Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 67 68 363 (5D, 7F) def2SVP 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 220.9329999999999 0 2 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6866,1.6835,.0037;1.677,.2146,.3518;.9031,-.1331,-.059;2.779,-.6648,-.2204;2.1083,2.1812,-1.0036;3.447,-.4513,-1.1911;2.8228,-1.798,.4676;1.0505,2.3644,.9532;3.6921,-2.8161,-.013;4.7327,-2.4738,-.0173;3.5835,-3.6711,.6682;3.4087,-3.1174,-1.0334;.8539,3.7529,.732;1.8188,4.2791,.6737;.2976,3.9251,-.1982;.2816,4.1231,1.5915;-2.2074,-.7158,-.2671;-2.2067,-1.8497,.7256;-3.077,-1.7153,1.3879;-3.4806,-.7628,-1.0678;-3.3734,-.0187,-1.8639;-3.4788,-1.7502,-1.5638;-2.0891,.5796,.5018;-1.1183,.5383,1.0236;-2.876,.5806,1.2684;-.9425,-2.0027,1.5555;-.7767,-1.1628,2.2343;-1.0727,-2.9019,2.1814;-.0478,-2.1403,.9293;-4.7951,-.5485,-.3224;-5.6165,-.6248,-1.0522;-4.978,-1.3049,.4662;-4.8567,.4536,.1358;-2.1526,1.8495,-.3218;-3.1046,1.9694,-.8537;-2.0508,2.7037,.373;-1.3343,1.8971,-1.0518;-1.0183,-.9177,-1.318;-.8086,-2.0894,-1.5677;-.955,-.0399,-2.1553;-2.3849,-2.7594,.1334;1.6356,.0784,1.4511; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=add1.log chk=add1.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq 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=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 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 coments 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 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 1 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 2 2 2 3 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 38 38 2 5 8 3 4 42 24 29 38 6 7 9 13 10 11 12 14 15 16 18 20 23 38 19 26 41 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 39 40 1.5096 1.2001 1.3303 0.9427 1.5216 1.1085 2.3893 2.431 2.4274 1.1975 1.3264 1.4224 1.4197 1.0955 1.0985 1.1011 1.1005 1.0974 1.0971 1.507 1.5048 1.5111 1.5998 1.1019 1.52 1.1 1.0949 1.105 1.5262 1.1029 1.0985 1.5149 1.0925 1.1033 1.1007 1.1015 1.1079 1.1036 1.097 1.1058 1.0976 1.2163 1.2147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 5 1 1 1 3 3 4 2 2 24 24 29 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 18 20 20 23 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 3 18 18 18 27 27 28 3 20 20 20 31 31 32 23 23 23 35 35 36 3 3 3 17 17 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 24 26 26 26 26 26 26 29 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 5 8 8 3 4 42 4 42 42 24 29 29 38 38 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 38 23 38 38 19 26 41 26 41 41 21 22 30 22 30 30 24 25 34 25 34 34 23 27 28 29 28 29 29 26 31 32 33 32 33 33 35 36 37 36 37 37 17 39 40 39 40 40 126.8259 109.2927 123.6944 105.2867 118.099 110.3965 102.5612 110.8675 109.2099 113.1684 116.6471 73.5527 69.8887 68.5551 127.2858 108.8198 123.6662 117.1557 117.1042 110.9873 106.6845 110.5854 109.849 109.0559 109.6513 110.7634 110.8397 106.2746 108.9382 109.7232 110.2799 109.1126 108.0461 109.7189 111.3328 105.9875 112.5987 107.6848 115.8354 105.5198 109.9408 107.2472 110.2048 106.4298 105.3915 117.6723 106.3012 110.1232 110.247 106.1097 107.4444 116.0216 107.4817 109.0001 110.3987 122.744 112.8338 107.0726 112.214 106.9721 109.0417 108.4694 116.4879 107.9929 113.2072 112.2299 107.5328 107.2367 108.3712 113.0565 107.5862 111.5068 107.4601 108.6482 108.4042 101.9376 106.3427 94.748 112.6203 113.5975 123.0693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 2 2 3 3 38 38 24 24 -1 -2 183.0571 estimate D2E/DX2|estimate D2E/DX2 174.8519 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 5 5 5 8 8 8 2 5 1 1 4 4 42 42 1 1 3 3 42 42 2 29 38 2 24 38 24 24 24 29 29 29 2 6 4 4 4 1 1 1 20 20 20 23 23 23 38 38 38 18 18 18 23 23 23 38 38 38 18 18 18 20 20 20 38 38 38 18 18 18 20 20 20 23 23 23 17 17 17 19 19 19 41 41 41 17 17 17 21 21 21 22 22 22 17 25 34 17 17 17 24 24 24 25 25 25 18 27 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 2 2 2 2 2 2 8 8 3 3 3 3 3 3 4 4 4 4 4 4 24 24 24 29 29 29 38 38 38 38 38 38 7 7 9 9 9 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 24 24 24 34 34 34 34 34 34 34 34 34 29 29 29 3 4 42 3 4 42 13 13 24 29 24 29 24 29 6 7 6 7 6 7 23 23 23 26 26 26 17 39 40 17 39 40 9 9 10 11 12 14 15 16 19 26 41 19 26 41 19 26 41 21 22 30 21 22 30 21 22 30 24 25 34 24 25 34 24 25 34 3 39 40 3 39 40 3 39 40 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 3 3 3 35 36 37 35 36 37 35 36 37 3 3 3 -83.8734 29.7995 156.4172 91.2709 -155.0561 -28.4385 -174.3915 0.9373 -72.4608 -155.0012 163.4041 80.8637 46.9358 -35.6046 -22.3112 163.0616 92.8503 -81.7768 -149.4979 35.875 155.2387 -92.2842 -19.6132 102.5055 -5.6041 -79.9861 -14.1491 -132.2919 101.1996 65.4746 -52.6682 -179.1766 173.1261 -1.7383 61.1281 -179.2268 -60.0445 -63.3194 57.7255 177.5589 -60.4405 176.0485 53.8599 60.7462 -62.7648 175.0466 -176.1532 60.3358 -61.8528 -172.0388 -59.4137 63.9299 68.7976 -178.5773 -55.2337 -53.9565 58.6686 -177.9878 62.184 -52.5566 -176.6108 -178.0183 67.2411 -56.813 -59.1475 -173.888 62.0578 -79.4477 34.1093 179.9099 162.8738 -83.5691 62.2315 40.9259 154.483 -59.7164 65.9465 -176.6251 -57.718 -56.3772 61.0512 179.9583 -174.3859 -56.9574 61.9497 -179.4476 -60.5086 62.5628 58.393 177.332 -59.5966 -58.5932 60.3458 -176.5828 46.5931 161.3082 -79.0266 61.6431 -179.8682 -61.1255 -178.7088 -60.2201 58.5227 -60.8681 57.6206 176.3634 79.686 -46.0734 -162.2316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 380 A 363 A 600 380 1331.8218908996 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 33 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00124 0.00210 0.00234 0.00344 0.00378 0.00502 0.00529 0.00645 0.00825 0.00973 0.01267 0.01413 0.01939 0.02145 0.02589 0.02820 0.03128 0.03327 0.03419 0.03456 0.03769 0.03978 0.04033 0.04153 0.04525 0.04700 0.04836 0.04995 0.05087 0.05261 0.05385 0.05430 0.05463 0.05722 0.05867 0.06079 0.06168 0.06396 0.06738 0.07053 0.07520 0.08569 0.08816 0.09014 0.09086 0.09500 0.10137 0.10194 0.10397 0.10625 0.10747 0.11129 0.11520 0.12144 0.12686 0.13090 0.14968 0.15620 0.15808 0.15991 0.15999 0.16001 0.16017 0.16022 0.16031 0.16060 0.16076 0.16152 0.16368 0.17377 0.19336 0.21894 0.23475 0.23671 0.24242 0.24564 0.24996 0.25092 0.25506 0.26120 0.27276 0.28311 0.29427 0.29702 0.29794 0.30920 0.31262 0.31424 0.31980 0.32463 0.32757 0.32960 0.33094 0.33247 0.33309 0.33451 0.33499 0.33563 0.33610 0.33663 0.33788 0.33807 0.33860 0.33992 0.34035 0.34122 0.34170 0.34310 0.34589 0.35150 0.35330 0.37784 0.38853 0.42210 0.42731 0.59552 0.60525 1.05290 1.06208 -1.45587438e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.82410 2.27890 2.52958 2.17220 2.83360 2.07304 4.44940 4.53688 3.95568 2.27717 2.52649 2.68624 2.68659 2.07697 2.06907 2.07682 2.07696 2.07685 2.06923 2.83947 2.84765 2.83796 3.02461 2.07746 2.86849 2.07535 2.07245 2.07608 2.87438 2.07027 2.08048 2.86566 2.07656 2.07724 2.07537 2.07690 2.07572 2.07694 2.07680 2.07640 2.07508 2.30054 2.29605 2.19962 1.93377 2.14700 1.84765 2.03997 1.94837 1.85240 1.84337 1.91755 1.76451 1.90722 1.31393 1.32285 1.28221 2.22620 1.90783 2.14906 2.04095 2.03686 1.93361 1.85384 1.93328 1.92036 1.90208 1.92046 1.93150 1.93430 1.85423 1.90114 1.92054 1.92200 1.89489 1.89953 1.91441 1.94178 1.86022 1.95204 1.88154 2.02024 1.84831 1.91196 1.87986 1.91641 1.85700 1.84280 2.04042 1.86034 1.92427 1.92888 1.86333 1.87829 2.02180 1.86621 1.90266 1.92474 2.00653 1.96512 1.88361 1.95310 1.87006 1.89870 1.88997 2.03599 1.88045 1.97249 1.96471 1.87254 1.87263 1.89612 1.96988 1.88341 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2.17220 2.83360 2.07305 4.44920 4.53678 3.95571 2.27717 2.52649 2.68623 2.68658 2.07697 2.06907 2.07682 2.07696 2.07686 2.06923 2.83947 2.84766 2.83795 3.02464 2.07746 2.86849 2.07535 2.07245 2.07608 2.87438 2.07028 2.08048 2.86566 2.07656 2.07724 2.07536 2.07690 2.07572 2.07694 2.07681 2.07640 2.07507 2.30053 2.29605 2.19962 1.93376 2.14701 1.84770 2.03995 1.94836 1.85241 1.84337 1.91752 1.76459 1.90712 1.31385 1.32290 1.28220 2.22619 1.90782 2.14908 2.04097 2.03686 1.93362 1.85384 1.93328 1.92035 1.90209 1.92046 1.93151 1.93430 1.85422 1.90114 1.92055 1.92199 1.89490 1.89953 1.91441 1.94177 1.86020 1.95205 1.88155 2.02023 1.84830 1.91196 1.87986 1.91642 1.85699 1.84280 2.04043 1.86035 1.92425 1.92890 1.86335 1.87829 2.02178 1.86620 1.90267 1.92473 2.00653 1.96511 1.88362 1.95308 1.87007 1.89870 1.88998 2.03620 1.88045 1.97251 1.96470 1.87253 1.87264 1.89612 1.96988 1.88341 1.95058 1.87244 1.89453 1.88983 1.82510 1.90137 1.68536 1.94769 1.96809 2.09598 3.08749 3.08025 -1.31848 0.73931 2.96729 1.74440 -2.48099 -0.25301 -3.06596 -0.00028 -1.27695 -2.64052 2.82707 1.46349 0.79154 -0.57204 -0.03041 3.12588 2.02482 -1.10208 -2.27331 0.88299 2.74254 -1.66918 -0.33771 1.74581 0.05565 -1.32742 -0.23052 -2.31481 1.78735 1.14064 -0.94365 -3.12467 3.12781 0.00013 1.05823 -3.13986 -1.05481 -1.11086 1.00025 3.08792 -1.07807 3.05784 0.93021 1.03802 -1.10926 3.04630 -3.10441 1.03150 -1.09613 -2.99363 -1.02105 1.13163 1.19964 -3.11096 -0.95828 -0.93258 1.04000 -3.09050 1.09552 -0.90284 -3.06541 -3.10051 1.18432 -0.97825 -1.02240 -3.02075 1.09986 -1.41515 0.63766 3.05780 2.81986 -1.41050 1.00963 0.69414 2.74696 -1.11609 1.15790 -3.06496 -0.98723 -0.97328 1.08704 -3.11841 -3.03439 -0.97407 1.10366 -3.13457 -1.06889 1.08741 1.02548 3.09116 -1.03572 -1.02672 1.03896 -3.08792 0.78171 2.78822 -1.41429 1.09317 -3.12408 -1.04814 -3.08889 -1.02295 1.05299 -1.04504 1.02090 3.09684 1.24185 -0.94051 -2.96737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001442 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.279155e-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 1 1 1 2 2 2 3 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 38 38 2 5 8 3 4 42 24 29 38 6 7 9 13 10 11 12 14 15 16 18 20 23 38 19 26 41 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 39 40 1.4944 1.2059 1.3386 1.1495 1.4995 1.097 2.3545 2.4008 2.0933 1.205 1.337 1.4215 1.4217 1.0991 1.0949 1.099 1.0991 1.099 1.095 1.5026 1.5069 1.5018 1.6006 1.0993 1.5179 1.0982 1.0967 1.0986 1.5211 1.0955 1.1009 1.5164 1.0989 1.0992 1.0982 1.099 1.0984 1.0991 1.099 1.0988 1.0981 1.2174 1.215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 5 1 1 1 3 3 4 2 2 24 24 29 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 18 20 20 23 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 3 18 18 18 27 27 28 3 20 20 20 31 31 32 23 23 23 35 35 36 3 3 3 17 17 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 24 26 26 26 26 26 26 29 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 2 3 38 24 -1 176.8928 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 5 5 5 8 8 8 2 5 1 1 4 4 42 42 1 1 3 3 42 42 2 29 38 2 24 38 24 24 24 29 29 29 2 6 4 4 4 1 1 1 20 20 20 23 23 23 38 38 38 18 18 18 23 23 23 38 38 38 18 18 18 20 20 20 38 38 38 18 18 18 20 20 20 23 23 23 17 17 17 19 19 19 41 41 41 17 17 17 21 21 21 22 22 22 17 25 34 17 17 17 24 24 24 25 25 25 18 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 2 2 2 2 2 2 8 8 3 3 3 3 3 3 4 4 4 4 4 4 24 24 24 29 29 29 38 38 38 38 38 38 7 7 9 9 9 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 24 24 24 34 34 34 34 34 34 34 34 34 29 29 3 4 42 3 4 42 13 13 24 29 24 29 24 29 6 7 6 7 6 7 23 23 23 26 26 26 17 39 40 17 39 40 9 9 10 11 12 14 15 16 19 26 41 19 26 41 19 26 41 21 22 30 21 22 30 21 22 30 24 25 34 24 25 34 24 25 34 3 39 40 3 39 40 3 39 40 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 3 3 3 35 36 37 35 36 37 35 36 37 3 3 -75.5347 42.366 170.0234 99.9543 -142.145 -14.4876 -175.6636 -0.014 -73.16 -151.292 161.9831 83.8511 45.3543 -32.7777 -1.7564 179.088 115.9967 -63.159 -130.2675 50.5769 157.1313 -95.634 -19.3461 100.0147 3.1804 -76.0591 -13.2116 -132.6334 102.4057 65.3562 -54.0656 -179.0265 179.2078 0.0072 60.6321 -179.9005 -60.4362 -63.6922 57.2655 176.8813 -61.7737 175.1964 53.2919 59.4694 -63.5605 174.5351 -177.8753 59.0948 -62.8096 -171.5292 -58.5084 64.8299 68.7278 -178.2514 -54.9132 -53.4395 59.5813 -177.0804 62.7665 -51.731 -175.638 -177.6484 67.8541 -56.0529 -58.5805 -173.0781 63.0149 -81.0762 36.5394 175.2046 161.5724 -80.812 57.8532 39.7769 157.3925 -63.9423 66.3343 -175.6183 -56.5734 -55.7731 62.2743 -178.6809 -173.8655 -55.8181 63.2268 -179.6017 -61.2472 62.2998 58.7506 177.1051 -59.3479 -58.8316 59.5229 -176.9301 44.7864 159.7512 -81.0351 62.6287 -179.0014 -60.0597 -176.9871 -58.6171 60.3245 -59.8824 58.4875 177.4292 71.1613 -53.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0365800904 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 220.9329999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6867,1.6835,.0037;1.677,.2146,.3519;.9031,-.1331,-.059;2.779,-.6648,-.2204;2.1083,2.1812,-1.0036;3.447,-.4513,-1.1911;2.8228,-1.798,.4676;1.0505,2.3644,.9532;3.6921,-2.8161,-.013;4.7327,-2.4738,-.0172;3.5835,-3.6711,.6682;3.4087,-3.1174,-1.0334;.8539,3.7529,.732;1.8188,4.2791,.6737;.2976,3.9251,-.1982;.2816,4.1231,1.5915;-2.2074,-.7158,-.2671;-2.2067,-1.8497,.7256;-3.077,-1.7153,1.3879;-3.4806,-.7628,-1.0678;-3.3734,-.0187,-1.8639;-3.4789,-1.7502,-1.5638;-2.0891,.5796,.5018;-1.1183,.5382,1.0236;-2.876,.5806,1.2684;-.9424,-2.0027,1.5555;-.7767,-1.1628,2.2343;-1.0727,-2.9019,2.1814;-.0478,-2.1403,.9293;-4.7951,-.5485,-.3224;-5.6165,-.6248,-1.0522;-4.978,-1.3049,.4662;-4.8567,.4536,.1358;-2.1526,1.8495,-.3218;-3.1046,1.9695,-.8537;-2.0508,2.7037,.373;-1.3343,1.8971,-1.0518;-1.0183,-.9177,-1.318;-.8086,-2.0894,-1.5677;-.955,-.0399,-2.1553;-2.3849,-2.7594,.1334;1.6356,.0784,1.4511; 0.000000 1.509620 0.000000 1.979378 0.942661 0.000000 2.599586 1.521562 1.956435 0.000000 1.200101 2.427139 2.775083 3.027067 0.000000 3.013894 2.440669 2.802497 1.197528 2.959277 0.000000 3.691450 2.318780 2.595038 1.326438 4.302249 2.225900 0.000000 1.330333 2.318577 2.698871 3.679800 2.231911 4.274229 4.549992 0.000000 4.926338 3.657750 3.870300 2.346292 5.335116 2.653399 1.422446 5.894885 0.000000 5.153809 4.086674 4.488455 2.670338 5.434103 2.668638 2.083182 6.156970 1.095482 0.000000 5.719341 4.339721 4.497814 3.236429 6.262629 3.720558 2.031575 6.551666 1.098505 1.795550 0.000000 5.204731 4.002450 4.016584 2.659452 5.455920 2.671013 2.082572 6.289464 1.101078 1.788878 1.797946 0.000000 2.346533 3.652608 3.966010 4.912105 2.656265 5.300674 5.895658 1.419672 7.194614 7.374115 7.910116 7.539483 0.000000 2.683973 4.079723 4.565440 5.115057 2.701553 5.339058 6.162965 2.081921 7.370471 7.387162 8.143709 7.755667 1.100528 0.000000 2.644843 3.996675 4.105544 5.217780 2.639811 5.482468 6.290797 2.080454 7.549953 7.787744 8.321661 7.744238 1.097412 1.788689 0.000000 3.232255 4.331397 4.607231 5.696027 3.720597 6.220007 6.540738 2.022871 7.896858 8.119139 8.515017 8.312311 1.097082 1.797128 1.800693 0.000000 4.581872 4.041961 3.171471 4.986898 5.249831 5.735468 5.197487 4.646585 6.267438 7.163702 6.568370 6.155908 5.508094 6.484152 5.274264 5.750203 0.000000 5.306799 4.414040 3.637700 5.211118 6.152836 6.131288 5.036328 5.330980 6.022926 7.006906 6.070197 6.019412 6.384035 7.332704 6.361820 6.528054 1.507030 0.000000 6.013306 5.234345 4.520853 6.163031 6.913005 7.128189 5.971706 5.819713 6.999707 7.971316 6.978967 7.063485 6.766331 7.772450 6.761469 6.738571 2.119971 1.101913 0.000000 5.816617 5.437998 4.542173 6.317482 6.317248 6.935661 6.569779 5.864714 7.535069 8.455195 7.834149 7.280618 6.512983 7.519114 6.083395 6.715541 1.504787 2.453686 2.664730 0.000000 5.655983 5.520067 4.643255 6.400869 5.969067 6.867125 6.855284 5.760800 7.821356 8.668759 8.255320 7.502534 6.231745 7.202095 5.639627 6.515717 2.096500 3.379240 3.679759 1.094936 0.000000 6.397660 5.840662 4.907268 6.491828 6.854697 7.056408 6.621149 6.616706 7.413794 8.387233 7.651712 7.041892 7.370769 8.332133 6.952436 7.654657 2.090016 2.621050 2.979207 1.105034 1.760459 0.000000 3.965212 3.786738 3.126655 5.076284 4.738117 5.880198 5.457199 3.639558 6.724516 7.492009 7.090486 6.800757 4.334058 5.383965 4.168763 4.400463 1.511067 2.442408 2.650979 2.490397 2.757579 3.409774 0.000000 3.196803 2.893074 2.389344 4.264262 4.149705 5.169701 4.615146 2.836140 5.955420 6.662618 6.320775 6.171589 3.782696 4.768952 3.868894 3.890215 2.103457 2.641089 3.007899 3.412762 3.705854 4.183765 1.102885 0.000000 4.861394 4.658720 4.068532 5.978819 5.706744 6.862460 6.226961 4.324179 7.504678 8.299077 7.756451 7.646587 4.925767 6.006062 4.838161 4.756451 2.117866 2.578543 2.307780 2.761902 3.227691 3.717232 1.098537 1.775119 0.000000 4.786200 3.636813 3.083464 4.335059 5.775897 5.405305 3.924572 4.837965 4.959971 5.907884 4.904631 5.184323 6.085352 6.918265 6.304879 6.246998 2.564754 1.519981 2.160322 3.855021 4.640894 4.028295 3.015507 2.601937 3.239505 0.000000 4.375501 3.385480 3.023451 4.349301 5.476315 5.484423 4.059654 4.173887 5.268228 6.094396 5.268349 5.658224 5.392611 6.227875 5.740925 5.429048 2.916152 2.189246 2.512574 4.286647 4.984742 4.698165 2.785722 2.115730 2.894789 1.092528 0.000000 5.777674 4.540952 4.072957 5.060487 6.789756 6.148680 4.396616 5.809476 5.246565 6.222564 4.956008 5.519434 7.078018 7.886686 7.358500 7.178617 3.472980 2.124220 2.460654 4.575038 5.474512 4.598101 3.996855 3.630007 4.026559 1.103307 1.764831 0.000000 4.299545 2.975520 2.430966 3.389626 5.201961 4.422903 2.927530 4.636696 3.915584 4.884726 3.949426 4.093183 5.965018 6.690132 6.178959 6.306938 2.850371 2.187867 3.093081 4.203612 4.833537 4.259134 3.427490 2.886079 3.939165 1.100651 1.785971 1.788332 0.000000 6.863007 6.551696 5.719381 7.575654 7.454697 8.288251 7.759955 6.654549 8.790365 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4.029600 1.217391 0.000000 3.765045 3.569884 2.537585 4.311598 3.835441 4.939358 4.703516 4.459431 5.766896 6.598205 6.208167 5.603748 5.172252 5.885227 4.683708 5.853161 2.354365 3.613336 4.442418 2.805879 2.391022 3.066493 2.956418 3.253816 3.975245 4.202227 4.554440 5.191341 3.835140 4.242023 4.776293 4.918151 4.512804 2.895551 3.227816 3.882883 2.262321 1.215018 2.107485 0.000000 5.965726 4.997515 4.029925 5.678100 6.679133 6.769820 5.182798 6.228071 6.161292 7.114598 5.949159 6.423051 7.318840 8.214037 7.219327 7.584990 2.089986 1.098228 1.774577 2.562422 3.521482 2.237800 3.370614 3.658086 3.561187 2.154009 3.086694 2.431544 2.538896 3.285647 4.028096 2.973096 4.038013 4.629466 4.870914 5.473740 4.909185 2.723981 2.413084 3.811030 0.000000 2.155362 1.097007 1.789882 2.137732 3.279131 3.169588 2.521820 2.402378 3.893351 4.203053 4.392617 4.518241 3.823368 4.313630 4.354443 4.265528 4.009478 4.130129 4.801967 5.490260 5.733900 5.948987 3.608913 2.574189 4.285417 3.147547 2.658744 3.963326 2.689161 6.409424 7.411617 6.546528 6.342317 4.306873 5.361291 4.436812 4.093218 3.692181 4.253925 4.250219 4.882161 0.000000 C11H25BNO4(2) 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 0 220.9329999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6425,1.5815,-.05;1.6106,.1238,.2782;.6988,-.3032,-.2763;2.7869,-.6959,-.1611;2.0002,2.0656,-1.095;3.7522,-.3232,-.7786;2.611,-1.9638,.2248;1.1223,2.305,.9489;3.6299,-2.8909,-.1259;4.5915,-2.6011,.3205;3.3101,-3.8607,.2693;3.7453,-2.9487,-1.2173;1.0029,3.7045,.7291;1.9936,4.163,.6008;.3969,3.9094,-.1646;.5126,4.1135,1.6186;-2.217,-.6587,-.241;-2.2845,-1.7852,.7511;-3.1317,-1.5903,1.424;-3.4939,-.6468,-1.0411;-3.3466,.0805,-1.8486;-3.5536,-1.6355,-1.5164;-2.0287,.6321,.5031;-1.066,.5606,1.0211;-2.8073,.6856,1.2797;-1.0282,-2.0183,1.5707;-.809,-1.1856,2.2533;-1.1897,-2.9117,2.1905;-.1507,-2.1944,.9343;-4.7775,-.3407,-.2845;-5.6074,-.378,-1.004;-4.9961,-1.0731,.5043;-4.7755,.6644,.1602;-2.0425,1.8907,-.3426;-3.0032,2.053,-.8511;-1.8773,2.7479,.3245;-1.2448,1.8827,-1.0972;-1.0293,-.9258,-1.2801;-.926,-2.1088,-1.5481;-.983,-.0945,-2.165;-2.521,-2.6856,.1684;1.4146,-.0465,1.344; 0.5218635 0.2833729 0.2084913 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= 378 378 378 378 378 MxSgAt= 42 MxSgA2= 42. 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= 379 379 379 379 379 MxSgAt= 42 MxSgA2= 42. 1 0.7533 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H B H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 1 -0.00140 0.04849 -0.00115 -0.00153 0.00116 0.00122 0.00043 0.00055 -0.00000 0.00001 -0.00000 0.00003 -0.00006 0.00002 0.00002 -0.00000 -0.02905 0.00391 -0.00027 0.06087 0.00065 0.00046 0.02298 0.00015 0.00083 0.01009 -0.00007 0.00058 0.00058 0.02048 0.00016 -0.00019 -0.00018 0.00098 0.00004 -0.00001 0.00000 0.15856 -0.00771 -0.00686 -0.00014 -0.00049 -1.57784 54.50823 -5.12735 -1.71587 -0.70207 -0.73945 -0.25791 -0.33072 -0.00024 0.06421 -0.00548 0.14876 -0.06897 0.07692 0.10899 -0.00564 -9.38515 4.39532 -1.21406 68.43188 2.91668 2.07462 25.83801 0.67071 3.70459 11.34853 -0.30753 2.60037 2.58962 23.02870 0.71017 -0.86803 -0.79353 1.10289 0.18654 -0.02421 0.00100 227.43086 -34.47650 -30.65979 -0.61644 -2.18160 -0.56301 19.44989 -1.82957 -0.61227 -0.25052 -0.26385 -0.09203 -0.11801 -0.00009 0.02291 -0.00195 0.05308 -0.02461 0.02745 0.03889 -0.00201 -3.34885 1.56836 -0.43321 24.41820 1.04075 0.74028 9.21965 0.23933 1.32189 4.04944 -0.10974 0.92788 0.92404 8.21721 0.25341 -0.30973 -0.28315 0.39354 0.06656 -0.00864 0.00036 81.15299 -12.30207 -10.94018 -0.21996 -0.77845 -0.52631 18.18199 -1.71030 -0.57235 -0.23419 -0.24665 -0.08603 -0.11032 -0.00008 0.02142 -0.00183 0.04962 -0.02301 0.02566 0.03635 -0.00188 -3.13055 1.46612 -0.40497 22.82642 0.97290 0.69202 8.61863 0.22373 1.23572 3.78546 -0.10258 0.86739 0.86380 7.68155 0.23689 -0.28954 -0.26469 0.36789 0.06222 -0.00808 0.00034 75.86277 -11.50012 -10.22701 -0.20562 -0.72770 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 0.002864 0.028120 0.025850 0.006592 0.004382 0.003018 0.003119 0.001286 0.001431 0.001218 0.000649 0.001524 -0.000754 -0.000362 -0.001006 -0.000691 0.007942 0.000213 0.001107 0.026015 0.006611 0.008824 0.000593 -0.003800 0.000497 0.000532 -0.003681 -0.002232 -0.006538 0.015624 0.003514 0.001990 0.001668 -0.000789 0.000187 -0.001271 -0.003729 0.179212 -0.010197 -0.012028 -0.000264 -0.000165 -0.000018 -0.016626 -0.017380 -0.004043 -0.001474 -0.002278 -0.001366 0.000695 -0.000438 -0.000477 0.000022 -0.000163 0.001485 0.000945 0.002125 0.001020 -0.000623 -0.001761 -0.002604 -0.012554 -0.003143 -0.002984 0.002906 -0.002562 -0.001811 -0.008431 -0.003073 0.000117 -0.002636 -0.009845 -0.002341 -0.001681 -0.000293 0.004470 0.002273 0.002613 0.009452 -0.187225 0.032677 0.002588 0.001050 -0.004817 -0.002846 -0.011495 -0.008470 -0.002549 -0.002908 -0.000740 -0.001753 -0.001981 -0.000994 -0.000742 -0.000671 -0.001361 -0.000731 -0.000583 -0.001119 -0.000329 -0.007319 0.001548 0.001497 -0.013460 -0.003469 -0.005841 -0.003499 0.006362 0.001315 0.007900 0.006754 0.002115 0.009174 -0.005780 -0.001173 -0.000309 -0.001375 -0.003681 -0.002460 -0.001341 -0.005723 0.008013 -0.022480 0.009440 -0.000786 0.004982 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 0.004180 0.022393 0.022468 0.001245 0.001368 0.002744 -0.001726 0.001517 -0.001396 -0.000763 -0.001181 -0.001870 0.000723 0.000739 0.000614 0.000303 0.005725 0.006093 0.001306 -0.004511 -0.006915 0.005666 -0.012335 -0.002466 -0.002135 -0.000700 0.000190 0.000477 -0.002280 -0.003159 -0.000357 0.000676 -0.001854 -0.004582 -0.003391 -0.001605 -0.003738 0.103218 -0.005148 0.014163 0.005567 0.002165 0.004230 0.028067 0.031575 0.003906 0.002685 0.001676 0.002538 0.002166 0.000698 0.000343 0.000636 -0.000016 0.000340 0.000243 0.000141 0.000173 0.006368 -0.007131 -0.003673 0.003812 0.002322 0.000217 -0.007629 -0.002989 -0.003735 -0.010631 -0.000933 -0.001047 0.000365 -0.010861 0.000458 -0.002377 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0.9251 0.1381 0.3537 -0.0052 -0.0031 0.0083 -0.692 -0.418 1.11 -0.247 -0.149 0.396 -0.231 -0.139 0.37 4 C 13 -0.3145 0.4736 0.8227 0.0254 0.8705 -0.4915 0.9489 0.1337 0.2858 -0.0047 -7.0E-4 0.0054 0.34 0.049 -0.39 0.121 0.018 -0.139 0.114 0.016 -0.13 5 O 17 -0.18 0.8299 -0.5281 -0.5823 0.3428 0.7372 0.7928 0.4402 0.4215 -0.0047 -7.0E-4 0.0054 0.341 0.052 -0.393 0.122 0.019 -0.14 0.114 0.017 -0.131 6 O 17 -0.4358 -0.2517 0.8641 0.1477 0.9271 0.3446 0.8878 -0.2778 0.3668 -0.0029 -0.0018 0.0047 0.211 0.13 -0.341 0.075 0.046 -0.122 0.07 0.043 -0.114 7 O 17 -0.2875 -0.3543 0.8898 -0.6849 0.7255 0.0676 0.6695 0.59 0.4512 -0.0035 -5.0E-4 0.0041 0.257 0.039 -0.295 0.092 0.014 -0.105 0.086 0.013 -0.099 8 O 17 -0.4743 -0.5999 0.6443 0.1641 0.6588 0.7342 0.8649 -0.454 0.2141 -0.0013 -0.0011 0.0023 -0.172 -0.141 0.314 -0.061 -0.05 0.112 -0.057 -0.047 0.105 9 C 13 -0.2965 -0.3974 0.8684 0.2451 0.8472 0.4713 0.923 -0.3526 0.1538 -8.0E-4 -8.0E-4 0.0016 -0.432 -0.404 0.836 -0.154 -0.144 0.298 -0.144 -0.135 0.279 10 H 1 -0.3899 -0.0244 0.9205 0.5262 0.8145 0.2444 0.7557 -0.5797 0.3047 -9.0E-4 -9.0E-4 0.0018 -0.495 -0.471 0.966 -0.177 -0.168 0.345 -0.165 -0.157 0.322 11 H 1 -0.3882 -0.6192 0.6826 0.3796 0.5675 0.7306 0.8398 -0.5427 -0.0147 -0.0014 -0.0013 0.0027 -0.763 -0.695 1.458 -0.272 -0.248 0.52 -0.254 -0.232 0.486 12 H 1 -0.5086 -0.1544 0.847 0.8161 -0.4 0.4171 0.2744 0.9034 0.3295 -0.0011 -9.0E-4 0.002 -0.148 -0.125 0.273 -0.053 -0.045 0.097 -0.049 -0.042 0.091 13 C 13 -0.4136 -0.0859 0.9064 0.8188 -0.4704 0.329 0.3981 0.8782 0.2649 -7.0E-4 -7.0E-4 0.0014 -0.395 -0.368 0.763 -0.141 -0.131 0.272 -0.132 -0.123 0.254 14 H 1 -0.4258 -0.0598 0.9029 0.8856 -0.2322 0.4022 0.1856 0.9708 0.1518 -0.0012 -0.0011 0.0023 -0.651 -0.589 1.239 -0.232 -0.21 0.442 -0.217 -0.196 0.413 15 H 1 -0.2278 -0.4132 0.8817 0.9616 -0.238 0.1369 0.1533 0.879 0.4515 -8.0E-4 -7.0E-4 0.0016 -0.434 -0.396 0.829 -0.155 -0.141 0.296 -0.145 -0.132 0.277 16 H 1 -0.3937 0.3054 0.867 -0.2417 0.8756 -0.4182 0.8869 0.3742 0.2709 -0.0105 -0.0018 0.0123 -0.406 -0.069 0.474 -0.145 -0.024 0.169 -0.135 -0.023 0.158 17 N 14 0.7584 -0.5714 0.3135 0.2069 0.6672 0.7155 -0.618 -0.4778 0.6243 -0.0073 -0.0048 0.0121 -0.983 -0.644 1.627 -0.351 -0.23 0.581 -0.328 -0.215 0.543 18 C 13 -0.0571 0.9596 0.2755 0.7447 -0.1429 0.652 -0.665 -0.2424 0.7064 -0.0031 -0.0024 0.0055 -1.668 -1.259 2.927 -0.595 -0.449 1.044 -0.556 -0.42 0.976 19 H 1 -0.1177 -0.2227 0.9678 0.089 0.9682 0.2336 0.9891 -0.1137 0.0941 -0.0139 -0.013 0.0269 -1.861 -1.748 3.609 -0.664 -0.624 1.288 -0.621 -0.583 1.204 20 C 13 0.3123 0.8168 0.4851 -0.4305 -0.3335 0.8387 0.8468 -0.4708 0.2475 -0.0079 -0.0033 0.0111 -4.196 -1.744 5.941 -1.497 -0.622 2.12 -1.4 -0.582 1.982 21 H 1 0.1981 -0.6364 0.7455 -0.3421 0.6678 0.6611 0.9186 0.3859 0.0855 -0.0086 -0.0027 0.0112 -4.572 -1.417 5.989 -1.631 -0.506 2.137 -1.525 -0.473 1.998 22 H 1 0.5084 0.7455 -0.431 0.6265 0.0232 0.7791 -0.5908 0.6661 0.4553 -0.011 -0.0093 0.0204 -1.48 -1.255 2.735 -0.528 -0.448 0.976 -0.494 -0.419 0.912 23 C 13 0.095 0.844 -0.5278 0.972 0.0358 0.2323 -0.2149 0.5351 0.817 -0.0091 -0.0046 0.0137 -4.853 -2.457 7.311 -1.732 -0.877 2.609 -1.619 -0.82 2.439 24 H 1 0.2743 0.9249 -0.2632 0.7368 -0.0263 0.6755 -0.6179 0.3793 0.6887 -0.0031 -0.0029 0.006 -1.664 -1.521 3.185 -0.594 -0.543 1.137 -0.555 -0.507 1.063 25 H 1 0.4346 0.7954 0.4225 0.7044 -0.5925 0.3909 -0.5612 -0.1278 0.8178 -0.0111 -0.0048 0.0159 -1.487 -0.641 2.129 -0.531 -0.229 0.76 -0.496 -0.214 0.71 26 C 13 0.9756 -0.2057 0.077 0.2008 0.9774 0.0667 -0.0889 -0.0497 0.9948 -0.0038 -0.0031 0.0069 -2.025 -1.636 3.661 -0.722 -0.584 1.306 -0.675 -0.546 1.221 27 H 1 0.5776 0.5953 0.5585 0.8016 -0.5427 -0.2506 -0.154 -0.5925 0.7907 -0.0028 -0.0022 0.005 -1.468 -1.189 2.657 -0.524 -0.424 0.948 -0.49 -0.397 0.886 28 H 1 0.3817 0.7955 0.4706 0.922 -0.2918 -0.2546 0.0652 -0.5311 0.8448 -0.0108 -0.0059 0.0168 -5.783 -3.157 8.94 -2.063 -1.127 3.19 -1.929 -1.053 2.982 29 H 1 0.2795 -0.5059 0.8161 0.2864 0.8552 0.4321 0.9164 -0.113 -0.3839 -0.0104 -0.0102 0.0206 -1.392 -1.367 2.759 -0.497 -0.488 0.985 -0.464 -0.456 0.92 30 C 13 0.073 0.981 -0.1795 -0.0815 0.1853 0.9793 0.994 -0.0569 0.0935 -0.0024 -0.0012 0.0036 -1.282 -0.627 1.909 -0.457 -0.224 0.681 -0.428 -0.209 0.637 31 H 1 0.2317 0.7317 0.6411 -0.5307 0.6474 -0.547 0.8153 0.2134 -0.5383 -0.0025 -0.0013 0.0037 -1.308 -0.686 1.994 -0.467 -0.245 0.711 -0.436 -0.229 0.665 32 H 1 0.1128 -0.5184 0.8477 0.6428 0.6886 0.3356 0.7577 -0.507 -0.4109 -0.0026 -0.0012 0.0038 -1.4 -0.645 2.045 -0.5 -0.23 0.73 -0.467 -0.215 0.682 33 H 1 -0.0918 -0.3215 0.9425 0.8715 0.4319 0.2322 -0.4817 0.8427 0.2405 -0.0044 -0.0034 0.0078 -0.597 -0.454 1.051 -0.213 -0.162 0.375 -0.199 -0.151 0.35 34 C 13 -0.3194 -0.3189 0.8924 0.7404 0.5037 0.445 -0.5914 0.8028 0.0753 -0.0026 -0.0023 0.0048 -1.367 -1.205 2.571 -0.488 -0.43 0.918 -0.456 -0.402 0.858 35 H 1 0.0298 -0.3535 0.935 0.9481 0.3064 0.0856 -0.3167 0.8839 0.3442 -0.002 -0.0018 0.0039 -1.092 -0.986 2.078 -0.39 -0.352 0.741 -0.364 -0.329 0.693 36 H 1 -0.2804 -0.0462 0.9588 0.9252 0.253 0.2828 -0.2556 0.9664 -0.0282 -0.0058 -0.0046 0.0105 -3.112 -2.464 5.576 -1.111 -0.879 1.99 -1.038 -0.822 1.86 37 H 1 -0.622 0.1659 0.7652 -0.056 0.9654 -0.2548 0.781 0.2014 0.5912 -0.2232 -0.2133 0.4365 -38.209 -36.522 74.73 -13.634 -13.032 26.666 -12.745 -12.182 24.927 38 B 11 -0.5432 -0.2465 0.8026 0.8392 -0.1886 0.5101 0.0256 0.9506 0.3093 -0.0419 0.003 0.0389 -22.357 1.623 20.734 -7.978 0.579 7.398 -7.457 0.541 6.916 39 H 1 0.5889 -0.5868 -0.5558 0.8054 0.4832 0.3433 0.0671 -0.6498 0.7571 -0.0418 0.0035 0.0383 -22.313 1.894 20.419 -7.962 0.676 7.286 -7.443 0.632 6.811 40 H 1 -0.552 0.7471 0.3704 0.6204 0.0712 0.7811 0.5572 0.6609 -0.5028 -0.0055 -0.004 0.0095 -2.925 -2.121 5.046 -1.044 -0.757 1.8 -0.976 -0.707 1.683 41 H 1 -2.95206169e+00 -1.43743260e-01 2.99148915e+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 6 6 1 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 5 1 1 1 1 0.000790192 -0.008190212 0.001504186 0.151361293 0.060813434 0.076661350 -0.146484066 -0.064115440 -0.068596761 -0.009549165 0.008292516 0.004476472 0.002260313 0.003361488 -0.004479341 0.006546848 0.002570925 -0.007069298 0.000767934 -0.006627440 0.004937933 -0.001998649 0.001764724 0.003570269 -0.001794604 -0.003712636 -0.000698078 0.001851380 0.001202396 0.000061192 -0.000381223 0.002586454 -0.000858398 0.000370103 0.000717978 0.001055529 0.001106714 0.003069961 0.001866356 -0.000666729 -0.000733843 -0.000096322 -0.000707778 0.000063686 -0.000769612 0.000419314 -0.000628755 -0.001355775 -0.000205524 0.002198448 0.003332872 -0.001876120 0.000957987 -0.003279219 0.001836715 0.000231781 -0.000247372 -0.003671155 -0.005684277 -0.000168833 0.000233848 0.001119702 -0.000633574 -0.000102441 0.003496262 0.001912660 0.005591562 -0.004319829 -0.002387436 -0.004340316 0.000845464 -0.002048356 -0.000901475 -0.000139748 0.001298339 -0.002233179 -0.006605841 -0.001739495 0.000654372 0.003241062 0.002189822 0.001330110 0.001730665 -0.001290896 -0.001773717 0.000396984 0.000619641 0.000740842 -0.000422082 0.004557289 0.001444322 -0.000231447 0.000977148 0.001070289 0.003740123 -0.004601715 -0.000038316 -0.002389700 -0.000985624 0.001637356 0.002845301 0.003344859 -0.001322927 0.000121957 -0.000439728 -0.000387008 -0.003027725 -0.003214910 0.000069103 0.000294844 -0.000225250 0.002757195 0.001716850 0.003036994 -0.001316616 -0.000088337 -0.001244893 -0.000743970 -0.001060457 -0.000774623 0.000946172 0.000394583 0.000958015 -0.003290996 0.000202192 -0.009155416 0.151361293 0.022497815 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7532 0.7531 0.7531 0.7532 0.7532 0.7532 0.7533 0.7534 0.7534 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7535 0.7535 open 1 1 1 -813.859612520382 -813.859613517285 -0.000000996904 -813.859613580300 -0.000000063014 -813.859613582416 -0.000000002116 -813.859613584165 -0.000000001749 -813.859613584240 -0.000000000075 -813.859613584282 -0.000000000043 -813.859613584 7 0.7535 8.054217898263e+02 -4.568445007227e+03 1.612115680997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145424826 LenY= 3145279985 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. 0.7535 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H B H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 1 -0.00422 0.09653 -0.00722 -0.00621 0.00317 0.00613 -0.00128 0.00222 0.00001 0.00002 0.00001 0.00007 -0.00023 0.00011 0.00010 0.00000 -0.02094 0.00298 -0.00023 0.05004 0.00058 0.00032 0.01808 0.00017 0.00066 0.00760 -0.00006 0.00047 0.00050 0.01640 0.00019 -0.00016 -0.00015 0.00066 0.00004 -0.00001 0.00000 0.17576 -0.00558 -0.00466 -0.00011 -0.00188 -4.74287 108.52321 -32.25211 -6.98238 -1.91866 -3.71878 0.77378 -1.34285 0.01497 0.10659 0.02257 0.29329 -0.25555 0.48250 0.46612 0.00333 -6.76578 3.34628 -1.03664 56.24998 2.59706 1.44183 20.33014 0.75173 2.94480 8.54935 -0.25529 2.09570 2.21874 18.43316 0.86126 -0.73005 -0.66778 0.74635 0.18414 -0.03201 0.00489 252.09828 -24.93720 -20.84642 -0.50712 -8.41482 -1.69238 38.72378 -11.50835 -2.49149 -0.68463 -1.32695 0.27610 -0.47916 0.00534 0.03803 0.00805 0.10465 -0.09119 0.17217 0.16632 0.00119 -2.41420 1.19404 -0.36990 20.07139 0.92669 0.51448 7.25430 0.26824 1.05078 3.05062 -0.09109 0.74780 0.79170 6.57741 0.30732 -0.26050 -0.23828 0.26632 0.06571 -0.01142 0.00174 89.95493 -8.89821 -7.43852 -0.18095 -3.00262 -1.58205 36.19945 -10.75814 -2.32907 -0.64000 -1.24045 0.25810 -0.44793 0.00499 0.03555 0.00753 0.09783 -0.08524 0.16094 0.15548 0.00111 -2.25682 1.11620 -0.34579 18.76297 0.86629 0.48094 6.78141 0.25075 0.98228 2.85176 -0.08515 0.69905 0.74009 6.14864 0.28729 -0.24352 -0.22275 0.24896 0.06142 -0.01068 0.00163 84.09093 -8.31815 -6.95362 -0.16916 -2.80688 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 0.007560 0.056492 0.044150 0.002399 0.027992 -0.019751 0.003028 0.014406 0.001284 0.001100 0.000582 0.001394 -0.000855 -0.000546 -0.001041 -0.000741 0.012646 0.001232 0.001306 0.024959 0.005713 0.008060 -0.000083 -0.003736 0.000584 -0.000059 -0.003345 -0.002072 -0.006859 0.013354 0.003127 0.001997 0.001581 -0.000736 0.000252 -0.001104 -0.003505 0.177951 -0.010471 -0.011130 0.000450 -0.002359 -0.003296 -0.038840 -0.027380 -0.004881 -0.015726 -0.020232 -0.001383 -0.005784 -0.000142 -0.000271 0.000358 -0.000151 0.001767 0.001287 0.002217 0.001134 -0.003328 -0.002464 -0.002551 -0.012258 -0.002813 -0.002896 0.002938 -0.002109 -0.001621 -0.007443 -0.003059 0.000187 -0.001687 -0.008257 -0.002063 -0.001614 -0.000250 0.004460 0.002121 0.002565 0.009076 -0.177030 0.031116 -0.000511 0.000694 -0.009198 -0.004265 -0.017653 -0.016770 0.002482 -0.012266 0.039983 -0.001645 -0.008622 -0.001142 -0.000830 -0.000940 -0.001242 -0.000912 -0.000741 -0.001176 -0.000393 -0.009318 0.001232 0.001245 -0.012701 -0.002900 -0.005163 -0.002854 0.005845 0.001037 0.007502 0.006404 0.001885 0.008546 -0.005097 -0.001064 -0.000383 -0.001331 -0.003724 -0.002373 -0.001460 -0.005572 -0.000921 -0.020645 0.011640 -0.001143 0.011557 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 0.001603 0.053291 0.038009 0.001256 0.004775 0.008815 -0.003681 0.000298 -0.001505 -0.000972 -0.001420 -0.001519 0.000403 0.000770 0.000318 0.000154 0.005944 0.005767 0.001188 -0.004340 -0.006157 0.004825 -0.010923 -0.002514 -0.002099 -0.000488 0.000421 0.000640 -0.001589 -0.003480 -0.000464 0.000495 -0.001738 -0.004438 -0.003192 -0.001645 -0.003685 0.093378 -0.001247 0.011325 0.005357 0.003669 0.009214 0.071968 0.049392 0.003181 0.016024 0.018582 0.002258 0.006810 0.000614 0.000474 0.000527 -0.000246 0.000310 0.000215 0.000142 0.000116 0.003499 -0.006872 -0.003535 0.004511 0.002526 0.000768 -0.007332 -0.003240 -0.003482 -0.009999 -0.001213 -0.001169 0.000090 -0.009175 0.000418 -0.002134 -0.001456 -0.000915 -0.000124 -0.000554 0.000649 0.282670 0.018071 0.015337 -0.003335 0.005076 -0.000097 0.032604 0.021427 0.004132 -0.000296 0.025321 -0.001384 0.002050 -0.000304 -0.000239 -0.000433 0.000269 0.000882 0.000529 0.000458 0.001006 -0.001286 -0.003917 -0.001333 -0.000416 -0.003276 0.002784 0.009306 0.009855 0.002341 -0.004064 -0.000709 -0.003379 -0.012129 0.001549 0.000159 -0.000894 0.001476 0.002261 0.000381 0.001666 -0.000808 0.066448 0.018437 -0.030075 -0.004203 0.000761 -0.4824 0.1399 0.8647 -0.0069 0.9865 -0.1635 0.8759 0.0849 0.4749 -0.0094 -0.0033 0.0127 -1.264 -0.442 1.706 -0.451 -0.158 0.609 -0.422 -0.147 0.569 1 C 13 -0.2676 0.9315 -0.2463 -0.5411 0.0662 0.8383 0.7972 0.3576 0.4863 -0.0628 -0.0615 0.1243 -8.423 -8.257 16.68 -3.006 -2.946 5.952 -2.81 -2.754 5.564 2 C 13 -0.3708 -0.2848 0.884 -0.4422 0.8912 0.1016 0.8167 0.3532 0.4564 -0.0444 -0.0438 0.0882 -23.687 -23.368 47.055 -8.452 -8.338 16.79 -7.901 -7.795 15.696 3 H 1 0.0192 0.9099 -0.4144 0.7974 -0.264 -0.5427 0.6032 0.32 0.7306 -0.0067 -2.0E-4 0.0069 -0.904 -0.024 0.928 -0.323 -0.009 0.331 -0.302 -0.008 0.31 4 C 13 -0.3209 0.533 0.7829 0.1043 0.8415 -0.5302 0.9414 0.0885 0.3256 -0.019 -0.0149 0.034 1.377 1.082 -2.459 0.491 0.386 -0.877 0.459 0.361 -0.82 5 O 17 -0.3476 0.9076 -0.2355 0.8994 0.2518 -0.3572 0.2649 0.336 0.9039 -0.0302 -0.0247 0.0548 2.184 1.785 -3.968 0.779 0.637 -1.416 0.728 0.595 -1.324 6 O 17 0.4669 0.8798 0.0894 -0.3289 0.0789 0.9411 0.8209 -0.4687 0.3262 -0.0035 -0.0026 0.006 0.252 0.185 -0.436 0.09 0.066 -0.156 0.084 0.062 -0.145 7 O 17 -0.2389 -0.3345 0.9116 -0.1234 0.9416 0.3132 0.9632 0.0377 0.2663 -0.0112 -0.0051 0.0163 0.807 0.372 -1.179 0.288 0.133 -0.421 0.269 0.124 -0.393 8 O 17 -0.3253 -0.1792 0.9285 0.4501 0.8342 0.3187 0.8316 -0.5215 0.1907 -0.0013 -0.0011 0.0024 -0.174 -0.144 0.318 -0.062 -0.051 0.113 -0.058 -0.048 0.106 9 C 13 -0.1968 0.0638 0.9784 0.4534 0.8907 0.0331 0.8693 -0.4501 0.2042 -9.0E-4 -8.0E-4 0.0017 -0.502 -0.413 0.915 -0.179 -0.147 0.326 -0.167 -0.138 0.305 10 H 1 -0.3261 -0.0368 0.9446 0.6149 0.7507 0.2415 0.718 -0.6596 0.2222 -0.0011 -9.0E-4 0.002 -0.589 -0.504 1.094 -0.21 -0.18 0.39 -0.197 -0.168 0.365 11 H 1 -0.129 -0.3788 0.9164 0.5159 0.7636 0.3883 0.8469 -0.5228 -0.0969 -0.0013 -0.001 0.0024 -0.704 -0.555 1.259 -0.251 -0.198 0.449 -0.235 -0.185 0.42 12 H 1 -0.4614 -0.1904 0.8665 0.8728 -0.2723 0.4049 0.1589 0.9432 0.2918 -0.0013 -8.0E-4 0.0021 -0.171 -0.112 0.283 -0.061 -0.04 0.101 -0.057 -0.037 0.094 13 C 13 -0.395 -0.0832 0.9149 0.8554 -0.3964 0.3333 0.335 0.9143 0.2277 -9.0E-4 -8.0E-4 0.0017 -0.47 -0.437 0.907 -0.168 -0.156 0.324 -0.157 -0.146 0.303 14 H 1 -0.4256 -0.0792 0.9014 0.8995 -0.1463 0.4118 0.0992 0.9861 0.1335 -0.0013 -0.001 0.0023 -0.685 -0.548 1.233 -0.244 -0.196 0.44 -0.228 -0.183 0.411 15 H 1 -0.2381 -0.4158 0.8777 0.968 -0.1754 0.1795 0.0793 0.8924 0.4443 -9.0E-4 -7.0E-4 0.0016 -0.48 -0.399 0.879 -0.171 -0.142 0.314 -0.16 -0.133 0.293 16 H 1 -0.2242 0.3419 0.9126 -0.2317 0.8909 -0.3907 0.9466 0.2991 0.1205 -0.0107 -0.0043 0.015 -0.411 -0.166 0.577 -0.147 -0.059 0.206 -0.137 -0.055 0.193 17 N 14 0.6961 -0.6666 0.2665 0.2883 0.5996 0.7466 0.6575 0.4429 -0.6096 -0.0069 -0.0046 0.0115 -0.929 -0.613 1.542 -0.331 -0.219 0.55 -0.31 -0.204 0.514 18 C 13 -0.0523 0.964 0.2607 0.7221 -0.1438 0.6767 0.6898 0.2237 -0.6885 -0.003 -0.0022 0.0052 -1.588 -1.197 2.785 -0.567 -0.427 0.994 -0.53 -0.399 0.929 19 H 1 -0.1361 -0.1873 0.9728 0.0884 0.9758 0.2002 0.9867 -0.1132 0.1163 -0.0133 -0.0127 0.026 -1.778 -1.709 3.487 -0.635 -0.61 1.244 -0.593 -0.57 1.163 20 C 13 0.3063 0.8257 0.4737 -0.4567 -0.3092 0.8342 0.8352 -0.4719 0.2824 -0.007 -0.0031 0.01 -3.723 -1.637 5.36 -1.328 -0.584 1.913 -1.242 -0.546 1.788 21 H 1 0.1632 -0.6414 0.7497 -0.3485 0.6734 0.652 0.923 0.3677 0.1137 -0.0074 -0.0027 0.0101 -3.936 -1.44 5.376 -1.405 -0.514 1.918 -1.313 -0.48 1.793 22 H 1 0.4224 0.737 -0.5276 0.7052 0.0986 0.7022 -0.5695 0.6686 0.4781 -0.01 -0.0089 0.0189 -1.34 -1.196 2.536 -0.478 -0.427 0.905 -0.447 -0.399 0.846 23 C 13 0.0637 0.834 -0.548 0.9708 0.0755 0.2279 -0.2314 0.5465 0.8048 -0.0088 -0.0047 0.0135 -4.683 -2.504 7.186 -1.671 -0.893 2.564 -1.562 -0.835 2.397 24 H 1 0.1206 0.9001 -0.4187 0.771 0.1808 0.6107 -0.6253 0.3965 0.6721 -0.003 -0.0027 0.0057 -1.596 -1.422 3.018 -0.57 -0.507 1.077 -0.532 -0.474 1.007 25 H 1 0.4783 0.7569 0.4454 0.6856 -0.6387 0.3492 -0.5488 -0.1383 0.8244 -0.0101 -0.0047 0.0148 -1.361 -0.63 1.991 -0.486 -0.225 0.711 -0.454 -0.21 0.664 26 C 13 0.8627 -0.5011 0.0685 0.4904 0.8619 0.1293 -0.1238 -0.0779 0.9892 -0.0037 -0.0029 0.0066 -1.967 -1.561 3.528 -0.702 -0.557 1.259 -0.656 -0.521 1.177 27 H 1 0.5896 0.5642 0.578 0.7853 -0.5678 -0.2468 -0.1889 -0.5994 0.7778 -0.0026 -0.0022 0.0048 -1.39 -1.156 2.547 -0.496 -0.413 0.909 -0.464 -0.386 0.849 28 H 1 0.3574 0.7852 0.5057 0.9331 -0.2766 -0.2299 0.0407 -0.554 0.8315 -0.0102 -0.0064 0.0166 -5.454 -3.42 8.874 -1.946 -1.22 3.167 -1.819 -1.141 2.96 29 H 1 0.2298 -0.5825 0.7797 0.3333 0.7998 0.4992 0.9144 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0.69979 0.70669 0.71430 0.72123 0.72434 0.73013 0.73234 0.73423 0.73643 0.73992 0.74249 0.74448 0.74712 0.75134 0.75542 0.76472 0.76671 0.76859 0.77127 0.77483 0.78164 0.78755 0.79329 0.79674 0.80180 0.80461 0.80855 0.81477 0.81880 0.82323 0.83414 0.83740 0.84453 0.85224 0.87649 0.88670 0.91272 0.91719 0.94055 0.95018 0.95939 0.97943 0.99402 0.99796 1.01567 1.02602 1.04969 1.07150 1.08641 1.09290 1.12251 1.13183 1.15549 1.16487 1.17072 1.19171 1.19558 1.21136 1.21994 1.23185 1.28270 1.28815 1.29436 1.30825 1.31812 1.32265 1.33184 1.36122 1.38000 1.39600 1.40667 1.40717 1.42080 1.43987 1.44661 1.46292 1.48665 1.50126 1.51578 1.54444 1.55727 1.56995 1.58836 1.59849 1.59860 1.60061 1.62529 1.63227 1.64955 1.65451 1.65879 1.66491 1.67904 1.70324 1.70533 1.75993 1.76826 1.77868 1.79323 1.80823 1.81700 1.81878 1.83660 1.83923 1.84158 1.84814 1.84927 1.85337 1.86345 1.86508 1.86828 1.87221 1.87935 1.88442 1.89614 1.89936 1.91648 1.92271 1.93025 1.93155 1.93479 1.94167 1.94730 1.96304 1.97064 1.98065 1.98631 1.99346 2.00174 2.00582 2.01586 2.01659 2.02406 2.02787 2.03619 2.04685 2.06239 2.07575 2.08417 2.08775 2.10048 2.11557 2.13246 2.14816 2.15720 2.16662 2.20278 2.20435 2.22848 2.25728 2.27688 2.28894 2.29738 2.30972 2.33908 2.35872 2.38900 2.39679 2.40182 2.40939 2.43671 2.44295 2.46650 2.47178 2.48040 2.48308 2.50218 2.51859 2.53518 2.54255 2.56671 2.58310 2.59157 2.62096 2.62930 2.64512 2.65512 2.66165 2.67173 2.70850 2.71820 2.72304 2.73467 2.74824 2.75301 2.76310 2.77425 2.77543 2.78610 2.81785 2.83643 2.86555 2.88726 2.89811 2.92746 2.93269 2.93958 2.95813 2.97882 2.98197 3.00050 3.00920 3.03457 3.04612 3.05517 3.06218 3.06655 3.07041 3.07496 3.08084 3.11071 3.11944 3.13296 3.14288 3.15585 3.21208 3.24622 3.26638 3.27899 3.28967 3.31781 3.34992 3.51418 3.53754 3.68802 3.71961 3.76736 3.77461 2-A. -3.41090264e+00 -3.45278726e-01 2.63470440e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6696 -0.8776 6.6968 10.9900 -96.1524 -90.6505 -113.4356 -8.7307 7.5109 2.2293 3.9271 9.4290 -13.3561 -8.7307 7.5109 2.2293 -89.3054 26.9707 28.1682 27.3667 -48.7974 27.6184 -3.0366 1.3493 28.3657 17.0486 -4133.1041 -1929.0839 -616.9041 -114.3979 141.4272 -67.2807 41.5466 -22.6035 -12.5039 -947.4760 -817.1996 -473.2877 22.3946 2.3264 -19.5928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -813.8596136 0.753548 0. 0.75001 6.305E-9 2.393E-6 3.3018411,6.6015085,-9.9033496,-6.5874407,5.618399,1.7204542 C01 [X(C11H25B1N1O4)] -3.4087089 -0.442042 2.62306 0.000004449 0.000002818 -0.000000123 -0.000005880 -0.000003811 -0.000002727 0.000001087 -0.000001751 0.000001020 0.000001743 -0.000006341 0.000000518 0.000001695 -0.000003369 -0.000001029 -0.000000031 0.000003398 -0.000001619 0.000000909 0.000001931 -0.000000629 -0.000006024 0.000000150 -0.000002529 -0.000002323 0.000000382 0.000001040 -0.000000331 -0.000001334 0.000000394 -0.000000418 -0.000001016 0.000000752 -0.000000473 -0.000001336 0.000000592 0.000004826 -0.000001282 -0.000000394 0.000000397 -0.000000476 -0.000002688 -0.000002480 -0.000000544 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-0.000000020 0.000001752 220.9329999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5875,1.6392,-.0428;1.6019,.1832,.2935;.7068,-.2765,-.2622;2.8061,-.6001,-.1364;1.9335,2.129,-1.0891;3.7613,-.1995,-.7522;2.6701,-1.8709,.256;1.0398,2.3509,.9499;3.7202,-2.7662,-.0855;4.67,-2.4426,.363;3.4306,-3.7436,.3139;3.842,-2.8262,-1.1761;.8757,3.7445,.7217;1.8513,4.2344,.5948;.267,3.9245,-.1755;.3685,4.1421,1.607;-2.196,-.727,-.2364;-2.2307,-1.8496,.7618;-3.0866,-1.6787,1.4302;-3.4693,-.7612,-1.0416;-3.3424,-.034,-1.8526;-3.4947,-1.7539,-1.5116;-2.053,.5734,.5012;-1.0906,.5363,1.0233;-2.8361,.6058,1.2743;-.9709,-2.037,1.5876;-.7818,-1.1938,2.2664;-1.1057,-2.9317,2.2119;-.0855,-2.1878,.9557;-4.7652,-.493,-.2918;-5.5905,-.5614,-1.0144;-4.9631,-1.2279,.5002;-4.798,.514,.1471;-2.1044,1.8262,-.3518;-3.0677,1.9542,-.865;-1.97,2.6921,.3112;-1.3037,1.8402,-1.1032;-.9959,-.9608,-1.2693;-.8529,-2.1413,-1.5302;-.9731,-.1333,-2.1587;-2.4352,-2.7604,.1833;1.4072,.0123,1.3595; Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 120 C1[X(C11H25BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 220.9329999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5875,1.6392,-.0428;1.6019,.1832,.2935;.7068,-.2765,-.2622;2.8061,-.6001,-.1364;1.9335,2.129,-1.0891;3.7613,-.1995,-.7522;2.6701,-1.8709,.256;1.0398,2.3509,.9499;3.7202,-2.7662,-.0855;4.67,-2.4426,.363;3.4306,-3.7436,.3139;3.842,-2.8262,-1.1761;.8757,3.7445,.7217;1.8513,4.2344,.5948;.267,3.9245,-.1755;.3685,4.1421,1.607;-2.196,-.727,-.2364;-2.2307,-1.8496,.7618;-3.0866,-1.6787,1.4302;-3.4693,-.7612,-1.0416;-3.3424,-.034,-1.8526;-3.4947,-1.7539,-1.5116;-2.053,.5734,.5012;-1.0906,.5363,1.0233;-2.8361,.6058,1.2743;-.9709,-2.037,1.5876;-.7818,-1.1938,2.2664;-1.1057,-2.9317,2.2119;-.0855,-2.1878,.9557;-4.7652,-.493,-.2918;-5.5905,-.5614,-1.0144;-4.9631,-1.2279,.5002;-4.798,.514,.1471;-2.1044,1.8261,-.3518;-3.0677,1.9542,-.865;-1.97,2.6921,.3112;-1.3037,1.8402,-1.1032;-.9959,-.9608,-1.2693;-.8529,-2.1413,-1.5302;-.9731,-.1333,-2.1587;-2.4352,-2.7604,.1833;1.4072,.0123,1.3595; coments 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 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 1 1 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "add1.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 1 1 1 2 2 2 3 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 38 38 2 5 8 3 4 42 24 29 38 6 7 9 13 10 11 12 14 15 16 18 20 23 38 19 26 41 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 39 40 1.4944 1.2059 1.3386 1.1495 1.4995 1.097 2.3545 2.4008 2.0933 1.205 1.337 1.4215 1.4217 1.0991 1.0949 1.099 1.0991 1.099 1.095 1.5026 1.5069 1.5018 1.6006 1.0993 1.5179 1.0982 1.0967 1.0986 1.5211 1.0955 1.1009 1.5164 1.0989 1.0992 1.0982 1.099 1.0984 1.0991 1.099 1.0988 1.0981 1.2174 1.215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 5 1 1 1 3 3 4 2 2 24 24 29 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 18 20 20 23 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 3 18 18 18 27 27 28 3 20 20 20 31 31 32 23 23 23 35 35 36 3 3 3 17 17 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 24 26 26 26 26 26 26 29 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 5 8 8 3 4 42 4 42 42 24 29 29 38 38 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 38 23 38 38 19 26 41 26 41 41 21 22 30 22 30 30 24 25 34 25 34 34 23 27 28 29 28 29 29 26 31 32 33 32 33 33 35 36 37 36 37 37 17 39 40 39 40 40 126.0288 110.797 123.014 105.8626 116.8819 111.6332 106.1345 105.6173 109.8675 101.099 109.2755 75.2829 75.7938 73.465 127.5517 109.3107 123.1321 116.938 116.7037 110.788 106.2173 110.7689 110.0283 108.9814 110.0345 110.6667 110.8273 106.2393 108.9272 110.0386 110.1227 108.5692 108.835 109.6877 111.2558 106.5825 111.8435 107.8042 115.7515 105.9003 109.5473 107.7079 109.8023 106.3981 105.5847 116.9074 106.5899 110.2525 110.5168 106.7608 107.618 115.8404 106.9258 109.0145 110.2793 114.9658 112.5932 107.9229 111.9041 107.1468 108.7876 108.2875 116.6538 107.7419 113.0155 112.5697 107.2888 107.294 108.6397 112.8657 107.9115 111.7599 107.2834 108.5494 108.2788 104.5735 108.937 96.5626 111.5948 112.7647 120.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 2 2 3 3 38 38 24 24 -1 -2 176.8928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4774 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 5 5 5 8 8 8 2 5 1 1 4 4 42 42 1 1 3 3 42 42 2 29 38 2 24 38 24 24 24 29 29 29 2 6 4 4 4 1 1 1 20 20 20 23 23 23 38 38 38 18 18 18 23 23 23 38 38 38 18 18 18 20 20 20 38 38 38 18 18 18 20 20 20 23 23 23 17 17 17 19 19 19 41 41 41 17 17 17 21 21 21 22 22 22 17 25 34 17 17 17 24 24 24 25 25 25 18 27 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 2 2 2 2 2 2 8 8 3 3 3 3 3 3 4 4 4 4 4 4 24 24 24 29 29 29 38 38 38 38 38 38 7 7 9 9 9 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 24 24 24 34 34 34 34 34 34 34 34 34 29 29 29 3 4 42 3 4 42 13 13 24 29 24 29 24 29 6 7 6 7 6 7 23 23 23 26 26 26 17 39 40 17 39 40 9 9 10 11 12 14 15 16 19 26 41 19 26 41 19 26 41 21 22 30 21 22 30 21 22 30 24 25 34 24 25 34 24 25 34 3 39 40 3 39 40 3 39 40 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 3 3 3 35 36 37 35 36 37 35 36 37 3 3 3 -75.5347 42.366 170.0234 99.9543 -142.145 -14.4876 -175.6636 -0.014 -73.16 -151.292 161.9831 83.8511 45.3543 -32.7777 -1.7564 179.088 115.9967 -63.159 -130.2675 50.5769 157.1313 -95.634 -19.3461 100.0147 3.1804 -76.0591 -13.2116 -132.6334 102.4057 65.3562 -54.0656 -179.0265 179.2078 0.0072 60.6321 -179.9005 -60.4362 -63.6922 57.2655 176.8813 -61.7737 175.1964 53.2919 59.4694 -63.5605 174.5351 -177.8753 59.0948 -62.8096 -171.5292 -58.5084 64.8299 68.7278 -178.2514 -54.9132 -53.4395 59.5813 -177.0804 62.7665 -51.731 -175.638 -177.6484 67.8541 -56.0529 -58.5805 -173.0781 63.0149 -81.0762 36.5394 175.2046 161.5724 -80.812 57.8532 39.7769 157.3925 -63.9423 66.3343 -175.6183 -56.5734 -55.7731 62.2743 -178.6809 -173.8655 -55.8181 63.2268 -179.6017 -61.2472 62.2998 58.7506 177.1051 -59.3479 -58.8316 59.5229 -176.9301 44.7864 159.7512 -81.0351 62.6287 -179.0014 -60.0597 -176.9871 -58.6171 60.3245 -59.8824 58.4875 177.4292 71.1613 -53.8799 -170.0094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00114 0.00152 0.00189 0.00197 0.00258 0.00265 0.00291 0.00303 0.00353 0.00384 0.00449 0.00512 0.00661 0.00738 0.01353 0.01528 0.01856 0.02030 0.02503 0.02671 0.02886 0.03189 0.03292 0.03512 0.03552 0.03745 0.03830 0.03879 0.03998 0.04126 0.04238 0.04257 0.04416 0.04558 0.04693 0.04847 0.04980 0.05056 0.05346 0.05406 0.05636 0.05915 0.07479 0.07690 0.07981 0.08092 0.08114 0.08281 0.08350 0.08424 0.08448 0.09423 0.10745 0.11107 0.11876 0.12110 0.12299 0.12381 0.13123 0.13206 0.13944 0.14362 0.14893 0.15494 0.16117 0.16233 0.17633 0.18737 0.18853 0.18872 0.18975 0.19045 0.19530 0.21974 0.22625 0.22934 0.23295 0.24882 0.25102 0.25514 0.26037 0.27405 0.27550 0.27955 0.28185 0.29385 0.30232 0.32552 0.33124 0.33881 0.34231 0.34377 0.34576 0.34613 0.34630 0.34721 0.34729 0.34741 0.34752 0.34862 0.34885 0.34904 0.34937 0.34990 0.35310 0.35327 0.35393 0.35688 0.35762 0.36019 0.37555 0.38165 0.38585 0.39408 0.40357 0.48197 0.49272 0.91608 0.92623 Angle between quadratic step and forces= 67.13 degrees. 1 2 0.00041602 0.00000025 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.82410 2.27890 2.52958 2.17220 2.83360 2.07304 4.44940 4.53688 3.95568 2.27717 2.52649 2.68624 2.68659 2.07697 2.06907 2.07682 2.07696 2.07685 2.06923 2.83947 2.84765 2.83796 3.02461 2.07746 2.86849 2.07535 2.07245 2.07608 2.87438 2.07027 2.08048 2.86566 2.07656 2.07724 2.07537 2.07690 2.07572 2.07694 2.07680 2.07640 2.07508 2.30054 2.29605 2.19962 1.93377 2.14700 1.84765 2.03997 1.94837 1.85240 1.84337 1.91755 1.76451 1.90722 1.31393 1.32285 1.28221 2.22620 1.90783 2.14906 2.04095 2.03686 1.93361 1.85384 1.93328 1.92036 1.90208 1.92046 1.93150 1.93430 1.85423 1.90114 1.92054 1.92200 1.89489 1.89953 1.91441 1.94178 1.86022 1.95204 1.88154 2.02024 1.84831 1.91196 1.87986 1.91641 1.85700 1.84280 2.04042 1.86034 1.92427 1.92888 1.86333 1.87829 2.02180 1.86621 1.90266 1.92474 2.00653 1.96512 1.88361 1.95310 1.87006 1.89870 1.88997 2.03599 1.88045 1.97249 1.96471 1.87254 1.87263 1.89612 1.96988 1.88341 1.95058 1.87245 1.89454 1.88982 1.82515 1.90131 1.68534 1.94770 1.96811 2.09597 3.08736 3.08011 -1.31833 0.73943 2.96747 1.74453 -2.48090 -0.25286 -3.06591 -0.00024 -1.27688 -2.64054 2.82714 1.46348 0.79158 -0.57208 -0.03065 3.12567 2.02452 -1.10233 -2.27360 0.88273 2.74246 -1.66913 -0.33765 1.74559 0.05551 -1.32748 -0.23059 -2.31489 1.78732 1.14068 -0.94362 -3.12460 3.12777 0.00012 1.05823 -3.13986 -1.05481 -1.11164 0.99947 3.08716 -1.07815 3.05775 0.93012 1.03794 -1.10934 3.04621 -3.10451 1.03140 -1.09623 -2.99375 -1.02116 1.13149 1.19953 -3.11107 -0.95842 -0.93269 1.03989 -3.09064 1.09548 -0.90288 -3.06546 -3.10055 1.18428 -0.97831 -1.02242 -3.02078 1.09982 -1.41505 0.63773 3.05790 2.81997 -1.41043 1.00973 0.69424 2.74702 -1.11600 1.15775 -3.06512 -0.98739 -0.97342 1.08689 -3.11857 -3.03453 -0.97421 1.10352 -3.13464 -1.06897 1.08734 1.02539 3.09107 -1.03582 -1.02680 1.03887 -3.08801 0.78167 2.78818 -1.41433 1.09308 -3.12416 -1.04824 -3.08901 -1.02306 1.05286 -1.04515 1.02080 3.09672 1.24200 -0.94038 -2.96722 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00003 0.00008 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00096 0.00000 0.00005 -0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00009 -0.00019 0.00014 -0.00001 -0.00001 -0.00000 0.00005 -0.00006 -0.00018 -0.00016 -0.00020 -0.00018 -0.00016 -0.00020 -0.00010 -0.00010 -0.00006 0.00034 -0.00005 0.00035 -0.00005 0.00035 0.00020 0.00018 0.00020 0.00018 0.00023 0.00021 0.00005 -0.00029 0.00011 0.00081 0.00076 0.00079 -0.00005 -0.00000 0.00000 -0.00050 -0.00045 -0.00044 0.00003 0.00001 0.00007 0.00007 0.00007 0.00121 0.00123 0.00118 0.00045 0.00047 0.00046 0.00046 0.00048 0.00047 0.00044 0.00046 0.00045 0.00030 0.00032 0.00036 0.00027 0.00028 0.00032 0.00028 0.00029 0.00033 0.00011 0.00006 0.00005 0.00013 0.00008 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0.00009 0.00008 0.00002 -0.00016 -0.00019 0.00002 -0.00016 -0.00019 0.00003 -0.00015 -0.00018 0.00042 0.00043 0.00044 0.00041 0.00042 0.00043 0.00041 0.00042 0.00043 0.00038 0.00037 0.00037 0.00042 0.00041 0.00041 0.00041 0.00041 0.00040 -0.00013 -0.00012 -0.00006 0.00013 0.00014 0.00012 0.00008 0.00009 0.00007 0.00015 0.00015 0.00013 -0.00079 -0.00078 -0.00077 2.82410 2.27890 2.52959 2.17220 2.83360 2.07305 4.44956 4.53584 3.95555 2.27717 2.52649 2.68623 2.68658 2.07697 2.06907 2.07682 2.07695 2.07686 2.06923 2.83947 2.84766 2.83795 3.02468 2.07746 2.86849 2.07534 2.07245 2.07608 2.87439 2.07028 2.08048 2.86567 2.07657 2.07724 2.07536 2.07690 2.07572 2.07694 2.07680 2.07640 2.07508 2.30054 2.29605 2.19961 1.93377 2.14700 1.84765 2.03995 1.94837 1.85242 1.84339 1.91754 1.76462 1.90696 1.31356 1.32280 1.28250 2.22619 1.90783 2.14907 2.04097 2.03685 1.93362 1.85384 1.93328 1.92035 1.90209 1.92046 1.93152 1.93429 1.85422 1.90114 1.92055 1.92197 1.89490 1.89956 1.91438 1.94177 1.86023 1.95202 1.88157 2.02025 1.84828 1.91192 1.87986 1.91643 1.85698 1.84281 2.04043 1.86036 1.92423 1.92890 1.86332 1.87828 2.02176 1.86626 1.90264 1.92477 2.00661 1.96511 1.88362 1.95311 1.87007 1.89869 1.88997 2.03696 1.88045 1.97254 1.96469 1.87252 1.87265 1.89610 1.96990 1.88342 1.95053 1.87244 1.89457 1.88982 1.82525 1.90112 1.68548 1.94769 1.96810 2.09596 3.08741 3.08005 -1.31851 0.73926 2.96727 1.74435 -2.48106 -0.25305 -3.06601 -0.00034 -1.27694 -2.64020 2.82709 1.46383 0.79153 -0.57173 -0.03046 3.12585 2.02473 -1.10215 -2.27337 0.88294 2.74251 -1.66942 -0.33754 1.74640 0.05627 -1.32669 -0.23064 -2.31489 1.78732 1.14018 -0.94407 -3.12504 3.12780 0.00014 1.05830 -3.13979 -1.05474 -1.11043 1.00070 3.08834 -1.07771 3.05822 0.93058 1.03840 -1.10886 3.04668 -3.10407 1.03186 -1.09578 -2.99344 -1.02085 1.13185 1.19979 -3.11080 -0.95810 -0.93242 1.04018 -3.09030 1.09559 -0.90282 -3.06541 -3.10042 1.18436 -0.97823 -1.02229 -3.02069 1.09990 -1.41503 0.63758 3.05771 2.81999 -1.41059 1.00954 0.69426 2.74687 -1.11618 1.15817 -3.06468 -0.98695 -0.97302 1.08731 -3.11814 -3.03411 -0.97379 1.10395 -3.13427 -1.06859 1.08770 1.02581 3.09148 -1.03541 -1.02639 1.03928 -3.08761 0.78154 2.78806 -1.41439 1.09321 -3.12403 -1.04812 -3.08893 -1.02298 1.05293 -1.04500 1.02095 3.09686 1.24121 -0.94116 -2.96800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.002265 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.010293e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 380 A 363 A 363 600 380 68 67 1337.0853089948 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0373861755 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.494448 0.000000 2.119850 1.149481 0.000000 2.551127 1.499475 2.127839 0.000000 1.205944 2.409934 2.824033 3.019439 0.000000 2.934233 2.429617 3.094557 1.205025 2.979346 0.000000 3.685431 2.315554 2.581742 1.336963 4.283839 2.236222 0.000000 1.338598 2.333620 2.912592 3.606667 2.237230 4.099784 4.578541 0.000000 4.894652 3.650934 3.912832 2.351609 5.306827 2.652165 1.421495 5.868605 0.000000 5.131039 4.038876 4.559580 2.668018 5.522379 2.664752 2.082696 6.041502 1.099086 0.000000 5.700839 4.331799 4.446609 3.236482 6.220778 3.715763 2.022081 6.577506 1.094905 1.797524 0.000000 5.128995 4.029093 4.143119 2.666325 5.310723 2.661844 2.082402 6.258876 1.099007 1.789294 1.797527 0.000000 2.350191 3.659764 4.143068 4.830985 2.647201 5.104383 5.913538 1.421680 7.150640 7.266740 7.922521 7.454807 0.000000 2.685324 4.070038 4.732056 4.981791 2.697160 5.012176 6.169257 2.081368 7.277565 7.251226 8.137669 7.546508 1.099081 0.000000 2.642719 3.999962 4.224879 5.188518 2.614510 5.436048 6.288752 2.083290 7.529810 7.759926 8.309569 7.704120 1.099022 1.788698 0.000000 3.236060 4.349662 4.809588 5.609772 3.710836 5.993872 6.578672 2.022584 7.862703 7.962908 8.557638 8.268422 1.094988 1.797701 1.798575 0.000000 4.466650 3.941195 2.937609 5.004687 5.092763 6.002795 5.022954 4.620713 6.259548 7.102388 6.407952 6.461142 5.508817 6.456505 5.263692 5.803667 0.000000 5.234268 4.363507 3.485941 5.266639 6.049405 6.396812 4.926929 5.326874 6.080386 6.937588 5.986562 6.448758 6.398802 7.328371 6.360589 6.585607 1.502584 0.000000 5.918255 5.171178 4.384084 6.192109 6.785795 7.337944 5.878464 5.787578 7.057812 7.866864 6.927119 7.490991 6.753731 7.748914 6.724666 6.771336 2.115770 1.099346 0.000000 5.685990 5.328327 4.275718 6.342361 6.127440 7.258131 6.372387 5.829513 7.524761 8.428950 7.638120 7.598436 6.503018 7.479467 6.055254 6.766544 1.506910 2.443489 2.664148 0.000000 5.511675 5.394330 4.357059 6.408555 5.752938 7.190314 6.631045 5.722354 7.776075 8.654960 8.020553 7.737501 6.220601 7.154237 5.613383 6.571082 2.099195 3.371523 3.680628 1.096694 0.000000 6.284824 5.743311 4.625573 6.551499 6.687350 7.459361 6.414263 6.593173 7.423778 8.405351 7.433130 7.422174 7.370209 8.299158 6.941183 7.707955 2.089802 2.602856 2.970838 1.098613 1.760028 0.000000 3.832131 3.681557 2.986878 5.039310 4.565203 5.997901 5.323809 3.595365 6.695265 7.369792 6.981560 7.008631 4.322252 5.353083 4.131649 4.452240 1.501782 2.443385 2.646370 2.483341 2.751635 3.397897 0.000000 3.086328 2.811956 2.354520 4.221485 4.017996 5.218751 4.530658 2.799478 5.939660 6.518765 6.266006 6.361914 3.774912 4.744950 3.841937 3.933403 2.098682 2.657143 3.009273 3.406644 3.696812 4.177320 1.095540 0.000000 4.729816 4.564723 3.961227 5.939619 5.536698 6.948493 6.122907 4.263064 7.496946 8.152577 7.688434 7.898073 4.892273 5.966619 4.769210 4.783925 2.113828 2.580290 2.303446 2.762781 3.231587 3.709842 1.100940 1.764812 0.000000 4.766354 3.636382 3.055430 4.393526 5.740715 5.589755 3.880512 4.868584 5.033650 5.786544 4.889672 5.605798 6.130663 6.948409 6.338799 6.322591 2.558085 1.517940 2.151599 3.844718 4.633660 4.006780 3.027404 2.637111 3.249790 0.000000 4.355694 3.386831 3.074270 4.358839 5.447322 5.544455 4.051735 4.197184 5.317135 5.908005 5.297055 5.991242 5.433232 6.260393 5.767152 5.498145 2.912373 2.189365 2.499351 4.283982 4.986792 4.684723 2.802681 2.152636 2.905665 1.098870 0.000000 5.764498 4.551173 4.056548 5.123736 6.763361 6.319645 4.382627 5.839601 5.347330 6.084023 4.983918 5.997361 7.121602 7.918993 7.388562 7.250991 3.470356 2.130588 2.470889 4.569721 5.469859 4.578034 4.013636 3.665988 4.048077 1.099230 1.768632 0.000000 4.294397 2.984498 2.400815 3.474883 5.185774 4.654896 2.860671 4.676108 3.987674 4.799002 3.898139 4.514065 6.014206 6.717558 6.226103 6.379476 2.830080 2.180384 3.080811 4.180239 4.809684 4.230650 3.420817 2.904402 3.933406 1.098238 1.786332 1.781024 0.000000 6.705648 6.429652 5.476382 7.573702 7.237657 8.544019 7.581795 6.582452 8.787047 9.656763 8.837757 8.961561 7.127676 8.180057 6.697144 7.172546 2.580497 3.061731 2.681193 1.521057 2.161302 2.166082 3.020301 4.036317 2.716930 4.506981 4.785765 5.060440 5.131177 0.000000 7.570384 7.348198 6.348463 8.442490 7.990913 9.362499 8.459735 7.503449 9.613163 10.522068 9.657757 9.701905 7.960325 8.998351 7.425505 8.031512 3.486500 4.012802 3.673381 2.130813 2.456588 2.462051 4.012320 5.060272 3.766623 5.503492 5.855565 6.011738 6.068951 1.099048 0.000000 7.171178 6.718150 5.799507 7.820527 7.833135 8.873682 7.664212 7.003238 8.837957 9.710371 8.764664 9.104645 7.672359 8.733945 7.372791 7.647739 2.907012 2.814445 2.142248 2.196958 3.096459 2.545671 3.422465 4.287436 2.913010 4.216006 4.539173 4.551126 4.992057 1.098426 1.769743 0.000000 6.486615 6.410091 5.576262 7.690490 7.031985 8.635930 7.840441 6.172387 9.130868 9.921204 9.266371 9.357159 6.554092 7.632450 6.114683 6.479703 2.908197 3.543339 3.063149 2.191991 2.533374 3.097333 2.768320 3.809528 2.264461 4.819625 4.851555 5.456108 5.491942 1.099069 1.770320 1.784993 0.000000 3.709494 4.105160 3.511669 5.481414 4.115785 6.218525 6.069080 3.443226 7.421987 8.038973 7.880496 7.594908 3.703125 4.726852 3.171386 3.913519 2.557381 3.842769 4.052672 3.005542 2.691685 4.011846 1.516442 2.140641 2.160777 4.468741 4.210019 5.496044 4.679464 3.530208 4.277009 4.269128 3.037427 0.000000 4.737750 5.126794 4.425635 6.446472 5.009289 7.161491 6.986488 4.508128 8.304521 8.983971 8.722601 8.407882 4.612289 5.614920 3.934221 4.765021 2.888543 4.220826 4.297180 2.750611 2.236873 3.788183 2.191473 3.079765 2.539361 5.132343 4.994072 6.098198 5.418927 3.032955 3.565818 3.947371 2.468208 1.098997 0.000000 3.726906 4.365053 4.038126 5.818091 4.185112 6.506955 6.508082 3.095766 7.894827 8.393882 8.401526 8.151208 3.061740 4.130618 2.600024 3.041494 3.469973 4.571365 4.647853 4.000349 3.741178 5.041183 2.128807 2.434734 2.455682 4.999127 4.509414 5.998841 5.270688 4.280366 5.044823 4.935606 3.573211 1.098785 1.769931 0.000000 3.086096 3.624786 3.038051 4.876499 3.250122 5.471584 5.604558 3.157251 6.891575 7.495137 7.456635 6.946821 3.421476 4.309265 2.769908 3.929414 2.852645 4.236904 4.688161 3.385338 2.868813 4.228993 2.177154 2.503481 3.086143 4.731086 4.564145 5.813683 4.684831 4.252527 4.914461 5.037345 3.940993 1.098082 1.783646 1.780440 0.000000 3.865021 3.240311 2.093255 3.983561 4.261559 4.845408 4.073641 4.476208 5.186727 6.079666 5.463058 5.185865 5.441224 6.210599 5.163134 6.014516 1.600554 2.537708 3.489089 2.491834 2.589448 2.632790 2.570177 2.739780 3.508654 3.052993 3.549875 4.001856 2.699091 3.922020 4.618980 4.352196 4.317089 3.136526 3.599054 4.097603 2.822741 0.000000 4.739185 3.841191 2.741852 4.207837 5.118006 5.066194 3.959154 5.469251 4.836352 5.846090 4.931188 4.757723 6.534630 7.244119 6.315340 7.128428 2.340527 2.690087 3.737285 2.998139 3.277569 2.670124 3.596678 3.707587 4.398273 3.121761 3.913694 3.832930 2.602043 4.422323 5.020684 4.674528 5.042616 4.323835 4.703303 5.291495 4.029600 1.217391 0.000000 3.765045 3.569884 2.537585 4.311598 3.835441 4.939358 4.703516 4.459431 5.766896 6.598205 6.208167 5.603748 5.172252 5.885227 4.683708 5.853161 2.354365 3.613336 4.442418 2.805879 2.391022 3.066493 2.956418 3.253816 3.975245 4.202227 4.554440 5.191341 3.835140 4.242023 4.776293 4.918151 4.512804 2.895551 3.227816 3.882883 2.262321 1.215018 2.107485 0.000000 5.965726 4.997515 4.029925 5.678100 6.679133 6.769820 5.182798 6.228071 6.161292 7.114598 5.949159 6.423051 7.318840 8.214037 7.219327 7.584990 2.089986 1.098228 1.774577 2.562422 3.521482 2.237800 3.370614 3.658086 3.561187 2.154009 3.086694 2.431544 2.538896 3.285647 4.028096 2.973096 4.038013 4.629466 4.870914 5.473740 4.909185 2.723981 2.413084 3.811030 0.000000 2.155362 1.097007 1.789882 2.137732 3.279131 3.169588 2.521820 2.402378 3.893351 4.203053 4.392617 4.518241 3.823368 4.313630 4.354443 4.265528 4.009478 4.130129 4.801967 5.490260 5.733900 5.948987 3.608913 2.574189 4.285417 3.147547 2.658744 3.963326 2.689161 6.409424 7.411617 6.546528 6.342317 4.306873 5.361291 4.436812 4.093218 3.692181 4.253925 4.250219 4.882161 0.000000 C11H25BNO4(2) 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 0 220.9329999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;38;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;39;40;41;42/rA:42nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6425,1.5815,-.05;1.6106,.1238,.2782;.6988,-.3032,-.2763;2.7869,-.6959,-.1611;2.0002,2.0656,-1.095;3.7522,-.3232,-.7786;2.611,-1.9638,.2248;1.1223,2.305,.9489;3.6299,-2.8909,-.1259;4.5915,-2.6011,.3205;3.3101,-3.8607,.2693;3.7453,-2.9487,-1.2173;1.0029,3.7045,.7291;1.9936,4.163,.6008;.3969,3.9094,-.1646;.5126,4.1135,1.6186;-2.217,-.6587,-.241;-2.2845,-1.7852,.7511;-3.1317,-1.5903,1.424;-3.4939,-.6468,-1.0411;-3.3466,.0805,-1.8486;-3.5536,-1.6355,-1.5164;-2.0287,.6321,.5031;-1.066,.5606,1.0211;-2.8073,.6856,1.2797;-1.0282,-2.0183,1.5707;-.809,-1.1856,2.2533;-1.1897,-2.9117,2.1905;-.1507,-2.1944,.9343;-4.7775,-.3407,-.2845;-5.6074,-.378,-1.004;-4.9961,-1.0731,.5043;-4.7755,.6644,.1602;-2.0425,1.8907,-.3426;-3.0032,2.053,-.8511;-1.8773,2.7479,.3245;-1.2448,1.8827,-1.0972;-1.0293,-.9258,-1.2801;-.926,-2.1088,-1.5481;-.983,-.0945,-2.165;-2.521,-2.6856,.1684;1.4146,-.0465,1.344; 0.5218635 0.2833729 0.2084913 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= 379 379 379 379 379 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -813.859613584263 -813.859613584 1 0.7535 8.054217906159e+02 -4.568445008280e+03 1.612115681260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145424826 LenY= 3145279985 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. 0.7535 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 12713 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.99D-14 1.00D-09 XBig12= 1.25D+02 4.01D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.99D-14 1.00D-09 XBig12= 1.01D+01 7.36D-01. 126 vectors produced by pass 2 Test12= 3.99D-14 1.00D-09 XBig12= 2.57D-01 5.14D-02. 126 vectors produced by pass 3 Test12= 3.99D-14 1.00D-09 XBig12= 4.08D-03 8.50D-03. 126 vectors produced by pass 4 Test12= 3.99D-14 1.00D-09 XBig12= 4.84D-05 6.29D-04. 126 vectors produced by pass 5 Test12= 3.99D-14 1.00D-09 XBig12= 5.85D-07 5.75D-05. 125 vectors produced by pass 6 Test12= 3.99D-14 1.00D-09 XBig12= 5.22D-09 4.67D-06. 45 vectors produced by pass 7 Test12= 3.99D-14 1.00D-09 XBig12= 3.94D-11 4.04D-07. 5 vectors produced by pass 8 Test12= 3.99D-14 1.00D-09 XBig12= 3.40D-13 3.59D-08. 3 vectors produced by pass 9 Test12= 3.99D-14 1.00D-09 XBig12= 3.46D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 934 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.457 3.829 208.970 2.712 1.368 181.094 167.008 5.339 164.819 -4.913 -2.502 159.595 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H B H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 1 -0.00422 0.09653 -0.00722 -0.00621 0.00317 0.00613 -0.00128 0.00222 0.00001 0.00002 0.00001 0.00007 -0.00023 0.00011 0.00010 0.00000 -0.02094 0.00298 -0.00023 0.05004 0.00058 0.00032 0.01808 0.00017 0.00066 0.00760 -0.00006 0.00047 0.00050 0.01640 0.00019 -0.00016 -0.00015 0.00066 0.00004 -0.00001 0.00000 0.17576 -0.00558 -0.00466 -0.00011 -0.00188 -4.74289 108.52314 -32.25202 -6.98234 -1.91871 -3.71870 0.77377 -1.34282 0.01497 0.10659 0.02257 0.29329 -0.25554 0.48249 0.46612 0.00333 -6.76581 3.34628 -1.03664 56.25001 2.59705 1.44183 20.33013 0.75173 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -813.8596136 0.753548 0. 0.75001 2.703E-9 2.391E-6 0.3656239 0.3877038 -813.4719098 -813.4709656 -813.5476151 3.3018434,6.6015076,-9.903351,-6.5874427,5.6183991,1.720455 C01 [X(C11H25B1N1O4)] -3.4087087 -0.4420419 2.6230608 0.6155583 -0.4180076 -0.603109 0.1681723 2.2047386 0.2239334 -0.8212227 0.2054121 1.6891868 -1.2963132 -0.2010898 -0.2759489 -0.3182615 -0.8132085 -0.1965806 -0.2538017 -0.2337594 -0.1432636 0.9990602 0.4470436 0.367822 0.4796537 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