Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 14-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 75 76 389 (5D, 7F) def2SVP 114 114 C1[X(C15H19BN3O2)] C1[X(C15H19BN3O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 264.99039999999997 0 2 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,36,31,33,35,34/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HC3OO1CHHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;/rC:-.3947,-.6877,1.3693;-1.51,-1.4911,-.4566;-2.8316,-1.9512,-1.0024;-3.8116,-1.2404,-.0331;-3.0171,-1.0235,1.2741;-2.9754,-1.6822,-2.0538;-2.9078,-3.0474,-.9235;-4.7382,-1.8026,.1275;-3.1852,-1.8266,2.014;-1.674,-1.0186,.7883;-.295,-1.4555,-.8848;.4199,-.886,.1676;-4.0854,-.2622,-.4554;-3.279,-.0775,1.771;1.7933,-.7969,.0718;2.4899,.2818,.6407;2.5152,-1.7889,-.6043;3.8662,.3727,.5188;1.932,1.0535,1.1757;3.8986,-1.7003,-.7196;1.9659,-2.6229,-1.0412;4.5854,-.6235,-.1488;4.392,1.2182,.9671;4.4443,-2.4835,-1.2398;5.6714,-.5576,-.2394;-.0448,-.5826,2.8057;.9634,.2467,3.0642;-1.1483,.056,3.4166;-1.0256,2.7906,1.5686;-.6161,2.5388,2.7437;-.0755,2.802,.7537;.8954,3.2764,.934;-.2854,2.3863,-.7248;-1.3638,1.6869,-.9186;.4935,2.7189,-1.5542;-1.6184,1.3162,-2.2784;-.8361,.6285,-2.6284;-2.5824,.8213,-2.2756;-1.6468,2.2163,-2.9049;-1.7464,1.7481,1.3998; /usr/local/CompChem/Gaussian/g16/g16 Output=39_COOMe_a.log chk=39_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 1 0 1 0 0 0 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 11 12 14 15 15 16 16 17 17 18 18 19 20 20 22 26 26 29 29 29 31 31 33 33 34 36 36 36 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 38 12 15 40 16 17 18 19 20 21 22 23 32 22 24 25 27 28 30 31 40 32 33 34 35 36 37 38 39 1.4435 1.4653 1.4821 1.5021 1.3416 1.2888 1.5509 1.0948 1.1016 1.545 1.0957 1.1 1.1049 1.4282 1.1003 2.5438 1.3938 1.3796 2.4124 1.4045 1.4008 1.3846 1.0922 1.3911 1.09 1.3983 1.0919 2.4646 1.3989 1.0871 1.0918 1.3308 1.4137 1.2696 1.2517 1.2786 1.0955 1.5501 1.2999 1.1855 1.4322 1.0988 1.0836 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 1 1 2 2 1 1 11 5 12 12 16 15 15 18 15 15 20 16 16 22 16 17 17 22 18 18 20 1 1 27 30 30 31 29 29 32 19 31 31 34 33 34 34 34 37 37 38 6 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 26 26 26 29 29 29 31 31 31 32 33 33 33 34 36 36 36 36 36 36 38 40 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 38 2 5 5 12 11 15 15 40 16 17 17 18 19 19 20 21 21 22 23 23 32 22 24 24 20 25 25 27 28 28 31 40 40 32 33 33 31 34 35 35 36 37 38 39 38 39 39 36 29 97.5591 127.9922 132.3144 109.7223 135.8266 114.4481 100.8642 112.9086 109.8514 113.8671 111.5704 107.7107 105.5551 113.0059 108.9618 112.5126 109.1483 107.5793 112.7276 101.3214 112.3586 111.9254 106.6337 111.9955 107.7764 110.2338 134.2111 115.4271 104.1206 112.9152 126.9838 118.9838 115.4606 121.0113 120.0509 118.9375 120.5137 119.1905 120.2944 120.4882 118.4024 121.1079 120.4287 119.56 119.9978 143.5206 120.2292 119.5358 120.2246 119.3859 120.5471 120.0604 114.2832 105.4563 103.056 111.0701 98.1808 110.4472 124.7126 121.0448 113.148 89.9027 113.5077 120.2077 126.28 115.3651 109.7441 105.9019 109.5392 110.383 110.484 110.6846 125.9559 162.717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 2 4 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 4 9 10 3 2 2 1 1 11 11 5 12 12 17 17 12 12 16 16 15 15 19 19 15 18 15 15 21 21 16 16 23 23 16 17 17 24 24 30 30 40 40 30 31 29 33 29 29 32 32 31 35 33 33 33 34 37 39 1 1 1 1 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 20 20 20 20 29 29 29 29 29 29 31 31 31 31 31 31 33 33 34 34 34 36 36 36 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 38 12 12 15 15 15 15 40 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 20 22 22 22 22 32 22 22 22 22 31 31 31 31 40 40 32 32 33 33 33 33 34 34 36 36 36 38 38 38 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 38 38 38 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 40 40 40 36 1 15 16 17 16 17 29 18 19 18 19 20 21 20 21 22 23 22 23 32 32 22 24 22 24 20 25 20 25 31 18 25 18 25 32 33 32 33 14 14 19 19 34 35 34 35 36 36 37 38 39 6 6 6 7.5147 -176.9231 -157.3578 18.2044 -8.3858 -176.059 155.4655 -12.2077 -152.8615 -40.4115 47.6165 160.0666 17.3816 139.278 -100.4772 -163.3176 -41.4213 78.8236 174.7439 -1.7353 -4.7209 178.7999 179.7915 -0.9315 -25.5701 -148.9356 91.5374 -146.7916 89.843 -29.6841 91.0256 -32.3399 -151.867 -53.2749 60.976 -174.7384 -95.0316 24.7523 144.4463 28.6463 148.4301 -91.8759 147.9871 -92.229 27.465 169.7406 -14.8703 -69.9065 105.4826 49.7884 -134.8225 -99.5957 136.4255 13.6755 76.389 6.2863 175.0443 -46.6018 133.6105 146.389 -33.3988 -143.6357 -178.8904 0.6892 0.8997 -179.5207 179.258 -0.2992 -0.5341 179.9086 -1.3506 179.9859 179.0745 0.411 -95.7785 83.802 0.6182 179.4467 -179.8366 -1.0081 1.4122 -179.5286 -179.9301 -0.8709 96.5172 -1.0447 179.8914 -179.8651 1.071 -43.4326 149.3642 -151.2743 41.5225 40.5477 156.7299 107.5727 -84.3378 -18.923 160.3472 172.4978 -8.2319 178.1605 -1.0571 65.6182 -175.2365 -55.8415 -92.8381 25.8851 148.5232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 410 A 389 A 658 410 1710.5625461102 40 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 131 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00026 0.00059 0.00144 0.00194 0.00307 0.00428 0.00560 0.00730 0.00960 0.01141 0.01314 0.01383 0.01463 0.01652 0.01803 0.01894 0.01957 0.02005 0.02108 0.02149 0.02154 0.02188 0.02206 0.02223 0.02253 0.02387 0.02820 0.02972 0.03000 0.03381 0.03563 0.04020 0.04313 0.04520 0.05063 0.05220 0.05519 0.05919 0.06705 0.07246 0.07297 0.07530 0.07882 0.08397 0.08685 0.09704 0.10039 0.11032 0.12181 0.13802 0.14097 0.15079 0.15724 0.15796 0.15994 0.16005 0.16041 0.16115 0.16691 0.17477 0.18611 0.20872 0.20918 0.21639 0.21935 0.22553 0.23206 0.23812 0.24309 0.24808 0.26451 0.26961 0.27450 0.28045 0.28953 0.29740 0.30806 0.31818 0.32861 0.33167 0.33396 0.33488 0.33701 0.33819 0.33999 0.34160 0.34314 0.34577 0.34605 0.34691 0.34856 0.35015 0.35176 0.35851 0.36462 0.36814 0.37679 0.39004 0.41632 0.42513 0.42695 0.43676 0.45746 0.46025 0.46442 0.48200 0.49312 0.50428 0.53297 0.62691 0.66213 0.68344 1.13959 -1.50647242e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.60916 2.63216 2.84384 2.81891 2.55211 2.44332 2.93070 2.07355 2.08081 2.92660 2.07374 2.07762 2.08347 2.72814 2.07684 5.32117 2.60149 2.66773 6.40440 2.63995 2.64367 2.63145 2.05763 2.62663 2.05882 2.63236 2.06360 5.22714 2.63623 2.06370 2.06311 2.27505 2.29166 2.06443 2.51849 2.06497 2.06444 2.80875 2.53626 2.27303 2.67810 2.07942 2.07209 2.07702 1.76298 2.17490 2.34403 1.93725 2.38501 1.96092 1.77382 1.95266 1.92100 1.97219 1.95944 1.88413 1.85831 1.96335 1.90998 1.95232 1.90752 1.87206 1.97292 1.77628 1.97477 1.92466 1.88058 1.93390 2.61717 1.91366 2.37169 1.99696 1.81435 1.97150 2.24791 2.06284 1.58479 2.11165 2.07500 2.09603 2.08709 2.09431 2.10174 2.08916 2.08030 2.11367 2.10554 2.08044 2.09714 1.77578 2.10393 2.08302 2.09624 2.08445 2.09936 2.09934 2.14503 2.02561 2.11227 2.11256 2.06256 2.10806 2.12846 2.17194 1.98270 2.21856 1.97421 2.15571 2.15326 2.01543 1.91643 1.85671 1.93938 1.92778 1.90170 1.92177 1.67453 1.43242 0.04146 3.13373 -3.05251 0.03977 -0.04993 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0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00006 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00017 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00016 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00032 0.00010 -0.00000 0.00004 0.00003 0.00008 -0.00001 -0.00003 -0.00006 -0.00008 -0.00000 0.00000 0.00005 0.00006 0.00009 0.00006 0.00010 0.00011 0.00008 0.00012 0.00003 -0.00000 0.00002 -0.00002 -0.00004 -0.00002 -0.00013 -0.00017 -0.00019 -0.00013 -0.00016 -0.00018 -0.00015 -0.00018 -0.00020 -0.00023 -0.00025 -0.00024 0.00014 0.00013 0.00013 0.00018 0.00017 0.00017 0.00019 0.00018 0.00018 -0.00013 -0.00008 -0.00014 -0.00009 -0.00012 -0.00007 0.00009 0.00008 0.00007 0.00001 0.00002 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00010 -0.00003 -0.00006 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00004 0.00004 -0.00005 -0.00008 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00005 -0.00008 0.00008 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00025 -0.00028 -0.00027 0.00002 0.00001 0.00001 2.60916 2.63216 2.84384 2.81892 2.55212 2.44331 2.93069 2.07355 2.08081 2.92660 2.07374 2.07762 2.08347 2.72813 2.07684 5.31952 2.60150 2.66772 6.40389 2.63994 2.64367 2.63145 2.05763 2.62663 2.05882 2.63236 2.06360 5.22715 2.63623 2.06370 2.06311 2.27505 2.29166 2.06444 2.51849 2.06496 2.06444 2.80875 2.53626 2.27304 2.67810 2.07942 2.07210 2.07702 1.76298 2.17488 2.34404 1.93724 2.38502 1.96093 1.77380 1.95267 1.92099 1.97217 1.95944 1.88416 1.85830 1.96338 1.90995 1.95234 1.90749 1.87207 1.97292 1.77626 1.97477 1.92467 1.88059 1.93391 2.61723 1.91366 2.37170 1.99696 1.81435 1.97150 2.24791 2.06283 1.58483 2.11163 2.07501 2.09603 2.08710 2.09430 2.10175 2.08916 2.08030 2.11367 2.10553 2.08044 2.09714 1.77595 2.10394 2.08301 2.09623 2.08445 2.09936 2.09934 2.14504 2.02560 2.11227 2.11257 2.06259 2.10802 2.12847 2.17191 1.98272 2.21840 1.97420 2.15572 2.15326 2.01544 1.91643 1.85671 1.93938 1.92776 1.90171 1.92178 1.67485 1.43252 0.04145 3.13378 -3.05247 0.03985 -0.04994 3.04350 3.03683 -0.15292 3.06684 -0.04945 -0.00935 -3.12564 0.21968 2.32857 -1.85984 -2.92462 -0.81573 1.27905 3.11843 0.01449 -0.02116 -3.12509 3.13376 -0.01057 -0.35585 -2.50030 1.70383 -2.45103 1.68770 -0.39136 1.69609 -0.44836 -2.52742 0.33055 2.31993 -1.78566 -1.69993 0.36389 2.43953 0.45144 2.51526 -1.69229 2.52196 -1.69741 0.37823 2.95072 -0.24184 -1.23440 1.85623 0.84623 -2.34632 -0.91477 -3.10891 1.06730 -0.34503 0.03936 -3.05965 -0.50399 2.67208 2.58730 -0.51982 -1.98228 -3.12624 0.00558 -0.01954 3.11228 3.12015 -0.01005 0.01272 -3.11748 0.01170 3.14044 -3.12008 0.00866 -1.19224 1.93950 0.00208 -3.14045 3.13206 -0.01047 0.00296 3.13630 -3.12566 0.00768 1.25903 -0.00990 3.13994 3.13264 -0.00070 -0.00256 3.12417 3.13762 -0.01884 -1.00248 2.14049 1.65183 -1.47638 -0.03509 3.11075 3.09274 -0.04461 -3.01963 0.11773 1.10617 -3.09072 -0.99897 -0.92226 1.15664 -3.02541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001072 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.382725e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 11 12 14 15 15 16 16 17 17 18 18 19 20 20 22 26 26 29 29 29 31 31 33 33 34 36 36 36 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 38 12 15 40 16 17 18 19 20 21 22 23 32 22 24 25 27 28 30 31 40 32 33 34 35 36 37 38 39 1.3807 1.3929 1.5049 1.4917 1.3505 1.2929 1.5509 1.0973 1.1011 1.5487 1.0974 1.0994 1.1025 1.4437 1.099 2.8158 1.3766 1.4117 3.3891 1.397 1.399 1.3925 1.0889 1.39 1.0895 1.393 1.092 2.7661 1.395 1.0921 1.0917 1.2039 1.2127 1.0924 1.3327 1.0927 1.0925 1.4863 1.3421 1.2028 1.4172 1.1004 1.0965 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 1 1 2 2 1 1 11 5 12 12 16 15 15 18 15 15 20 16 16 22 16 17 17 22 18 18 20 1 1 27 30 30 31 29 29 32 19 31 31 34 33 34 34 34 37 37 38 6 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 26 26 26 29 29 29 31 31 31 32 33 33 33 34 36 36 36 36 36 36 38 40 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 38 2 5 5 12 11 15 15 40 16 17 17 18 19 19 20 21 21 22 23 23 32 22 24 24 20 25 25 27 28 28 31 40 40 32 33 33 31 34 35 35 36 37 38 39 38 39 39 36 29 101.0113 124.6124 134.3029 110.9962 136.651 112.3526 101.6325 111.8792 110.0651 112.9981 112.2676 107.9526 106.4734 112.4919 109.4335 111.8598 109.2928 107.2611 113.0401 101.7731 113.1461 110.275 107.7493 110.8045 149.9528 109.6449 135.8876 114.4174 103.9548 112.9584 128.7956 118.192 90.8018 120.9884 118.8885 120.0936 119.5817 119.9953 120.4206 119.7001 119.1924 121.1042 120.6386 119.2003 120.157 101.7449 120.5465 119.348 120.1054 119.4303 120.2845 120.2836 122.9009 116.0589 121.0241 121.041 118.1761 120.7829 121.952 124.4427 113.6004 127.1142 113.1138 123.5131 123.3727 115.4756 109.8035 106.3817 111.1183 110.4537 108.9595 110.1092 95.9436 82.0716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 2 4 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 4 9 10 3 2 2 1 1 11 11 5 12 12 17 17 12 12 16 16 15 15 19 19 15 18 15 15 21 21 16 16 23 23 16 17 17 24 24 30 30 40 40 30 31 29 33 29 29 32 32 31 35 33 33 33 34 37 1 1 1 1 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 20 20 20 20 29 29 29 29 29 29 31 31 31 31 31 31 33 33 34 34 34 36 36 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 38 12 12 15 15 15 15 40 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 20 22 22 22 22 32 22 22 22 22 31 31 31 31 40 40 32 32 33 33 33 33 34 34 36 36 36 38 38 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 38 38 38 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 40 40 40 36 1 15 16 17 16 17 29 18 19 18 19 20 21 20 21 22 23 22 23 32 32 22 24 22 24 20 25 20 25 31 18 25 18 25 32 33 32 33 14 14 19 19 34 35 34 35 36 36 37 38 39 6 6 2.3753 179.5497 -174.8959 2.2785 -2.8608 174.3815 174.0006 -8.7571 175.7174 -2.8333 -0.5386 -179.0892 12.5817 133.4138 -106.5666 -167.5745 -46.7424 73.2772 178.6708 0.8304 -1.2133 -179.0536 179.5534 -0.6042 -20.3808 -143.247 97.633 -140.4265 96.7073 -22.4127 97.1875 -25.6787 -144.7988 18.952 132.9364 -102.2966 -97.4066 20.842 139.7674 25.8554 144.1039 -96.9706 144.4869 -97.2646 21.6608 169.0711 -13.8515 -70.7179 106.3595 48.4924 -134.4302 -52.4177 -178.132 61.1481 -19.7696 2.2541 -175.3075 -28.8784 153.0976 148.2405 -29.7835 -113.5709 -179.119 0.323 -1.1186 178.3234 178.7701 -0.577 0.7279 -178.6192 0.6703 179.9337 -178.7693 0.4941 -68.3077 111.1296 0.1194 -179.9349 179.4536 -0.6006 0.1689 179.6965 -179.0875 0.4401 72.1357 -0.5666 179.9057 179.488 -0.0396 -0.145 179.0026 179.7717 -1.0807 -57.435 122.646 94.6387 -84.5942 -2.0089 178.2339 177.2019 -2.5553 -173.0141 6.7436 63.3935 -177.0693 -57.2213 -52.8429 66.2701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0361679194 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 0 264.99039999999997 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3.599075 4.584013 4.300543 3.604912 3.164949 5.080481 5.032020 6.274043 6.202757 4.342620 7.236706 6.608831 7.216301 6.498023 8.193443 8.159983 4.086711 4.822626 4.116394 1.092450 0.000000 3.457650 3.551210 4.396335 4.605693 4.408492 4.284045 5.406699 5.691156 5.418042 3.570794 3.409907 3.267846 4.228095 4.293454 3.714048 3.824345 4.664942 4.849967 3.534324 5.527757 5.009792 5.617777 5.322960 6.400511 6.538212 4.288271 4.811435 4.859864 1.332729 2.114504 0.000000 3.518594 4.186302 5.237994 5.416520 4.954930 5.245709 6.197767 6.505796 5.875617 4.014191 3.858804 3.339967 5.124061 4.757696 3.449601 3.172219 4.500402 4.083630 2.766085 5.172568 5.069497 5.007532 4.405529 6.122256 5.871008 4.055712 4.322728 4.739298 2.123822 2.474206 1.092454 0.000000 4.014611 3.475808 4.224709 4.892601 5.011620 3.867622 5.118406 5.947215 5.990477 4.017575 3.025308 3.328296 4.610948 5.182778 3.614544 4.068958 4.140761 4.922498 4.173858 4.975308 4.292340 5.330234 5.579976 5.667917 6.217388 5.151093 5.640392 5.870272 2.495200 3.487461 1.486326 2.168587 0.000000 4.472848 3.242529 3.515727 4.290440 4.817437 2.879006 4.392339 5.248000 5.812087 4.053014 3.105862 3.868176 3.942257 5.111618 4.460805 5.168874 4.847246 6.101950 5.285201 5.827346 4.705990 6.399940 6.836043 6.397953 7.310195 5.767509 6.452323 6.339147 2.770565 3.862605 2.361495 3.316570 1.342129 0.000000 4.529918 4.180075 5.072315 5.911226 5.945341 4.732784 5.837800 6.958776 6.847736 4.785994 3.382429 3.566599 5.737012 6.177308 3.388868 3.772468 3.619363 4.324357 4.125133 4.185402 3.872697 4.518090 5.004030 4.793273 5.305520 5.617115 5.890979 6.502026 3.584924 4.484147 2.372800 2.588202 1.202838 2.241471 0.000000 5.349598 3.821778 3.925773 5.040463 5.740890 3.125812 4.532912 5.873853 6.632039 4.917787 3.471272 4.488490 4.844915 6.218708 4.920690 5.815117 4.906027 6.585692 6.158393 5.797230 4.535344 6.586577 7.420138 6.136587 7.424606 6.753123 7.385975 7.412236 4.183415 5.274069 3.661230 4.490835 2.333664 1.417191 2.631159 0.000000 4.978729 3.439329 3.723841 5.043612 5.621239 3.118495 4.148492 5.861385 6.394634 4.644209 2.845421 3.948633 5.085384 6.239618 4.306018 5.366188 4.085425 6.103212 5.855336 5.015828 3.569871 5.961750 7.032519 5.280067 6.814354 6.430315 7.005741 7.182854 4.616135 5.670595 3.977980 4.683555 2.649589 2.067835 2.702705 1.100382 0.000000 5.926929 4.116450 3.805526 4.890082 5.856628 2.815839 4.326997 5.575091 6.723873 5.260664 4.047900 5.203348 4.645352 6.372206 5.813240 6.772083 5.809814 7.615007 7.061720 6.772643 5.319586 7.624066 8.461284 7.070019 8.478656 7.357137 8.104996 7.892671 4.623024 5.693940 4.381511 5.322139 3.229212 2.021705 3.697006 1.096503 1.804559 0.000000 6.135645 4.819487 5.018759 6.093269 6.736594 4.215460 5.622210 6.944725 7.653126 5.855352 4.317639 5.188186 5.827042 7.142931 5.373801 6.127549 5.245415 6.707601 6.524168 5.910582 4.972937 6.617758 7.480486 6.167638 7.339927 7.477095 7.998051 8.202788 4.737220 5.815946 4.045478 4.743103 2.624604 2.083003 2.556337 1.099110 1.790190 1.799741 0.000000 4.044341 3.385271 3.503878 3.271960 3.577403 3.267225 4.603173 4.228710 4.679408 3.412344 3.938382 4.247441 2.515720 3.389062 5.199087 5.593061 6.111209 6.778438 5.224324 7.204169 6.159739 7.507304 7.308026 8.007352 8.489437 4.948076 5.838637 5.087011 1.092735 1.874796 2.112081 3.095538 2.747717 2.464027 3.944033 3.808041 4.353017 4.001942 4.476203 0.000000 C15H19BN3O2(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 0 264.99039999999997 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,36,31,33,35,34/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HC3OO1CHHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;/rC:-.3711,-1.8869,.1633;-1.5667,-.4318,-1.0356;-2.9236,-.0098,-1.4893;-3.8386,-.8169,-.5319;-2.9825,-1.988,.0104;-3.0643,1.075,-1.4037;-3.0733,-.2893,-2.5438;-4.7522,-1.1726,-1.0248;-3.1444,-2.9308,-.5378;-1.6419,-1.502,-.2153;-.3485,-.0424,-1.2254;.4004,-.913,-.4663;-4.1483,-.1753,.3055;-3.1506,-2.188,1.0779;1.7919,-.6921,-.3763;2.5008,-1.0317,.7785;2.4508,-.0857,-1.4511;3.8697,-.784,.8425;1.9812,-1.4786,1.6246;3.8159,.1631,-1.3702;1.8793,.1936,-2.3356;4.5343,-.1891,-.2274;4.4175,-1.0509,1.7487;4.3243,.6377,-2.2122;5.6067,.0069,-.169;-.0569,-3.1076,.9854;1.068,-3.456,1.2353;-1.0104,-3.7512,1.3692;-1.7038,.6409,2.3278;-1.8696,-.1157,3.0982;-.4723,1.0365,2.0069;.4132,.626,2.4979;-.1588,2.0424,.9586;-1.2492,2.4961,.321;.9577,2.4099,.7035;-.9988,3.3395,-.7901;-.4585,2.7801,-1.5685;-1.9792,3.662,-1.1606;-.3996,4.2131,-.497;-2.5764,1.067,1.8269; 0.4602823 0.2735244 0.2228948 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= 409 409 409 409 409 MxSgAt= 40 MxSgA2= 40. 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= 409 409 409 409 409 MxSgAt= 40 MxSgA2= 40. 1 0.7639 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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C H C H C O O C H H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 0.01758 -0.01278 0.00073 -0.00039 -0.00623 -0.00068 -0.00108 -0.00003 0.00290 0.04322 0.02091 0.08071 0.00004 0.00171 -0.01614 0.00928 0.01046 -0.00593 -0.00058 -0.00550 -0.00064 0.00719 0.00038 0.00037 -0.00057 0.21849 -0.00627 -0.00814 0.00250 -0.00002 0.00120 -0.00009 -0.00053 -0.00019 0.00033 0.00035 0.00006 -0.00001 0.00008 0.00001 19.76469 -14.37127 0.82197 -0.44029 -7.00316 -3.06176 -4.83066 -0.11638 12.96050 13.96373 6.75474 26.07789 0.19270 7.64152 -18.14320 10.43692 11.76106 -6.67147 -2.58249 -6.18789 -2.84930 8.07772 1.69695 1.64948 -2.54534 313.38937 -28.04038 -36.39819 2.81109 -0.06998 1.35431 -0.41488 -0.59107 0.11804 -0.19823 0.39587 0.25658 -0.02328 0.36095 0.02494 7.05253 -5.12803 0.29330 -0.15711 -2.49890 -1.09251 -1.72370 -0.04153 4.62463 4.98261 2.41026 9.30524 0.06876 2.72668 -6.47394 3.72415 4.19664 -2.38055 -0.92150 -2.20799 -1.01670 2.88233 0.60551 0.58858 -0.90824 111.82512 -10.00550 -12.98778 1.00307 -0.02497 0.48325 -0.14804 -0.21091 0.04212 -0.07073 0.14126 0.09155 -0.00831 0.12880 0.00890 6.59279 -4.79374 0.27418 -0.14687 -2.33600 -1.02129 -1.61133 -0.03882 4.32316 4.65780 2.25314 8.69865 0.06428 2.54894 -6.05192 3.48138 3.92307 -2.22536 -0.86143 -2.06406 -0.95042 2.69444 0.56604 0.55021 -0.84903 104.53544 -9.35326 -12.14113 0.93768 -0.02334 0.45175 -0.13839 -0.19716 0.03937 -0.06612 0.13205 0.08558 -0.00776 0.12040 0.00832 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 -0.063751 0.022523 0.001103 0.002487 0.007395 0.000720 0.000532 0.001763 0.005222 -0.146010 -0.090661 -0.240397 0.001927 0.005329 0.025688 -0.016101 -0.018725 0.012179 0.001170 0.011707 -0.000553 -0.017259 0.001987 0.001435 0.003657 -0.106818 0.002901 0.001392 -0.002741 -0.002887 -0.004474 -0.000927 -0.001799 -0.001550 -0.002203 -0.000729 -0.001516 0.000041 -0.000547 -0.000606 0.112280 -0.035079 -0.002064 -0.002237 -0.005309 -0.001294 -0.000640 -0.001048 -0.002889 0.259551 0.180319 0.434480 -0.001511 -0.002963 -0.008983 -0.015754 -0.014997 0.000031 0.001217 -0.000355 0.000261 0.000015 -0.000888 -0.000784 -0.002374 0.193875 0.007623 0.001200 0.003371 0.004648 0.009346 0.002578 0.002047 0.002252 0.004251 0.000212 -0.000278 -0.000661 0.000138 0.003847 -0.048530 0.012556 0.000961 -0.000250 -0.002086 0.000574 0.000108 -0.000714 -0.002333 -0.113541 -0.089659 -0.194083 -0.000416 -0.002366 -0.016704 0.031855 0.033722 -0.012210 -0.002387 -0.011352 0.000292 0.017244 -0.001099 -0.000651 -0.001283 -0.087057 -0.010525 -0.002592 -0.000631 -0.001761 -0.004872 -0.001650 -0.000248 -0.000702 -0.002049 0.000517 0.001794 0.000620 0.000408 -0.003241 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 0.001392 0.012363 0.001314 0.000768 0.000677 0.000403 0.001500 0.000687 0.002721 -0.047334 -0.041892 -0.134130 -0.000625 -0.002251 0.004465 0.000075 -0.001942 0.002426 0.002488 0.002236 -0.000307 -0.003722 0.000390 0.000422 0.000452 -0.038603 0.014712 -0.014245 0.001266 -0.001415 -0.004390 0.001168 -0.000145 -0.002720 -0.001892 -0.001323 -0.000799 -0.000884 -0.000456 -0.004215 -0.002633 -0.006107 0.002388 0.002677 -0.000255 0.001730 0.001339 0.000996 -0.000433 0.018129 0.003756 0.036446 0.001808 -0.000823 -0.008618 0.009691 -0.003837 -0.004122 -0.001871 -0.003848 -0.001419 0.004549 -0.000843 -0.000458 -0.000641 0.009216 0.011698 -0.013934 -0.000620 -0.000045 0.001197 0.000024 0.000074 0.001423 -0.000283 0.000941 0.000984 0.001265 0.000482 0.000996 0.037606 0.028641 0.000997 0.000824 -0.000187 0.000441 0.001359 0.000149 -0.000553 -0.130094 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0.998 -0.256 -0.1 0.356 -0.24 -0.093 0.333 5 C 13 -0.0257 0.98 -0.1971 0.7019 -0.1227 -0.7017 0.7118 0.1564 0.6847 -0.0014 -0.0011 0.0025 -0.743 -0.576 1.319 -0.265 -0.206 0.471 -0.248 -0.192 0.44 6 H 1 -0.3376 0.8634 -0.3749 -0.6781 0.0531 0.733 0.6528 0.5017 0.5676 -0.0018 -0.001 0.0028 -0.969 -0.551 1.52 -0.346 -0.197 0.542 -0.323 -0.184 0.507 7 H 1 -0.3198 0.8768 0.359 -0.2065 -0.4343 0.8768 0.9247 0.2063 0.3199 -0.0012 -0.001 0.0023 -0.661 -0.545 1.206 -0.236 -0.195 0.43 -0.22 -0.182 0.402 8 H 1 -0.2659 0.9267 0.2657 0.1412 -0.2352 0.9616 0.9536 0.2932 -0.0683 -0.0038 -0.0023 0.0061 -2.043 -1.207 3.249 -0.729 -0.431 1.159 -0.681 -0.402 1.084 9 H 1 -0.541 0.1943 0.8182 0.8336 0.2526 0.4912 -0.1112 0.9479 -0.2987 -0.1564 -0.1497 0.3061 -6.033 -5.772 11.805 -2.153 -2.06 4.212 -2.012 -1.925 3.938 10 N 14 0.5969 0.2274 0.7694 0.7892 0.0066 -0.6142 -0.1448 0.9738 -0.1755 -0.1018 -0.0939 0.1957 -3.925 -3.623 7.548 -1.401 -1.293 2.693 -1.309 -1.208 2.518 11 N 14 0.94 0.2485 0.2337 -0.2902 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0.018983576 0.073710293 0.000620423 0.160372661 0.032221073 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7614 0.7588 0.7588 0.7587 0.7592 0.7587 0.7588 0.7591 0.7590 0.7589 0.7590 0.7590 0.7591 0.7593 0.7595 0.7595 0.7595 0.7596 0.7595 0.7594 0.7594 0.7593 0.7593 0.7592 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7594 0.7594 0.7594 0.7595 0.7595 0.7596 0.7597 0.7596 0.7598 0.7596 0.7598 0.7598 0.7595 0.7603 0.7598 0.7599 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7595 0.7594 0.7596 0.7595 0.7595 0.7594 0.7596 0.7601 0.7595 0.7595 0.7596 0.7597 0.7597 0.7598 0.7598 0.7598 0.7598 0.7598 0.7597 0.7596 0.7596 0.7597 0.7595 0.7597 0.7596 0.7597 0.7597 0.7596 0.7596 0.7596 0.7596 0.7596 0.7596 0.7595 0.7596 0.7596 0.7596 0.7596 0.7596 0.7596 0.7596 0.7596 0.7596 0.7596 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 open 1 1 1 -921.576846860595 -921.576847492722 -0.000000632127 -921.576847526376 -0.000000033654 -921.576847528728 -0.000000002351 -921.576847529682 -0.000000000954 -921.576847529729 -0.000000000048 -921.576847529748 -0.000000000019 -921.576847530 7 0.7595 9.120613351427e+02 -5.590926170856e+03 2.031721088516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572517522 LenY= 1572348981 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. 0.7595 (Enter /usr/local/CompChem/Gaussian/g16/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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C H C H C O O C H H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 -0.01181 -0.01602 0.00120 -0.00020 -0.00641 -0.00086 -0.00134 0.00007 0.00283 0.04165 0.02239 0.06954 0.00009 0.00178 -0.01751 0.00989 0.01071 -0.00726 -0.00087 -0.00684 -0.00069 0.00871 0.00050 0.00036 -0.00066 0.04434 -0.00597 -0.00583 0.00036 0.00009 0.00055 0.00002 0.00003 0.00173 -0.00000 0.00004 0.00000 -0.00000 -0.00001 0.00003 -13.27331 -18.01491 1.35039 -0.22700 -7.20567 -3.85946 -5.98354 0.30246 12.65144 13.45799 7.23335 22.46945 0.39397 7.93811 -19.68015 11.12235 12.03832 -8.15794 -3.87859 -7.69406 -3.06690 9.78891 2.21303 1.62833 -2.94510 63.60067 -26.69116 -26.07298 0.40799 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-3.47 1.366 2.104 -1.238 0.487 0.751 -1.158 0.456 0.702 18 C 13 -0.3584 0.9336 -0.0046 0.0961 0.0418 0.9945 0.9286 0.356 -0.1047 -0.0068 -8.0E-4 0.0076 -3.646 -0.416 4.062 -1.301 -0.149 1.45 -1.216 -0.139 1.355 19 H 1 -0.1892 0.901 0.3904 0.0748 -0.3832 0.9207 0.9791 0.2034 0.0051 -0.0249 0.0109 0.0141 -3.346 1.459 1.887 -1.194 0.521 0.673 -1.116 0.487 0.629 20 C 13 -0.3542 0.8333 0.4244 0.9148 0.2145 0.3423 -0.1942 -0.5095 0.8383 -0.0028 -5.0E-4 0.0033 -1.479 -0.291 1.77 -0.528 -0.104 0.632 -0.493 -0.097 0.59 21 H 1 0.1706 -0.4253 0.8888 0.9636 0.2603 -0.0605 -0.2056 0.8668 0.4543 -0.0256 -0.0212 0.0468 -3.437 -2.84 6.277 -1.226 -1.013 2.24 -1.146 -0.947 2.094 22 C 13 -0.2895 0.9416 0.172 0.0925 -0.1514 0.9841 0.9527 0.3008 -0.0433 -0.0016 -0.0013 0.0029 -0.836 -0.707 1.544 -0.298 -0.252 0.551 -0.279 -0.236 0.515 23 H 1 -0.2362 0.8076 0.5404 -0.0086 -0.5579 0.8299 0.9717 0.1913 0.1387 -0.0012 -5.0E-4 0.0018 -0.658 -0.278 0.937 -0.235 -0.099 0.334 -0.22 -0.093 0.312 24 H 1 0.063 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 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Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 114 C1[X(C15H19BN3O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.99039999999997 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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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_COOMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 11 12 14 15 15 16 16 17 17 18 18 19 20 20 22 26 26 29 29 29 31 31 33 33 34 36 36 36 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 38 12 15 40 16 17 18 19 20 21 22 23 32 22 24 25 27 28 30 31 40 32 33 34 35 36 37 38 39 1.3807 1.3929 1.5049 1.4917 1.3505 1.2929 1.5509 1.0973 1.1011 1.5487 1.0974 1.0994 1.1025 1.4437 1.099 2.8158 1.3766 1.4117 3.3891 1.397 1.399 1.3925 1.0889 1.39 1.0895 1.393 1.092 2.7661 1.395 1.0921 1.0917 1.2039 1.2127 1.0924 1.3327 1.0927 1.0925 1.4863 1.3421 1.2028 1.4172 1.1004 1.0965 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 1 1 2 2 1 1 11 5 12 12 16 15 15 18 15 15 20 16 16 22 16 17 17 22 18 18 20 1 1 27 30 30 31 29 29 32 19 31 31 34 33 34 34 34 37 37 38 6 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 26 26 26 29 29 29 31 31 31 32 33 33 33 34 36 36 36 36 36 36 38 40 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 38 2 5 5 12 11 15 15 40 16 17 17 18 19 19 20 21 21 22 23 23 32 22 24 24 20 25 25 27 28 28 31 40 40 32 33 33 31 34 35 35 36 37 38 39 38 39 39 36 29 101.0113 124.6124 134.3029 110.9962 136.651 112.3526 101.6325 111.8792 110.0651 112.9981 112.2676 107.9526 106.4734 112.4919 109.4335 111.8598 109.2928 107.2611 113.0401 101.7731 113.1461 110.275 107.7493 110.8045 149.9528 109.6449 135.8876 114.4174 103.9548 112.9584 128.7956 118.192 90.8018 120.9884 118.8885 120.0936 119.5817 119.9953 120.4206 119.7001 119.1924 121.1042 120.6386 119.2003 120.157 101.7449 120.5465 119.348 120.1054 119.4303 120.2845 120.2836 122.9009 116.0589 121.0241 121.041 118.1761 120.7829 121.952 124.4427 113.6004 127.1142 113.1138 123.5131 123.3727 115.4756 109.8035 106.3817 111.1183 110.4537 108.9595 110.1092 95.9436 82.0716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 2 4 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 4 9 10 3 2 2 1 1 11 11 5 12 12 17 17 12 12 16 16 15 15 19 19 15 18 15 15 21 21 16 16 23 23 16 17 17 24 24 30 30 40 40 30 31 29 33 29 29 32 32 31 35 33 33 33 34 37 39 1 1 1 1 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 20 20 20 20 29 29 29 29 29 29 31 31 31 31 31 31 33 33 34 34 34 36 36 36 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 38 12 12 15 15 15 15 40 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 20 22 22 22 22 32 22 22 22 22 31 31 31 31 40 40 32 32 33 33 33 33 34 34 36 36 36 38 38 38 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 38 38 38 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 40 40 40 36 1 15 16 17 16 17 29 18 19 18 19 20 21 20 21 22 23 22 23 32 32 22 24 22 24 20 25 20 25 31 18 25 18 25 32 33 32 33 14 14 19 19 34 35 34 35 36 36 37 38 39 6 6 6 2.3753 179.5497 -174.8959 2.2785 -2.8608 174.3815 174.0006 -8.7571 175.7174 -2.8333 -0.5386 -179.0892 12.5817 133.4138 -106.5666 -167.5745 -46.7424 73.2772 178.6708 0.8304 -1.2133 -179.0536 179.5534 -0.6042 -20.3808 -143.247 97.633 -140.4265 96.7073 -22.4127 97.1875 -25.6787 -144.7988 18.952 132.9364 -102.2966 -97.4066 20.842 139.7674 25.8554 144.1039 -96.9706 144.4869 -97.2646 21.6608 169.0711 -13.8515 -70.7179 106.3595 48.4924 -134.4302 -52.4177 -178.132 61.1481 -19.7696 2.2541 -175.3075 -28.8784 153.0976 148.2405 -29.7835 -113.5709 -179.119 0.323 -1.1186 178.3234 178.7701 -0.577 0.7279 -178.6192 0.6703 179.9337 -178.7693 0.4941 -68.3077 111.1296 0.1194 -179.9349 179.4536 -0.6006 0.1689 179.6965 -179.0875 0.4401 72.1357 -0.5666 179.9057 179.488 -0.0396 -0.145 179.0026 179.7717 -1.0807 -57.435 122.646 94.6387 -84.5942 -2.0089 178.2339 177.2019 -2.5553 -173.0141 6.7436 63.3935 -177.0693 -57.2213 -52.8429 66.2701 -173.3437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00021 0.00058 0.00107 0.00138 0.00233 0.00310 0.00382 0.00575 0.00651 0.00902 0.01042 0.01090 0.01348 0.01385 0.01491 0.01562 0.01779 0.01885 0.01921 0.02054 0.02220 0.02306 0.02397 0.02490 0.02605 0.02770 0.02897 0.02983 0.03051 0.03374 0.03506 0.03673 0.03752 0.03919 0.04118 0.04622 0.04921 0.05246 0.05740 0.06238 0.06334 0.06704 0.06939 0.07133 0.07590 0.08177 0.08483 0.09199 0.09288 0.09826 0.09923 0.10650 0.11041 0.11558 0.12194 0.12326 0.13057 0.13726 0.14676 0.15649 0.16795 0.17828 0.19141 0.19620 0.20450 0.20612 0.21490 0.21910 0.22895 0.23427 0.23432 0.23845 0.24307 0.26239 0.26878 0.28072 0.28888 0.30224 0.31713 0.32211 0.32871 0.33053 0.34025 0.34258 0.34270 0.34468 0.34665 0.34704 0.34971 0.35051 0.35771 0.36227 0.36384 0.36396 0.36613 0.36629 0.36893 0.36975 0.37146 0.37944 0.38992 0.41017 0.43024 0.44055 0.46218 0.47024 0.48613 0.49417 0.50254 0.53371 0.61881 0.63986 0.93986 Angle between quadratic step and forces= 77.02 degrees. 1 2 0.00040907 0.00000010 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.60916 2.63216 2.84384 2.81891 2.55211 2.44332 2.93070 2.07355 2.08081 2.92660 2.07374 2.07762 2.08347 2.72814 2.07684 5.32117 2.60149 2.66773 6.40440 2.63995 2.64367 2.63145 2.05763 2.62663 2.05882 2.63236 2.06360 5.22714 2.63623 2.06370 2.06311 2.27505 2.29166 2.06443 2.51849 2.06497 2.06444 2.80875 2.53626 2.27303 2.67810 2.07942 2.07209 2.07702 1.76298 2.17490 2.34403 1.93725 2.38501 1.96092 1.77382 1.95266 1.92100 1.97219 1.95944 1.88413 1.85831 1.96335 1.90998 1.95232 1.90752 1.87206 1.97292 1.77628 1.97477 1.92466 1.88058 1.93390 2.61717 1.91366 2.37169 1.99696 1.81435 1.97150 2.24791 2.06284 1.58479 2.11165 2.07500 2.09603 2.08709 2.09431 2.10174 2.08916 2.08030 2.11367 2.10554 2.08044 2.09714 1.77578 2.10393 2.08302 2.09624 2.08445 2.09936 2.09934 2.14503 2.02561 2.11227 2.11256 2.06256 2.10806 2.12846 2.17194 1.98270 2.21856 1.97421 2.15571 2.15326 2.01543 1.91643 1.85671 1.93938 1.92778 1.90170 1.92177 1.67453 1.43242 0.04146 3.13373 -3.05251 0.03977 -0.04993 3.04353 3.03688 -0.15284 3.06685 -0.04945 -0.00940 -3.12570 0.21959 2.32851 -1.85994 -2.92473 -0.81581 1.27893 3.11839 0.01449 -0.02118 -3.12508 3.13380 -0.01055 -0.35571 -2.50013 1.70402 -2.45091 1.68786 -0.39118 1.69624 -0.44818 -2.52722 0.33077 2.32018 -1.78541 -1.70007 0.36376 2.43940 0.45126 2.51509 -1.69246 2.52177 -1.69759 0.37805 2.95085 -0.24175 -1.23426 1.85632 0.84635 -2.34625 -0.91486 -3.10899 1.06723 -0.34504 0.03934 -3.05969 -0.50402 2.67206 2.58729 -0.51982 -1.98219 -3.12622 0.00564 -0.01952 3.11233 3.12013 -0.01007 0.01270 -3.11749 0.01170 3.14044 -3.12011 0.00862 -1.19219 1.93958 0.00208 -3.14046 3.13206 -0.01048 0.00295 3.13630 -3.12567 0.00768 1.25901 -0.00989 3.13995 3.13266 -0.00069 -0.00253 3.12419 3.13761 -0.01886 -1.00243 2.14058 1.65176 -1.47645 -0.03506 3.11077 3.09276 -0.04460 -3.01967 0.11770 1.10643 -3.09044 -0.99870 -0.92228 1.15663 -3.02542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 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AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,36,31,33,35,34/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HC3OO1CHHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;/rC:-.3711,-1.8869,.1633;-1.5667,-.4318,-1.0356;-2.9236,-.0098,-1.4893;-3.8386,-.8169,-.5319;-2.9825,-1.988,.0104;-3.0643,1.075,-1.4037;-3.0733,-.2893,-2.5438;-4.7522,-1.1726,-1.0248;-3.1444,-2.9308,-.5378;-1.6419,-1.502,-.2153;-.3485,-.0424,-1.2254;.4004,-.913,-.4663;-4.1483,-.1753,.3055;-3.1506,-2.188,1.0779;1.7919,-.6921,-.3763;2.5008,-1.0317,.7785;2.4508,-.0857,-1.4511;3.8697,-.784,.8425;1.9812,-1.4786,1.6246;3.8159,.1631,-1.3702;1.8793,.1936,-2.3356;4.5343,-.1891,-.2274;4.4175,-1.0509,1.7487;4.3243,.6377,-2.2122;5.6067,.0069,-.169;-.0569,-3.1076,.9854;1.068,-3.456,1.2353;-1.0104,-3.7512,1.3692;-1.7038,.6409,2.3278;-1.8696,-.1157,3.0982;-.4723,1.0365,2.0069;.4132,.626,2.4979;-.1588,2.0424,.9586;-1.2492,2.4961,.321;.9577,2.4099,.7035;-.9988,3.3395,-.7901;-.4585,2.7801,-1.5685;-1.9792,3.662,-1.1606;-.3996,4.2131,-.497;-2.5764,1.067,1.8269; 0.4602823 0.2735244 0.2228948 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= 409 409 409 409 409 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -921.576847529753 -921.576847530 1 0.7595 9.120613356073e+02 -5.590926169013e+03 2.031721086207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572517522 LenY= 1572348981 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. 0.7595 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12068 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.73D-14 1.00D-09 XBig12= 2.49D+02 4.46D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.73D-14 1.00D-09 XBig12= 3.30D+01 9.00D-01. 120 vectors produced by pass 2 Test12= 4.73D-14 1.00D-09 XBig12= 1.04D+00 2.35D-01. 120 vectors produced by pass 3 Test12= 4.73D-14 1.00D-09 XBig12= 1.72D-02 1.62D-02. 120 vectors produced by pass 4 Test12= 4.73D-14 1.00D-09 XBig12= 1.79D-04 1.21D-03. 120 vectors produced by pass 5 Test12= 4.73D-14 1.00D-09 XBig12= 1.64D-06 1.08D-04. 120 vectors produced by pass 6 Test12= 4.73D-14 1.00D-09 XBig12= 1.49D-08 1.00D-05. 67 vectors produced by pass 7 Test12= 4.73D-14 1.00D-09 XBig12= 1.38D-10 9.94D-07. 10 vectors produced by pass 8 Test12= 4.73D-14 1.00D-09 XBig12= 1.18D-12 7.47D-08. 3 vectors produced by pass 9 Test12= 4.73D-14 1.00D-09 XBig12= 1.21D-14 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 920 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.165 20.056 174.303 2.708 -41.852 166.368 266.527 23.081 186.935 0.526 -46.053 201.934 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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C H C H C O O C H H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 -0.01181 -0.01602 0.00120 -0.00020 -0.00641 -0.00086 -0.00134 0.00007 0.00283 0.04165 0.02239 0.06954 0.00009 0.00178 -0.01751 0.00989 0.01071 -0.00726 -0.00087 -0.00684 -0.00069 0.00871 0.00050 0.00036 -0.00066 0.04434 -0.00597 -0.00583 0.00036 0.00009 0.00055 0.00002 0.00003 0.00173 -0.00000 0.00004 0.00000 -0.00000 -0.00001 0.00003 -13.27320 -18.01497 1.35040 -0.22700 -7.20566 -3.85947 -5.98355 0.30246 12.65143 13.45797 7.23337 22.46939 0.39397 7.93810 -19.68032 11.12253 12.03848 -8.15811 -3.87864 -7.69422 -3.06695 9.78912 2.21307 1.62836 -2.94516 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0.0661 0.0307 -0.0053 -0.0023 0.0076 -0.708 -0.314 1.021 -0.252 -0.112 0.364 -0.236 -0.105 0.341 5 C 13 0.1332 0.5876 0.7981 0.6798 0.5318 -0.505 0.7212 -0.6099 0.3286 -0.0015 -0.001 0.0025 -0.791 -0.555 1.346 -0.282 -0.198 0.48 -0.264 -0.185 0.449 6 H 1 -0.2593 0.6617 0.7035 0.6799 0.6424 -0.3536 0.686 -0.3866 0.6165 -0.0018 -0.001 0.0028 -0.963 -0.521 1.483 -0.343 -0.186 0.529 -0.321 -0.174 0.495 7 H 1 -0.3116 -0.1279 0.9416 0.1576 0.9702 0.184 0.937 -0.2057 0.2822 -0.0013 -0.0011 0.0024 -0.678 -0.602 1.28 -0.242 -0.215 0.457 -0.226 -0.201 0.427 8 H 1 -0.3293 0.4095 0.8508 -0.1351 0.8714 -0.4717 0.9345 0.2703 0.2316 -0.0038 -0.0028 0.0066 -2.033 -1.508 3.54 -0.725 -0.538 1.263 -0.678 -0.503 1.181 9 H 1 0.48 0.7155 -0.5077 0.8711 -0.3203 0.3723 -0.1038 0.6209 0.777 -0.1636 -0.1572 0.3208 -6.311 -6.061 12.373 -2.252 -2.163 4.415 -2.105 -2.022 4.127 10 N 14 0.6601 -0.5847 0.4716 0.746 0.5838 -0.3204 -0.088 0.5634 0.8215 -0.105 -0.0986 0.2036 -4.05 -3.802 7.852 -1.445 -1.357 2.802 -1.351 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0.2598 -0.1384 -0.0259 0.0102 0.0157 -3.47 1.366 2.104 -1.238 0.487 0.751 -1.158 0.456 0.702 18 C 13 -0.3584 0.9336 -0.0046 0.0961 0.0418 0.9945 0.9286 0.356 -0.1047 -0.0068 -8.0E-4 0.0076 -3.646 -0.416 4.062 -1.301 -0.149 1.45 -1.216 -0.139 1.355 19 H 1 -0.1892 0.901 0.3904 0.0748 -0.3832 0.9207 0.9791 0.2034 0.0051 -0.0249 0.0109 0.0141 -3.346 1.459 1.887 -1.194 0.521 0.673 -1.116 0.487 0.629 20 C 13 -0.3542 0.8333 0.4244 0.9148 0.2145 0.3423 -0.1942 -0.5095 0.8383 -0.0028 -5.0E-4 0.0033 -1.479 -0.291 1.77 -0.528 -0.104 0.632 -0.493 -0.097 0.59 21 H 1 0.1706 -0.4253 0.8888 0.9636 0.2603 -0.0605 -0.2056 0.8668 0.4543 -0.0256 -0.0212 0.0468 -3.437 -2.84 6.277 -1.226 -1.013 2.24 -1.146 -0.947 2.094 22 C 13 -0.2895 0.9416 0.172 0.0925 -0.1513 0.9841 0.9527 0.3008 -0.0433 -0.0016 -0.0013 0.0029 -0.836 -0.707 1.544 -0.298 -0.252 0.551 -0.279 -0.236 0.515 23 H 1 -0.2362 0.8076 0.5404 -0.0086 -0.5579 0.8299 0.9717 0.1913 0.1387 -0.0012 -5.0E-4 0.0018 -0.658 -0.278 0.937 -0.235 -0.099 0.334 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AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,36,31,33,35,34/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HC3OO1CHHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;/rC:-.2825,-.9151,1.6885;-1.5634,-1.1161,-.1289;-2.9465,-1.2646,-.6675;-3.8054,-.912,.5747;-2.8907,-1.1032,1.8097;-3.1281,-.5956,-1.5181;-3.1103,-2.2988,-1.0081;-4.7158,-1.521,.6423;-3.0282,-2.0805,2.3013;-1.5763,-1.0214,1.2183;-.3665,-1.0576,-.6145;.4344,-.9024,.4944;-4.1202,.1397,.5153;-3.0251,-.3229,2.5719;1.8177,-.7031,.2953;2.5672,.0748,1.1812;2.4261,-1.2647,-.8324;3.9262,.2672,.9465;2.0862,.5336,2.0436;3.7818,-1.0575,-1.0586;1.8228,-1.8499,-1.5256;4.5408,-.2966,-.1692;4.5059,.8773,1.6425;4.2505,-1.4977,-1.9413;5.6057,-.138,-.3502;.0995,-.9012,3.144;1.2431,-.8825,3.5198;-.8181,-.9373,3.936;-1.6621,2.2816,.8349;-1.7792,2.5072,1.8974;-.4553,2.234,.2714;.4572,2.4192,.8428;-.2074,1.9141,-1.1587;-1.3299,1.63,-1.8374;.8873,1.9057,-1.6573;-1.14,1.168,-3.1636;-.5967,.2112,-3.1509;-2.1409,1.0347,-3.591;-.569,1.895,-3.7582;-2.5628,2.0967,.2444; Gaussian 16 14-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C15H19BN3O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 264.99039999999997 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,36,31,33,35,34/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HC3OO1CHHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;/rC:-.2825,-.9151,1.6885;-1.5634,-1.1161,-.1289;-2.9465,-1.2646,-.6675;-3.8054,-.912,.5747;-2.8907,-1.1032,1.8097;-3.1281,-.5956,-1.5181;-3.1103,-2.2988,-1.0081;-4.7158,-1.521,.6423;-3.0282,-2.0805,2.3013;-1.5763,-1.0214,1.2183;-.3665,-1.0576,-.6145;.4344,-.9024,.4944;-4.1202,.1397,.5153;-3.0251,-.3229,2.5719;1.8177,-.7031,.2953;2.5672,.0748,1.1812;2.4261,-1.2647,-.8324;3.9262,.2672,.9465;2.0862,.5336,2.0436;3.7818,-1.0575,-1.0586;1.8228,-1.8499,-1.5256;4.5408,-.2966,-.1692;4.5059,.8773,1.6425;4.2505,-1.4977,-1.9413;5.6057,-.138,-.3502;.0995,-.9012,3.1441;1.2431,-.8825,3.5198;-.8181,-.9373,3.936;-1.6621,2.2816,.8349;-1.7792,2.5072,1.8974;-.4553,2.234,.2714;.4572,2.4192,.8427;-.2074,1.9141,-1.1587;-1.3299,1.63,-1.8374;.8873,1.9057,-1.6573;-1.14,1.168,-3.1636;-.5967,.2112,-3.1509;-2.1409,1.0347,-3.591;-.569,1.895,-3.7582;-2.5628,2.0967,.2444; chk=39_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1041 A 917 A 917 1394 1041 76 75 1725.6025551845 40 40 40 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 -0.0356555164 0.000000 2.232493 0.000000 3.573508 1.491703 0.000000 3.694780 2.358660 1.550861 0.000000 2.617783 2.349472 2.483097 1.548691 0.000000 4.299081 2.156179 1.097276 2.222366 3.374696 0.000000 4.145177 2.136516 1.101115 2.216261 3.068807 1.778003 0.000000 4.595156 3.270474 2.216197 1.097378 2.206412 2.836272 2.430276 0.000000 3.045076 2.996950 3.079999 2.224976 1.102523 4.099151 3.317633 2.431704 0.000000 1.380708 1.350520 2.343662 2.322711 1.443668 3.174445 2.990242 3.230725 2.098296 0.000000 2.308934 1.292948 2.588808 3.641597 3.500028 2.942136 3.037033 4.550812 4.078331 2.196306 0.000000 1.392881 2.103655 3.593301 4.240595 3.581459 4.103142 4.095363 5.189295 4.079544 2.140358 1.376650 0.000000 4.149368 2.920458 2.179106 1.099427 2.175384 2.379001 3.047455 1.768890 3.051524 2.883355 4.098758 4.672374 0.000000 2.941585 3.171685 3.374365 2.223589 1.099016 4.100356 4.089910 2.831430 1.778248 2.102161 4.214317 4.076775 2.375473 0.000000 2.529232 3.432557 4.892868 5.633941 4.962144 5.268878 5.341354 6.593611 5.422591 3.531651 2.392555 1.411703 6.001472 5.364734 0.000000 3.059072 4.493992 5.967599 6.476974 5.618819 6.338118 6.531466 7.475157 6.099846 4.286164 3.621232 2.444440 6.720758 5.776306 1.396999 0.000000 3.716666 4.053747 5.375103 6.398093 5.939264 5.636166 5.634818 7.296981 6.343114 4.503705 2.808731 2.420377 6.829494 6.495476 1.398970 2.422521 0.000000 4.434146 5.762443 7.223975 7.829851 7.006669 7.522117 7.740601 8.830279 7.463978 5.657895 4.756002 3.710136 8.058966 7.163148 2.410675 1.392505 2.785993 0.000000 2.799215 4.556369 5.992629 6.241648 5.244370 6.414806 6.658708 7.242349 5.749515 4.063605 3.951342 2.681535 6.403924 5.209424 2.158265 1.088850 3.408910 2.158733 0.000000 4.907642 5.425727 6.742809 7.762339 7.262977 6.940503 7.003094 8.678446 7.662318 5.821858 4.172001 3.693287 8.145626 7.749390 2.411626 2.788154 1.389954 2.407531 3.876848 0.000000 3.954342 3.735761 4.881134 6.080133 5.822296 5.107328 4.980417 6.896430 6.183133 4.446271 2.500245 2.627874 6.591148 6.528655 2.151945 3.403721 1.089479 3.875316 4.299973 2.164146 0.000000 5.205537 6.159072 7.566034 8.401838 7.732628 7.792348 7.953052 9.372356 8.159364 6.314180 4.985897 4.203514 8.698929 8.047148 2.792131 2.420027 2.418484 1.392983 3.407425 1.395032 3.411757 0.000000 5.113038 6.629241 8.090811 8.568458 7.658943 8.392606 8.667070 9.580721 8.120622 6.385709 5.707686 4.589342 8.730595 7.682422 3.396845 2.148318 3.877947 1.092008 2.476643 3.400484 4.967198 2.158992 0.000000 5.836344 6.101814 7.312604 8.459979 8.076042 7.445585 7.462833 9.331097 8.445077 6.645396 4.824033 4.566099 8.876063 8.641936 3.398811 3.880189 2.147669 3.399894 4.968834 1.092064 2.488103 2.160333 4.306800 0.000000 6.279391 7.238867 8.631903 9.488034 8.819586 8.823382 9.003866 10.460857 9.238386 7.404119 6.048374 5.295234 9.768234 9.113872 3.883879 3.409212 3.407633 2.160130 4.309024 2.161965 4.315388 1.091748 2.492149 2.493352 0.000000 1.504895 3.677445 4.892695 4.674405 3.280671 5.678629 5.431068 5.461692 3.447286 2.555691 3.790548 2.670754 5.079386 3.228804 3.332700 3.300677 4.621384 4.564807 2.686319 5.589741 5.067110 5.573827 4.983289 6.591424 6.565783 0.000000 2.383763 4.609153 5.935736 5.844847 4.479043 6.676151 6.438946 6.648032 4.600462 3.642218 4.440075 3.131745 6.232003 4.407918 3.280259 2.852848 4.526310 3.891339 2.212559 5.238032 5.169954 4.982620 4.155323 6.264684 5.879029 1.203903 0.000000 2.310570 4.136551 5.082321 4.497004 2.973971 5.933027 5.617140 5.136276 2.977211 2.822822 4.574461 3.662667 4.875000 2.666335 4.500844 4.480351 5.776683 5.735531 3.765603 6.791122 6.134908 6.780919 6.074337 7.781240 7.763719 1.212692 2.103551 0.000000 3.584856 3.533078 4.059826 3.854902 3.730522 3.995523 5.145271 4.880748 4.800435 3.326226 3.863869 3.827481 3.275949 3.414405 4.616180 4.782995 5.662973 5.941374 4.308876 6.661154 5.898007 6.792020 6.377174 7.546489 7.751093 4.308770 5.065675 4.548688 0.000000 3.741203 4.156982 4.708254 4.188769 3.778710 4.807572 5.771600 5.140556 4.771810 3.599075 4.584013 4.300543 3.604912 3.164949 5.080481 5.032020 6.274043 6.202757 4.342620 7.236706 6.608831 7.216301 6.498023 8.193443 8.159983 4.086711 4.822626 4.116394 1.092450 0.000000 3.457650 3.551210 4.396335 4.605693 4.408492 4.284045 5.406699 5.691156 5.418042 3.570794 3.409907 3.267846 4.228095 4.293454 3.714048 3.824345 4.664942 4.849967 3.534324 5.527757 5.009792 5.617777 5.322960 6.400511 6.538212 4.288271 4.811435 4.859864 1.332729 2.114504 0.000000 3.518594 4.186302 5.237994 5.416520 4.954930 5.245709 6.197767 6.505796 5.875617 4.014191 3.858804 3.339967 5.124061 4.757696 3.449601 3.172219 4.500402 4.083630 2.766085 5.172568 5.069497 5.007532 4.405529 6.122256 5.871008 4.055712 4.322728 4.739298 2.123822 2.474206 1.092454 0.000000 4.014611 3.475808 4.224709 4.892601 5.011620 3.867622 5.118406 5.947215 5.990477 4.017575 3.025308 3.328296 4.610948 5.182778 3.614544 4.068958 4.140761 4.922498 4.173858 4.975308 4.292340 5.330234 5.579976 5.667917 6.217388 5.151093 5.640392 5.870272 2.495200 3.487461 1.486326 2.168587 0.000000 4.472848 3.242529 3.515727 4.290440 4.817437 2.879006 4.392339 5.248000 5.812087 4.053014 3.105862 3.868176 3.942257 5.111618 4.460805 5.168874 4.847246 6.101950 5.285201 5.827346 4.705990 6.399940 6.836043 6.397953 7.310195 5.767509 6.452323 6.339147 2.770565 3.862605 2.361495 3.316570 1.342129 0.000000 4.529918 4.180075 5.072315 5.911226 5.945341 4.732784 5.837800 6.958776 6.847736 4.785994 3.382429 3.566599 5.737012 6.177308 3.388868 3.772468 3.619363 4.324357 4.125133 4.185402 3.872697 4.518090 5.004030 4.793273 5.305520 5.617115 5.890979 6.502026 3.584924 4.484147 2.372800 2.588202 1.202838 2.241471 0.000000 5.349598 3.821778 3.925773 5.040463 5.740890 3.125812 4.532912 5.873853 6.632039 4.917787 3.471272 4.488490 4.844915 6.218708 4.920690 5.815117 4.906027 6.585692 6.158393 5.797230 4.535344 6.586577 7.420138 6.136587 7.424606 6.753123 7.385975 7.412236 4.183415 5.274069 3.661230 4.490835 2.333664 1.417191 2.631159 0.000000 4.978729 3.439329 3.723841 5.043612 5.621239 3.118495 4.148492 5.861385 6.394634 4.644209 2.845421 3.948633 5.085384 6.239618 4.306018 5.366188 4.085425 6.103212 5.855336 5.015828 3.569871 5.961750 7.032519 5.280067 6.814354 6.430315 7.005741 7.182854 4.616135 5.670595 3.977980 4.683555 2.649589 2.067835 2.702705 1.100382 0.000000 5.926929 4.116450 3.805526 4.890082 5.856628 2.815839 4.326997 5.575091 6.723873 5.260664 4.047900 5.203348 4.645352 6.372206 5.813240 6.772083 5.809814 7.615007 7.061720 6.772643 5.319586 7.624066 8.461284 7.070019 8.478656 7.357137 8.104996 7.892671 4.623024 5.693940 4.381511 5.322139 3.229212 2.021705 3.697006 1.096503 1.804559 0.000000 6.135645 4.819487 5.018759 6.093269 6.736594 4.215460 5.622210 6.944725 7.653126 5.855352 4.317639 5.188186 5.827042 7.142931 5.373801 6.127549 5.245415 6.707601 6.524168 5.910582 4.972937 6.617758 7.480486 6.167638 7.339927 7.477095 7.998051 8.202788 4.737220 5.815946 4.045478 4.743103 2.624604 2.083003 2.556337 1.099110 1.790190 1.799741 0.000000 4.044341 3.385271 3.503878 3.271960 3.577403 3.267225 4.603173 4.228710 4.679408 3.412344 3.938382 4.247441 2.515720 3.389062 5.199087 5.593061 6.111209 6.778438 5.224324 7.204169 6.159739 7.507304 7.308026 8.007352 8.489437 4.948076 5.838637 5.087011 1.092735 1.874796 2.112081 3.095538 2.747717 2.464027 3.944033 3.808041 4.353017 4.001942 4.476203 0.000000 C15H19BN3O2(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 0 264.99039999999997 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,36,31,33,35,34/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HC3OO1CHHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;/rC:-.3711,-1.8869,.1633;-1.5667,-.4318,-1.0356;-2.9236,-.0098,-1.4893;-3.8386,-.8169,-.5319;-2.9825,-1.988,.0104;-3.0643,1.075,-1.4037;-3.0733,-.2893,-2.5438;-4.7522,-1.1726,-1.0248;-3.1444,-2.9308,-.5378;-1.6419,-1.502,-.2153;-.3485,-.0424,-1.2254;.4004,-.913,-.4663;-4.1483,-.1753,.3055;-3.1506,-2.188,1.0779;1.7919,-.6921,-.3763;2.5008,-1.0317,.7785;2.4508,-.0857,-1.4511;3.8697,-.784,.8425;1.9812,-1.4786,1.6246;3.8159,.1631,-1.3702;1.8793,.1936,-2.3356;4.5343,-.1891,-.2274;4.4175,-1.0509,1.7487;4.3243,.6377,-2.2122;5.6067,.0069,-.169;-.0569,-3.1076,.9854;1.068,-3.456,1.2353;-1.0104,-3.7512,1.3692;-1.7038,.6409,2.3278;-1.8696,-.1157,3.0982;-.4723,1.0365,2.0069;.4132,.626,2.4979;-.1588,2.0424,.9586;-1.2492,2.4961,.321;.9577,2.4099,.7035;-.9988,3.3395,-.7901;-.4585,2.7801,-1.5685;-1.9792,3.662,-1.1606;-.3996,4.2131,-.497;-2.5764,1.067,1.8269; 0.4602823 0.2735244 0.2228948 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= 1028 1028 1028 1028 1028 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -922.105551509191 -922.220585789198 -0.115034280007 -922.575569175112 -0.354983385914 -922.576453879274 -0.000884704162 -922.576524276441 -0.000070397166 -922.576545443388 -0.000021166948 -922.576546765903 -0.000001322514 -922.576547139381 -0.000000373479 -922.576547241686 -0.000000102305 -922.576547283748 -0.000000042062 -922.576547298730 -0.000000014982 -922.576547300839 -0.000000002109 -922.576547301301 -0.000000000462 -922.576547301407 -0.000000000106 -922.576547301440 -0.000000000033 -922.576547301 15 0.7601 9.177127457509e+02 -5.598532264345e+03 2.032676071625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570674312 LenY= 1569589590 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. 0.7601 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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C H C H C O O C H H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 -0.02335 -0.00832 0.00081 -0.00030 -0.00426 -0.00092 -0.00139 0.00008 0.00278 0.01816 0.00898 0.03307 0.00008 0.00175 -0.01020 0.00362 0.00482 -0.00376 -0.00084 -0.00349 -0.00066 0.00335 0.00050 0.00036 -0.00065 0.01013 -0.00648 -0.00636 0.00034 0.00006 0.00048 -0.00000 0.00002 0.00149 0.00010 0.00001 -0.00000 -0.00000 -0.00001 0.00003 -26.24479 -9.35393 0.90914 -0.33362 -4.78356 -4.12960 -6.23263 0.35495 12.40679 5.86857 2.90077 10.68471 0.35549 7.83362 -11.46795 4.06812 5.42236 -4.22371 -3.74836 -3.92185 -2.93847 3.76995 2.21387 1.59163 -2.88916 14.53704 -28.98212 -28.43023 0.38434 0.26540 0.54047 -0.01715 0.02377 -0.90202 -0.06075 0.00741 -0.00248 -0.01333 -0.03681 0.13455 -9.36479 -3.33771 0.32440 -0.11904 -1.70689 -1.47354 -2.22396 0.12666 4.42705 2.09405 1.03507 3.81257 0.12685 2.79523 -4.09205 1.45161 1.93483 -1.50712 -1.33751 -1.39941 -1.04852 1.34521 0.78996 0.56793 -1.03093 5.18718 -10.34154 -10.14461 0.13714 0.09470 0.19285 -0.00612 0.00848 -0.32186 -0.02168 0.00264 -0.00089 -0.00476 -0.01313 0.04801 -8.75432 -3.12014 0.30326 -0.11128 -1.59562 -1.37749 -2.07898 0.11840 4.13846 1.95755 0.96759 3.56404 0.11858 2.61301 -3.82530 1.35698 1.80870 -1.40888 -1.25032 -1.30819 -0.98017 1.25752 0.73847 0.53091 -0.96372 4.84904 -9.66740 -9.48330 0.12820 0.08853 0.18028 -0.00572 0.00793 -0.30088 -0.02027 0.00247 -0.00083 -0.00445 -0.01228 0.04488 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 -0.098848 0.031675 0.001213 0.003169 0.007414 0.000847 0.000763 0.001941 0.005374 -0.158712 -0.105870 -0.263402 0.002140 0.006284 0.025698 -0.023022 -0.021425 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3.85368 3.85737 3.85840 3.87147 3.87428 3.88278 3.88571 3.88772 3.89735 3.90486 3.91605 3.92093 3.93208 3.93629 3.93837 3.94329 3.94716 3.95366 3.95961 3.96428 3.97264 3.97925 3.98381 3.98957 3.99443 4.01593 4.01735 4.02227 4.03863 4.04888 4.05291 4.05793 4.07460 4.08264 4.08827 4.09221 4.10031 4.10989 4.11495 4.11808 4.12594 4.13194 4.13238 4.13948 4.15292 4.15999 4.16965 4.18115 4.18820 4.19529 4.20697 4.21076 4.22627 4.23115 4.23423 4.23757 4.24672 4.25742 4.25930 4.27161 4.27752 4.27961 4.29092 4.29538 4.30188 4.31509 4.31881 4.31983 4.33289 4.33757 4.34717 4.35117 4.35155 4.35948 4.36210 4.36863 4.37589 4.38704 4.39724 4.39855 4.40500 4.42186 4.42632 4.43470 4.44069 4.45014 4.45749 4.48311 4.48728 4.49517 4.50191 4.50824 4.51710 4.52338 4.54639 4.55769 4.57202 4.57895 4.58086 4.59622 4.60583 4.62036 4.62636 4.63046 4.65168 4.66101 4.67780 4.70014 4.70438 4.72067 4.72307 4.72653 4.74356 4.74941 4.75078 4.76260 4.76637 4.78368 4.79252 4.79454 4.79765 4.80179 4.81530 4.81903 4.83619 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-10-14T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-922.5765473 S2=0.760122 S2-1=0. 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