 6.028335 5.915576 6.586745 7.013848 5.826806 6.146811 6.292792 7.117113 6.954063 7.078823 5.413666 7.865466 7.461377 6.414925 8.038224 5.740601 4.676050 3.388881 4.930830 4.778263 2.109166 3.546153 3.628952 1.086661 2.619875 2.665067 1.782563 0.000000 5.974977 5.680473 6.269164 4.899373 4.652293 4.341019 5.368134 5.762009 4.455024 4.608781 4.868160 5.556085 5.415998 5.783303 4.139433 6.252804 6.108903 4.799782 6.649963 4.837530 4.117385 2.630481 4.669657 4.409008 2.107005 2.775182 2.394929 1.086341 2.657727 3.369119 1.781016 1.781514 0.000000 4.239369 3.635932 3.660557 3.639593 4.251947 4.765257 4.565609 5.338340 5.007155 5.744327 6.544119 6.434735 7.639337 7.151409 6.038985 8.240426 8.560552 7.346013 9.298641 3.888567 2.820262 2.721703 3.379846 2.070923 2.116862 3.734117 2.940339 3.369299 1.085006 2.665142 4.195526 3.613340 3.651161 0.000000 5.359785 5.068746 5.276174 4.976266 5.201716 5.519043 5.421838 5.941675 5.955416 6.509263 7.108272 7.330729 7.995507 7.849201 6.437974 8.725037 8.794314 7.519811 9.444828 5.263112 4.125556 3.408527 4.555090 3.669497 2.105619 4.174837 3.574578 2.625520 1.086492 2.656021 3.608756 2.353065 2.992429 1.777469 0.000000 3.980451 3.762466 4.262152 3.466693 3.472735 3.759153 3.785361 4.328100 4.641755 5.104588 5.921349 5.845345 6.737650 6.744121 5.452668 7.336464 7.725468 6.231994 8.339470 4.267830 3.486280 2.672291 4.288219 3.157600 2.108117 3.577867 2.314997 2.644323 1.086742 3.375604 3.643727 2.959184 2.414792 1.781688 1.781817 0.000000 7.406545 6.543766 6.559849 5.922870 6.503842 6.473442 7.372577 8.151694 5.106737 5.761335 5.723470 6.668693 6.868569 6.073943 4.799779 7.771478 7.211737 6.807252 8.033843 4.377930 3.171221 2.649963 2.715465 3.546792 2.107287 2.496476 3.656453 2.687380 3.375913 1.086397 2.431327 3.072976 3.657840 3.639982 3.658671 4.192007 0.000000 6.375905 5.481772 5.297781 5.189521 5.986205 6.251974 6.642258 7.491800 5.320297 6.144692 6.495325 6.937354 7.751375 6.858529 5.759417 8.515689 8.342997 7.669757 9.183209 4.029336 2.667768 2.750966 2.339653 2.463206 2.113014 3.232676 3.673057 3.371476 2.633169 1.085455 3.649691 3.627492 4.193621 2.397154 2.956151 3.631758 1.782762 0.000000 7.202949 6.548530 6.554617 6.208941 6.697770 6.833055 7.276568 7.952643 6.181689 6.819835 7.002386 7.732679 8.038432 7.518942 6.111286 8.924816 8.508562 7.776661 9.256933 5.349252 4.013431 3.408656 3.831178 3.922567 2.104695 3.684782 4.179206 2.605054 2.685294 1.086513 2.903822 2.375572 3.613215 3.046593 2.442878 3.665032 1.781393 1.776762 0.000000 7.247564 6.097288 6.136138 5.053516 5.805550 5.546477 7.083112 8.010064 2.750472 3.402328 3.344578 3.631484 4.789164 2.804032 3.384226 5.135367 5.260592 5.472888 6.194892 2.563083 3.306449 3.936363 3.150187 4.286871 5.319769 3.545869 4.316927 6.060909 6.277017 5.534158 5.725160 7.066321 6.206331 6.115227 7.240267 6.436551 5.082300 5.409913 6.606596 0.000000 7.638325 6.498453 6.524463 5.475031 6.205704 5.933374 7.472204 8.387319 3.161753 3.809868 3.508687 4.291397 4.947580 3.091617 3.181839 5.512522 5.239581 5.544510 6.201388 2.880239 3.133322 3.557324 2.709175 4.174406 4.764045 2.973400 4.167256 5.428889 5.904451 4.779829 4.965301 6.383604 5.733984 5.833191 6.772207 6.202590 4.172254 4.756279 5.815235 1.161807 0.000000 7.171110 6.044097 6.093805 5.019285 5.753538 5.507055 7.006776 7.921697 2.897411 3.440221 3.594128 3.332723 4.918305 2.959780 3.959113 5.012945 5.509194 5.675189 6.380808 2.876515 3.951768 4.685407 3.985630 4.814228 6.145626 4.432425 4.863851 6.915615 6.943606 6.491861 6.665912 7.945478 6.933441 6.713555 7.963930 6.982044 6.138926 6.300764 7.574838 1.161319 2.318722 0.000000 3.237349 2.157183 2.556229 1.062343 2.171732 2.563628 3.214419 4.243414 2.418881 3.204200 4.452472 3.438942 5.607505 4.878143 4.563977 5.807984 6.787739 5.625653 7.527869 1.622167 2.297780 2.873080 3.320159 2.368725 4.015221 3.602431 2.460449 5.022243 3.961548 4.935500 5.446390 5.880983 4.785963 3.616907 5.035350 3.679243 5.293309 4.680531 5.844106 4.013654 4.439893 4.040362 0.000000 C11H24N4O4 C1 1 C1 1 C1 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9041,-2.5717,-.1235;-3.1794,-1.971,.8039;-3.5417,-1.6449,1.7671;-1.8982,-1.7958,.426;-1.7877,-2.309,-.8353;-.8538,-2.2912,-1.3731;-3.0288,-2.786,-1.1579;-3.3398,-3.2729,-2.0694;1.1406,-.9386,.2419;1.7088,-1.3665,-.4934;2.9338,-.6076,-.6968;1.9424,-2.2947,-.1569;3.6729,-1.1255,-1.9048;3.6234,-.6222,.1613;2.6727,.4414,-.8614;3.8963,-2.1926,-1.7727;4.8695,-.375,-2.0551;3.0372,-1.0379,-2.7945;5.3409,-.7194,-2.8204;-.12,-.2334,1.6703;-.7392,.9514,1.376;-.4741,1.3188,-.0843;-.3879,1.7851,2.0126;-1.8375,.9187,1.5373;-1.3763,2.3827,-.6856;.5449,1.6862,-.2103;-.6013,.4412,-.7192;-.8377,2.7546,-2.0248;-2.7602,1.8529,-.8607;-1.4103,3.5943,.1808;.1541,3.1787,-1.8969;-1.5025,3.4835,-2.4803;-.7855,1.8604,-2.6395;-3.1745,1.5979,.1091;-3.3663,2.6226,-1.3306;-2.717,.9714,-1.4949;-.3915,3.9317,.3495;-1.8868,3.3465,1.1241;-1.9808,4.3667,-.3275;2.2751,.1709,2.4885;2.2706,1.2906,2.1786;2.4127,-.9257,2.8451;-1.1447,-1.2719,.9611; 0.3207118 0.2111391 0.1859692 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 816 816 816 816 816 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.762021153054 -953.762021153 1 9.498949975427e+02 -5.337591077467e+03 1.879625316527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13053 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 1.74D+02 4.46D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 6.79D+01 2.74D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 7.88D-01 9.81D-02. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 1.08D-02 9.90D-03. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 4.88D-05 4.99D-04. 127 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 1.69D-07 5.13D-05. 57 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 3.21D-10 9.11D-07. 3 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 5.40D-13 4.41D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 1.09D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 835 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.220 5.930 241.004 0.136 7.351 237.668 290.573 8.629 281.815 0.012 8.106 271.886 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT39855.100S 2026-06-15T18:24:01.000 -19.01976 -19.01903 -18.96147 -18.87326 -14.30017 -14.19426 -14.14613 -14.13936 -10.20554 -10.09023 -10.09009 -10.08920 -10.08364 -10.08236 -10.08039 -10.07179 -10.05957 -10.05582 -10.04647 -1.10519 -1.06581 -0.99089 -0.97887 -0.96063 -0.90087 -0.83789 -0.81766 -0.70968 -0.70538 -0.70393 -0.68883 -0.67877 -0.60570 -0.55613 -0.55442 -0.54540 -0.53675 -0.51331 -0.50449 -0.48487 -0.48217 -0.47616 -0.46800 -0.46372 -0.45868 -0.45766 -0.44502 -0.42002 -0.41142 -0.39835 -0.39122 -0.38715 -0.37999 -0.37806 -0.37528 -0.36737 -0.36238 -0.36178 -0.36050 -0.35758 -0.35635 -0.34564 -0.32942 -0.32709 -0.32011 -0.31864 -0.31455 -0.29662 -0.25000 -0.24185 -0.23660 -0.20772 -0.20096 -0.18070 -0.17841 0.01082 0.02545 0.02975 0.03097 0.03562 0.04655 0.05567 0.05936 0.06210 0.06838 0.07351 0.07957 0.08287 0.08897 0.09096 0.10093 0.10759 0.11181 0.11496 0.11609 0.12279 0.12710 0.13451 0.13685 0.14179 0.14335 0.14498 0.15062 0.15228 0.16056 0.16299 0.17188 0.17496 0.18636 0.18757 0.19198 0.19941 0.20042 0.21038 0.21413 0.22335 0.23343 0.23878 0.23974 0.24483 0.24844 0.25933 0.26340 0.26687 0.27068 0.27209 0.28243 0.28575 0.28749 0.29231 0.29562 0.30418 0.31497 0.31593 0.31988 0.32579 0.33314 0.33561 0.34211 0.34659 0.35307 0.35540 0.36184 0.36875 0.37344 0.37761 0.38343 0.38953 0.39301 0.39570 0.39731 0.40150 0.40516 0.40736 0.41648 0.41754 0.42038 0.42703 0.42798 0.43232 0.43413 0.43886 0.44054 0.44324 0.44507 0.44933 0.45616 0.46158 0.46566 0.47163 0.47530 0.47846 0.48294 0.48476 0.48925 0.49482 0.49640 0.50468 0.51353 0.52101 0.52327 0.53215 0.53585 0.53942 0.54185 0.54472 0.55623 0.56428 0.56761 0.57409 0.58538 0.59343 0.59689 0.60890 0.61955 0.62575 0.63608 0.64384 0.64554 0.65347 0.66380 0.67318 0.67924 0.68764 0.69265 0.69722 0.71023 0.71628 0.72213 0.72800 0.73636 0.74742 0.75293 0.76105 0.76622 0.77833 0.78449 0.80133 0.80890 0.81145 0.82239 0.83032 0.83837 0.84387 0.84911 0.85935 0.86275 0.86541 0.86939 0.88222 0.90192 0.90437 0.92580 0.92875 0.94158 0.94788 0.95625 0.96864 0.97329 0.97986 0.98369 0.99385 1.00301 1.00741 1.02069 1.02543 1.03222 1.03812 1.04294 1.05421 1.06410 1.07097 1.08232 1.08450 1.09241 1.09808 1.12074 1.13953 1.14634 1.15611 1.16797 1.18279 1.19014 1.19847 1.20275 1.20832 1.22836 1.23916 1.24193 1.26306 1.26895 1.27452 1.30546 1.31483 1.33014 1.33376 1.35453 1.37005 1.37480 1.38035 1.38352 1.39693 1.40114 1.40398 1.41174 1.42205 1.43222 1.43854 1.44871 1.45514 1.46730 1.46812 1.48957 1.49599 1.50298 1.50657 1.51162 1.51448 1.52316 1.52993 1.53285 1.53966 1.54948 1.55231 1.56218 1.57054 1.57433 1.57675 1.58193 1.58559 1.58842 1.59959 1.60131 1.60629 1.61016 1.61937 1.62549 1.63386 1.64477 1.64770 1.66479 1.67142 1.67809 1.68315 1.69150 1.70426 1.70677 1.71420 1.72743 1.73813 1.74632 1.76285 1.77717 1.78218 1.79239 1.80339 1.81397 1.81770 1.82486 1.82855 1.83482 1.83941 1.84904 1.86266 1.86893 1.88182 1.89365 1.90248 1.91234 1.92392 1.93534 1.94282 1.95212 1.95380 1.95852 1.97036 1.98034 1.99800 2.00611 2.01359 2.02056 2.03593 2.05055 2.05624 2.06645 2.07258 2.08448 2.09075 2.10248 2.11199 2.12246 2.12686 2.13488 2.15222 2.16479 2.18911 2.19943 2.21265 2.21946 2.22714 2.24662 2.26215 2.26891 2.27651 2.27712 2.28410 2.28842 2.29384 2.29603 2.30399 2.30795 2.31817 2.32268 2.33559 2.34328 2.34950 2.37582 2.38646 2.39041 2.39955 2.41226 2.41989 2.42437 2.42770 2.43669 2.44288 2.44904 2.45524 2.46630 2.48454 2.48770 2.49449 2.50663 2.51763 2.53091 2.54298 2.54400 2.55722 2.57026 2.57136 2.57701 2.59082 2.59479 2.60687 2.61477 2.62710 2.63275 2.63686 2.64906 2.65341 2.66047 2.67007 2.67388 2.69125 2.69609 2.69906 2.71079 2.71810 2.72017 2.72322 2.73490 2.74490 2.74644 2.76739 2.77342 2.77917 2.78550 2.79936 2.80675 2.81123 2.82106 2.83298 2.83677 2.84880 2.85508 2.85891 2.86934 2.87772 2.87966 2.89669 2.90025 2.90753 2.91198 2.91579 2.92279 2.92411 2.93628 2.94221 2.95436 2.95774 2.97123 2.97839 2.98774 2.99351 3.00338 3.00433 3.01175 3.01817 3.03244 3.03594 3.05205 3.06035 3.07833 3.08649 3.09634 3.10669 3.11919 3.12293 3.13112 3.14015 3.14291 3.14800 3.15426 3.17032 3.17720 3.18695 3.18803 3.19756 3.20194 3.21309 3.22819 3.23484 3.25235 3.26036 3.26192 3.28315 3.28972 3.29332 3.30569 3.31981 3.33580 3.34213 3.35629 3.36199 3.37032 3.37445 3.37721 3.38750 3.40741 3.40979 3.41279 3.41484 3.42252 3.42333 3.43506 3.44586 3.44680 3.45139 3.46271 3.46916 3.48106 3.48666 3.49802 3.50922 3.51350 3.52018 3.52689 3.53126 3.54609 3.55592 3.56471 3.57163 3.57669 3.58274 3.59805 3.60262 3.61104 3.62695 3.63282 3.64305 3.67792 3.68292 3.69125 3.70542 3.71646 3.72131 3.73755 3.74636 3.75590 3.78547 3.79628 3.80760 3.83046 3.84005 3.84547 3.86386 3.89672 3.90056 3.90478 3.90819 3.91502 3.95022 3.96375 3.96834 3.97659 3.99407 4.01179 4.01884 4.02833 4.04844 4.07356 4.10599 4.11301 4.13858 4.15052 4.17701 4.18890 4.19728 4.21924 4.22601 4.24051 4.25270 4.26199 4.27365 4.32392 4.34336 4.34498 4.35760 4.36753 4.37274 4.38052 4.39687 4.43607 4.45066 4.48641 4.50537 4.52233 4.53674 4.55552 4.60089 4.60247 4.62157 4.63577 4.69674 4.71407 4.75783 4.78968 4.81285 4.85427 4.87704 4.89013 4.91265 4.93666 4.94131 4.94554 4.94872 4.98210 5.01708 5.03767 5.04373 5.07684 5.18633 5.20413 5.20657 5.21581 5.22568 5.22936 5.23975 5.25922 5.28923 5.29165 5.29619 5.31643 5.32729 5.34146 5.34588 5.34719 5.35063 5.35884 5.36921 5.38985 5.39755 5.40653 5.41648 5.42373 5.42857 5.44408 5.44897 5.46292 5.50144 5.51252 5.51948 5.56235 5.59151 5.59656 5.61676 5.63807 5.68703 5.69357 5.69941 5.74740 5.78541 5.79773 5.85397 5.85909 5.89142 5.92825 5.94746 5.95438 5.96724 6.03385 6.04477 6.07129 6.12872 6.13788 6.16761 6.19130 6.26522 6.27929 6.29674 6.40397 6.43211 6.44293 6.47442 6.52400 6.57986 6.62591 6.65217 6.70006 6.82983 6.83568 6.86654 6.98868 7.01107 7.06746 7.10357 7.11150 7.11894 7.20923 7.23731 7.31090 7.33627 7.55830 7.74469 22.49050 22.50479 22.52577 22.54664 22.55655 22.61266 22.67258 22.77133 22.94861 22.96436 24.15075 32.23786 32.37289 32.58732 32.72986 43.95780 44.15855 44.26306 44.36255 1-A. 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 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.720558 0.332670 0.132255 -0.422258 -0.029688 0.129234 0.043487 0.105365 0.156086 -0.579107 0.162585 0.198213 0.165166 0.020331 0.042971 0.030221 -0.640491 0.026600 0.370549 -0.876915 0.118565 -0.156127 0.038721 0.042957 0.162504 0.120881 0.111030 -0.130872 -0.193588 -0.164604 0.122535 0.119033 0.124882 0.129937 0.130496 0.133155 0.128645 0.131849 0.122939 0.817547 -0.443391 -0.432349 0.318541 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 20 21 22 25 28 29 30 40 41 42 N C N C C N C C O O C C N C C C C O O -0.720558 0.464925 -0.103717 0.099545 0.148852 -0.224808 0.225887 0.221987 -0.269942 -0.876915 0.200242 0.075784 0.162504 0.235578 0.199999 0.218829 0.817547 -0.443391 -0.432349 -0.00000 -3.67555547e-01 5.43238879e+00 -3.11351039e+00 2.54219808e+02 5.92957732e+00 2.41004477e+02 1.35519782e-01 7.35088880e+00 2.37667834e+02 -6.3012 -0.0008 -0.0004 0.0003 5.7123 11.0040 20.1471 26.6370 32.8850 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 18.5763 26.4388 32.6437 36.3273 47.1596 51.1435 59.7202 61.9871 64.5313 71.7902 77.8272 83.8365 96.3418 105.2576 116.8088 144.2024 146.4060 168.6859 188.0146 229.6474 259.2031 265.3479 283.0188 308.7276 310.3317 314.7471 360.0852 371.4587 379.6214 423.7484 450.9188 462.5838 501.5891 527.6875 593.1135 645.1656 675.0807 685.9660 758.5112 766.1474 812.0612 823.8256 832.0840 858.1187 897.1761 907.7643 915.0753 933.3141 962.8385 978.1305 995.7646 1044.0147 1059.4016 1079.3475 1081.3175 1088.1505 1093.5264 1111.1773 1121.2091 1133.4647 1138.2205 1152.5563 1172.9491 1182.0042 1204.7511 1210.5717 1235.0108 1242.6413 1257.0558 1282.2749 1282.5987 1306.9007 1309.3509 1343.0554 1353.4004 1355.5929 1367.1687 1373.0188 1405.8893 1419.8252 1436.5938 1439.1367 1460.4001 1465.8809 1467.2292 1472.4808 1473.0116 1480.3004 1483.3988 1488.1312 1493.5067 1499.8909 1504.5647 1512.5001 1514.5141 1526.9066 1583.0575 1666.4741 2394.6451 2640.3007 2864.5523 2909.4566 2963.4586 2991.2933 3036.7576 3070.9485 3073.0380 3082.3853 3085.5994 3088.6485 3143.6633 3196.4578 3198.9948 3201.5194 3201.7852 3207.8743 3209.5803 3231.1413 3236.0079 3257.1278 3337.2199 3516.7848 3816.6478 5.3922 5.9513 6.1217 4.9976 3.5572 3.8493 5.5193 5.2815 3.0380 6.0611 6.8491 4.8125 2.7299 4.0961 4.3608 3.1981 3.1352 10.5437 2.8132 2.8572 1.2047 1.1056 2.4623 1.4970 1.5306 1.2945 2.3660 2.7661 2.6075 1.3920 2.2426 2.7388 3.4191 2.7333 12.6659 3.4830 12.6478 3.6482 2.3651 1.2256 1.5108 1.0987 1.3770 1.3714 3.1544 4.0523 5.9630 1.2502 2.6083 2.6424 2.1632 2.8593 6.0838 1.4976 1.1993 1.3340 2.6865 1.5453 2.6971 1.2929 1.2133 1.7130 1.5715 4.7981 1.2622 1.4511 1.4404 1.1570 1.7990 1.9232 1.9685 1.2654 1.2503 1.1344 2.7118 1.4507 5.4543 1.4622 1.3225 1.2568 1.1468 1.1491 1.1093 1.0400 1.0499 1.0482 1.5419 1.1475 2.6727 1.0687 1.0658 1.0664 1.0907 1.5859 1.6440 1.0861 1.8261 1.0846 12.8587 1.1280 1.0681 1.0865 1.0695 1.0572 1.1027 1.0933 1.0590 1.0324 1.0316 1.0331 1.1078 1.1079 1.1081 1.1084 1.1079 1.1082 1.1069 1.0903 1.0961 1.1064 1.0654 1.0800 1.0664 0.0011 0.0025 0.0038 0.0039 0.0047 0.0059 0.0116 0.0120 0.0075 0.0184 0.0244 0.0199 0.0149 0.0267 0.0351 0.0392 0.0396 0.1768 0.0586 0.0888 0.0477 0.0459 0.1162 0.0841 0.0868 0.0756 0.1807 0.2249 0.2214 0.1473 0.2687 0.3453 0.5068 0.4484 2.6252 0.8542 3.3961 1.0114 0.8017 0.4239 0.5870 0.4393 0.5617 0.5950 1.4960 1.9674 2.9419 0.6416 1.4247 1.4895 1.2637 1.8362 4.0230 1.0279 0.8262 0.9306 1.8927 1.1242 1.9976 0.9786 0.9261 1.3407 1.2739 3.9496 1.0794 1.2529 1.2944 1.0526 1.6749 1.8631 1.9079 1.2734 1.2629 1.2056 2.9266 1.5707 6.0067 1.6241 1.5401 1.4928 1.3944 1.4023 1.3939 1.3167 1.3317 1.3391 1.9712 1.4815 3.4651 1.3944 1.4007 1.4135 1.4548 2.1375 2.2218 1.4919 2.6963 1.7747 43.4441 4.6332 5.1638 5.4189 5.5339 5.5733 5.9916 6.0747 5.8922 5.7792 5.7870 5.8070 6.4503 6.6696 6.6811 6.6933 6.6915 6.7191 6.7185 6.7067 6.7625 6.9158 6.9909 7.8701 9.1522 6.7481 1.3622 4.6741 8.7690 5.3917 0.5333 1.9934 3.5095 1.4145 0.4500 1.2437 4.7638 7.8506 2.2690 18.2803 6.9556 23.8706 20.5736 21.3040 73.4496 24.4550 175.4153 135.9336 2.4804 28.0365 25.4449 6.6313 15.5148 3.2773 73.1376 0.5013 3.8693 10.3600 6.7992 188.2280 6.6905 52.1998 29.7333 6.5612 67.8486 0.9881 16.0230 58.6053 0.9728 104.6780 59.0902 16.9133 186.4306 28.4162 30.3166 2.0425 13.5313 232.9691 52.1499 0.0449 4.9919 1.4610 99.1792 169.8644 91.8093 133.7009 20.3001 4.9368 8.1777 18.4463 10.8633 1.7883 44.2270 0.4375 4.9553 7.6575 0.0699 8.0291 3.4572 14.9842 12.2544 18.8807 13.0640 6.6146 14.3948 0.8090 1.7872 1.6809 2.1960 2.3963 2.2773 3.4589 1.9562 20.3272 43.0356 39.7438 68.8421 0.2320 10.4489 12.9697 6.1706 24.1177 32.9436 1075.6424 3395.2802 348.6225 102.8082 138.6045 106.5385 61.4127 85.5585 29.7329 16.3728 15.2653 5.7720 15.4538 2.0488 6.7218 2.7637 7.5080 2.3746 2.5971 10.0272 2.8755 6.7600 422.5908 29.0002 74.3885 -0.08 0.05 0.06 -0.06 0.05 0.05 -0.05 0.09 0.03 -0.05 -0.02 0.05 -0.07 -0.06 0.06 -0.07 -0.12 0.06 -0.09 -0.02 0.07 -0.11 -0.03 0.09 0.00 -0.04 0.03 0.02 -0.00 0.02 -0.04 0.10 -0.00 0.11 0.02 0.02 -0.04 0.19 -0.04 -0.02 0.14 -0.03 -0.13 0.08 0.03 0.05 0.20 -0.07 -0.10 0.28 -0.06 -0.07 0.16 -0.02 -0.10 0.34 -0.07 -0.01 -0.04 0.02 0.02 -0.04 -0.02 0.06 -0.07 -0.02 0.01 -0.03 -0.03 0.01 -0.02 -0.05 0.11 -0.06 -0.07 0.08 -0.10 0.00 0.06 -0.08 -0.01 0.16 -0.11 -0.06 0.10 -0.03 -0.09 0.12 -0.04 -0.09 0.17 -0.13 -0.05 0.19 -0.10 -0.10 0.15 -0.12 -0.04 0.07 0.01 -0.10 0.14 -0.02 -0.13 0.09 -0.04 -0.07 0.13 -0.07 -0.08 0.09 -0.01 -0.10 0.16 -0.04 -0.12 -0.02 -0.07 0.05 -0.02 -0.05 0.10 -0.02 -0.08 0.00 -0.03 -0.03 0.03 -0.10 -0.01 0.18 -0.01 -0.00 0.11 0.07 0.00 0.14 -0.05 -0.01 -0.00 -0.16 -0.02 -0.01 -0.21 -0.04 -0.09 -0.19 -0.02 0.11 -0.27 -0.02 0.14 0.07 0.07 -0.13 0.08 0.10 -0.13 0.14 0.04 -0.00 0.02 0.06 -0.18 0.21 0.06 0.03 0.07 -0.03 0.05 0.21 0.07 0.03 0.14 0.04 0.00 0.25 0.01 0.16 0.28 0.13 -0.01 0.28 0.04 0.16 0.03 -0.02 -0.11 0.02 -0.02 -0.07 -0.03 0.01 -0.08 0.04 -0.03 -0.07 0.02 -0.02 -0.04 -0.05 0.02 -0.03 -0.03 0.01 -0.10 -0.05 0.02 -0.09 -0.09 0.06 -0.03 -0.05 0.02 -0.00 -0.03 -0.00 0.00 -0.08 0.06 -0.05 -0.10 0.06 0.01 -0.10 0.07 -0.06 -0.02 -0.01 0.00 -0.07 0.03 0.04 -0.06 0.04 -0.03 -0.03 -0.00 -0.01 -0.01 -0.02 0.01 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0.180402e+09 8.256242 19.010699 0.773403e+07 6.888406 15.861140 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9342 13.8078 -7.9138 15.9422 -135.3331 -98.3884 -112.2382 -40.8404 -6.4632 -3.1693 -20.0132 16.9315 3.0817 -40.8404 -6.4632 -3.1693 130.8717 150.1160 -50.7853 25.1508 85.3654 -39.3097 19.3139 18.1872 -34.3093 31.8436 -5043.1396 -2400.5913 -1540.1006 -680.9156 -253.6779 -386.9860 -67.4783 -134.8304 21.7943 -1304.4397 -783.5601 -653.4394 71.8145 12.3052 -54.3302 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