Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 75 76 374 (5D, 7F) def2SVP 105 105 C1[X(C12H16B2N3O4)] C1[X(C12H16B2N3O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 271.76809999999995 0 2 AuxInfo=1/0/N:10,6,8,4,5,32,34,36,3,2,1,14;24,28,16,19,18,22,23,20,21/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:37nN2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s16;s16;s19;s18;s19;s18;s20;s24;s24;s24;s21;s28;s28;s28;s2;s32;s1;s34;s32s34;s36;/rC:-1.5532,-2.0238,-.6352;-1.007,.1587,.6118;-.5573,-.9337,-.3277;1.0846,-2.8737,-.0909;1.5733,-.9314,1.0958;2.2575,-3.4743,.3364;.3531,-3.3635,-.7357;2.7647,-1.4723,1.5598;1.2427,.0737,1.3604;3.1145,-2.7626,1.1754;2.4893,-4.4893,.0129;3.4029,-.8641,2.2;4.0455,-3.2134,1.5259;.7619,-1.6259,.2864;-.2049,-.4157,-1.3854;2.1474,1.5637,-1.2758;1.8142,1.4122,-2.2972;1.4207,2.2477,-.2963;3.3611,1.1166,-.7519;4.1936,.4244,-1.5205;.2605,2.7963,-.5907;3.682,1.3455,.4524;1.8744,2.3539,.8882;5.4179,-.0063,-.9487;5.2405,-.7255,-.1352;5.974,-.4924,-1.7577;5.9933,.8439,-.555;-.4669,3.4192,.4623;-1.4349,3.699,.0333;-.6098,2.7137,1.2918;.0601,4.3153,.8202;-2.2523,.373,.7103;-2.6387,1.1947,1.3381;-2.7862,-1.7605,-.5062;-3.558,-2.5042,-.7681;-3.2673,-.4625,.0254;-4.3893,-.1157,-.0897; /usr/local/CompChem/Gaussian/g16/g16 Output=10_p_2COOMe.log chk=10_p_2COOMe.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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 3 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 9 10 16 16 16 18 18 19 19 20 21 24 24 24 28 28 28 30 32 32 34 34 36 3 34 3 32 14 15 6 7 14 8 9 14 10 11 10 12 23 13 17 18 19 21 23 20 22 24 28 25 26 27 29 30 31 33 33 36 35 36 37 1.5082 1.2674 1.5093 1.2675 1.6114 1.2293 1.3853 1.0912 1.3429 1.3882 1.0907 1.3401 1.3947 1.0902 1.391 1.0895 2.4127 1.0921 1.085 1.3983 1.3956 1.3167 1.2728 1.3277 1.2672 1.4182 1.4233 1.1003 1.0954 1.0995 1.0951 1.0983 1.0995 2.535 1.1039 1.4823 1.1034 1.4828 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 5 6 6 8 3 3 4 17 17 18 16 16 21 16 16 20 19 18 9 20 20 20 25 25 26 21 21 21 29 29 30 28 2 2 33 30 1 1 35 32 32 34 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 10 10 10 14 14 14 16 16 16 18 18 18 19 19 19 20 21 23 24 24 24 24 24 24 28 28 28 28 28 28 30 32 32 32 33 34 34 34 36 36 36 34 32 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 23 8 13 13 4 5 5 18 19 19 21 23 23 20 22 22 24 28 18 25 26 27 26 27 27 29 30 31 30 31 31 33 33 36 36 32 35 36 36 34 37 37 118.1319 117.6133 116.9519 107.9244 108.5643 108.5215 108.4241 105.9165 123.7248 121.3098 114.9604 122.5566 121.3023 116.1409 118.9868 119.4826 121.5306 119.007 118.7874 122.1972 138.0802 119.0143 120.4182 120.5675 119.2631 120.2141 120.3791 124.6222 125.1487 110.2275 120.3383 120.494 119.1667 119.6731 121.2742 119.0483 117.7901 117.8582 90.5681 110.943 105.9834 111.1795 109.7445 108.9665 109.9907 105.8893 110.126 110.6412 110.1841 110.0589 109.8763 120.1861 120.928 122.7894 116.2724 98.9452 121.0891 122.2758 116.6232 115.9019 122.0343 122.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 3 3 32 32 32 3 3 1 1 2 2 15 15 7 7 14 14 6 6 7 7 9 9 14 14 8 14 8 8 9 9 4 4 11 11 5 5 12 12 5 17 17 19 19 17 17 18 18 16 23 16 21 16 22 19 19 19 18 18 18 21 29 31 28 2 36 2 2 33 33 1 1 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 16 16 16 16 16 16 16 16 18 18 18 18 19 19 20 20 20 21 21 21 28 28 28 30 32 32 32 32 32 32 34 34 34 34 3 3 3 34 34 3 3 3 32 32 14 14 14 14 14 14 6 6 6 6 14 14 14 14 8 8 8 8 9 9 14 14 14 14 10 10 10 10 10 10 10 10 23 18 18 18 18 19 19 19 19 21 21 23 23 20 20 24 24 24 28 28 28 30 30 30 33 33 33 36 36 36 36 36 36 36 36 2 14 15 35 36 1 14 15 33 36 4 5 4 5 4 5 10 11 10 11 3 5 3 5 10 12 10 12 23 23 3 4 3 4 8 13 8 13 6 13 6 13 18 21 23 21 23 20 22 20 22 28 28 9 9 24 24 25 26 27 29 30 31 33 33 33 32 30 30 34 37 34 37 32 37 32 37 24.1474 146.7641 -98.8626 176.7844 -4.512 -24.1319 -146.4396 98.9502 -176.5974 4.6104 29.7531 -154.5871 157.3967 -26.9435 -86.363 89.2968 -179.1209 0.7633 0.0281 179.9123 175.4017 -0.2507 -5.3789 178.9686 -179.9975 -1.0301 -0.1748 178.7926 70.1244 -109.7068 -175.2857 0.3253 4.5478 -179.8412 0.1176 -179.9729 -179.7641 0.1454 -0.047 -179.9564 -178.9775 1.1131 72.3975 -1.9179 178.4462 177.6318 -2.004 -1.41 179.3569 179.0431 -0.1899 176.7921 -3.5673 -76.982 103.3779 179.784 -0.9658 64.5543 -176.3747 -56.8791 -173.5483 -54.4447 67.2225 -89.1045 27.3431 148.7745 84.9571 25.2469 -155.8853 14.7753 -165.2247 -164.0693 15.9307 -14.8111 165.1889 163.9471 -16.0529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 395 A 374 A 637 395 1675.0605477235 37 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 45 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00127 0.00230 0.00275 0.00394 0.00653 0.00962 0.01182 0.01502 0.01685 0.01732 0.02017 0.02145 0.02178 0.02188 0.02227 0.02251 0.02292 0.02305 0.02311 0.02385 0.02488 0.02565 0.02718 0.02802 0.02837 0.04087 0.04642 0.05425 0.05842 0.06329 0.07499 0.08076 0.08389 0.08637 0.09861 0.10168 0.10627 0.11424 0.12060 0.13898 0.14112 0.15642 0.15912 0.15980 0.15997 0.16005 0.16010 0.16027 0.16039 0.16093 0.16284 0.17931 0.20240 0.21526 0.21923 0.22201 0.22588 0.22635 0.22979 0.23116 0.23850 0.24501 0.24679 0.24987 0.25366 0.25834 0.26529 0.27099 0.28943 0.30640 0.32213 0.33072 0.33564 0.33727 0.33759 0.33775 0.34036 0.34159 0.34196 0.34321 0.34573 0.34788 0.34877 0.35006 0.35414 0.36495 0.40748 0.42223 0.42955 0.43252 0.44097 0.44529 0.46753 0.46852 0.48310 0.54567 0.55275 0.60532 0.62211 0.70528 0.73893 0.76409 0.77016 1.02430 -3.54660267e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.84536 2.42640 2.84806 2.42647 3.05833 2.32880 2.61653 2.06188 2.53624 2.62318 2.06113 2.53024 2.63433 2.05993 2.62697 2.05802 5.52006 2.06360 2.05062 2.64468 2.63759 2.48660 2.40351 2.51359 2.39039 2.67962 2.69780 2.07905 2.07026 2.07812 2.06913 2.08014 2.07702 6.32847 2.09416 2.97324 2.09420 2.96504 2.28676 2.06950 2.06426 2.11115 1.86165 1.87231 1.88510 1.87513 1.84178 2.16204 2.11716 2.00369 2.15634 2.11843 2.00839 2.07604 2.08677 2.12037 2.07484 2.08200 2.12597 1.62971 2.07888 2.10037 2.10393 2.06511 2.11634 2.10097 2.17532 2.18688 1.92052 2.09737 2.10391 2.08189 2.08897 2.11810 2.07603 2.05061 2.06634 1.64137 1.94048 1.85086 1.93902 1.91911 1.89583 1.91843 1.84084 1.91894 1.93128 1.91434 1.92318 1.93316 2.63353 2.04819 2.12154 2.11307 1.25717 2.04925 2.11882 2.11467 2.00680 2.13339 2.14238 0.37402 2.53426 -1.78216 3.08827 -0.08496 -0.37646 -2.52561 1.77839 -3.08007 0.09087 0.66525 -2.51842 2.95948 -0.22419 -1.32240 1.77712 -3.10465 0.03350 0.00938 -3.13565 3.09663 -0.00327 -0.07017 3.11312 -3.12540 -0.01251 0.00800 3.12090 1.32770 -1.80618 -3.10424 -0.00558 0.02982 3.12848 -0.00668 3.13743 3.13842 -0.00066 -0.00169 3.13737 -3.11383 0.02523 0.97055 -0.02310 3.12379 3.08720 -0.04910 -0.04543 3.11054 3.12771 0.00049 3.02513 -0.12170 -1.67626 1.47058 3.09875 -0.05687 1.06627 -3.13134 -1.04739 3.07271 -1.14782 0.99320 -2.15363 -0.13696 1.98965 1.62541 0.56557 -2.60522 0.17329 -3.00486 -2.93786 0.16716 -0.17655 3.00182 2.93222 -0.17260 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 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 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 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-0.00001 -0.00003 0.00008 0.00006 0.00003 0.00007 -0.00006 -0.00002 0.00023 0.00025 -0.00044 -0.00045 0.00014 0.00010 -0.00015 -0.00015 -0.00015 0.00005 0.00001 0.00004 0.00129 0.00129 0.00127 -0.00142 -0.00029 -0.00028 0.00031 0.00041 0.00030 0.00039 -0.00036 -0.00046 -0.00029 -0.00038 2.84538 2.42639 2.84805 2.42645 3.05832 2.32878 2.61656 2.06188 2.53621 2.62315 2.06114 2.53027 2.63431 2.05993 2.62700 2.05802 5.52087 2.06359 2.05062 2.64468 2.63759 2.48659 2.40351 2.51358 2.39039 2.67963 2.69777 2.07905 2.07026 2.07812 2.06913 2.08013 2.07702 6.32970 2.09415 2.97325 2.09420 2.96505 2.28674 2.06951 2.06426 2.11110 1.86161 1.87237 1.88508 1.87517 1.84180 2.16199 2.11717 2.00373 2.15637 2.11843 2.00836 2.07604 2.08675 2.12039 2.07485 2.08201 2.12596 1.62931 2.07888 2.10039 2.10392 2.06512 2.11633 2.10096 2.17532 2.18688 1.92052 2.09736 2.10392 2.08189 2.08897 2.11810 2.07603 2.05061 2.06637 1.64106 1.94048 1.85085 1.93901 1.91912 1.89584 1.91844 1.84085 1.91897 1.93128 1.91429 1.92319 1.93317 2.63300 2.04818 2.12153 2.11310 1.25727 2.04927 2.11879 2.11468 2.00677 2.13339 2.14241 0.37416 2.53430 -1.78208 3.08834 -0.08482 -0.37665 -2.52570 1.77827 -3.08010 0.09082 0.66536 -2.51826 2.95948 -0.22414 -1.32235 1.77721 -3.10468 0.03348 0.00935 -3.13568 3.09673 -0.00321 -0.07008 3.11316 -3.12550 -0.01257 0.00797 3.12089 1.32752 -1.80641 -3.10431 -0.00560 0.02980 3.12851 -0.00670 3.13743 3.13839 -0.00066 -0.00164 3.13741 -3.11381 0.02524 0.97075 -0.02311 3.12376 3.08728 -0.04904 -0.04540 3.11061 3.12765 0.00047 3.02535 -0.12145 -1.67670 1.47013 3.09889 -0.05677 1.06613 -3.13149 -1.04754 3.07276 -1.14781 0.99324 -2.15233 -0.13567 1.99092 1.62399 0.56528 -2.60550 0.17360 -3.00446 -2.93757 0.16755 -0.17691 3.00136 2.93193 -0.17298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001419 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.764132e-08 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 9 10 16 16 16 18 18 19 19 20 21 24 24 24 28 28 28 30 32 32 34 34 36 3 34 3 32 14 15 6 7 14 8 9 14 10 11 10 12 23 13 17 18 19 21 23 20 22 24 28 25 26 27 29 30 31 33 33 36 35 36 37 1.5057 1.284 1.5071 1.284 1.6184 1.2323 1.3846 1.0911 1.3421 1.3881 1.0907 1.3389 1.394 1.0901 1.3901 1.0891 2.9211 1.092 1.0851 1.3995 1.3957 1.3159 1.2719 1.3301 1.2649 1.418 1.4276 1.1002 1.0955 1.0997 1.0949 1.1008 1.0991 3.3489 1.1082 1.5734 1.1082 1.569 1.2101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 5 6 6 8 3 3 4 17 17 18 16 16 21 16 16 20 19 18 9 20 20 20 25 25 26 21 21 21 29 29 30 28 2 2 33 30 1 1 35 32 32 34 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 10 10 10 14 14 14 16 16 16 18 18 18 19 19 19 20 21 23 24 24 24 24 24 24 28 28 28 28 28 28 30 32 32 32 33 34 34 34 36 36 36 34 32 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 23 8 13 13 4 5 5 18 19 19 21 23 23 20 22 22 24 28 18 25 26 27 26 27 27 29 30 31 30 31 31 33 33 36 36 32 35 36 36 34 37 37 118.5737 118.2735 120.9598 106.6644 107.2754 108.0082 107.4371 105.526 123.8757 121.3043 114.803 123.5494 121.3769 115.0722 118.9482 119.563 121.4885 118.8798 119.2896 121.8094 93.3757 119.1111 120.3422 120.5465 118.3219 121.2573 120.3766 124.6368 125.299 110.0376 120.1703 120.5454 119.2836 119.6891 121.3584 118.9475 117.4916 118.3926 94.0435 111.1813 106.0467 111.0975 109.957 108.6233 109.9181 105.4723 109.9474 110.6542 109.6836 110.1904 110.7619 150.8904 117.3529 121.5551 121.0702 72.0304 117.4137 121.3993 121.1616 114.9814 122.2342 122.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 3 3 32 32 32 3 3 1 1 2 2 15 15 7 7 14 14 6 6 7 7 9 9 14 14 8 14 8 8 9 9 4 4 11 11 5 5 12 12 5 17 17 19 19 17 17 18 18 16 23 16 21 16 22 19 19 19 18 18 18 21 29 31 28 2 36 2 2 33 33 1 1 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 16 16 16 16 16 16 16 16 18 18 18 18 19 19 20 20 20 21 21 21 28 28 28 30 32 32 32 32 32 32 34 34 34 3 3 3 34 34 3 3 3 32 32 14 14 14 14 14 14 6 6 6 6 14 14 14 14 8 8 8 8 9 9 14 14 14 14 10 10 10 10 10 10 10 10 23 18 18 18 18 19 19 19 19 21 21 23 23 20 20 24 24 24 28 28 28 30 30 30 33 33 33 36 36 36 36 36 36 36 2 14 15 35 36 1 14 15 33 36 4 5 4 5 4 5 10 11 10 11 3 5 3 5 10 12 10 12 23 23 3 4 3 4 8 13 8 13 6 13 6 13 18 21 23 21 23 20 22 20 22 28 28 9 9 24 24 25 26 27 29 30 31 33 33 33 32 30 30 34 37 34 37 32 37 32 21.4298 145.2023 -102.1103 176.9449 -4.8678 -21.5694 -144.7071 101.8943 -176.4751 5.2065 38.1161 -144.2948 169.5656 -12.8453 -75.7678 101.8213 -177.8836 1.9197 0.5375 -179.6593 177.4236 -0.1875 -4.0205 178.3684 -179.0725 -0.7168 0.4585 178.8142 76.0714 -103.4865 -177.8598 -0.3198 1.7087 179.2487 -0.3827 179.7617 179.818 -0.0376 -0.0971 179.7582 -178.4095 1.4458 55.6083 -1.3237 178.9799 176.8834 -2.8131 -2.603 178.2208 179.2045 0.0283 173.3269 -6.9727 -96.0428 84.2581 177.5456 -3.2583 61.0929 -179.4126 -60.011 176.0535 -65.7655 56.906 -123.3936 -7.8473 113.9984 93.1293 32.4047 -149.2682 9.929 -172.1661 -168.3272 9.5777 -10.1157 171.9914 168.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0281984848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.76809999999995 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0.000000 2.621711 0.000000 1.505701 1.507126 0.000000 2.830979 3.766318 2.545874 0.000000 3.688745 2.808697 2.580846 2.326265 0.000000 4.178274 4.901578 3.847329 1.384610 2.738766 0.000000 2.378144 4.037964 2.605433 1.091101 3.276850 2.189020 0.000000 4.820832 4.189715 3.874778 2.740526 1.388128 2.400284 3.828351 0.000000 3.953806 2.289494 2.670586 3.279306 1.090706 3.826758 4.107963 2.188612 0.000000 5.019443 5.073430 4.375117 2.393522 2.392351 1.394028 3.410706 1.390133 3.407134 0.000000 4.780571 5.866075 4.688526 2.143531 3.828186 1.090067 2.531143 3.400751 4.915063 2.172326 0.000000 5.766482 4.764087 4.723267 3.828584 2.142921 3.402277 4.915203 1.089056 2.524062 2.171286 4.325869 0.000000 6.073049 6.132615 5.466988 3.388589 3.389581 2.161898 4.331535 2.160555 4.329899 1.092008 2.515075 2.519322 0.000000 2.506779 2.529579 1.618397 1.342120 1.338946 2.376874 2.054363 2.378051 2.054296 2.757682 3.354359 3.351763 3.849688 0.000000 2.210857 2.214324 1.232350 2.966172 3.203494 4.226747 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6.172544 3.791412 2.760300 2.353954 2.688849 1.315851 3.526938 4.686216 0.000000 6.767981 5.694464 5.491278 4.746286 3.600192 4.400736 5.658876 3.090922 3.857257 3.575302 5.123231 2.905503 3.792527 4.401922 5.339382 2.320715 3.324381 2.544372 1.264938 2.235633 3.856132 0.000000 5.841118 4.229315 4.378801 4.695631 3.177675 4.959733 5.464598 3.512525 2.921090 4.436233 5.879351 3.510017 5.075271 3.869475 4.102029 2.320687 3.323022 1.271885 2.534038 3.860713 2.233023 2.113403 0.000000 8.034285 7.668283 7.074037 5.428123 5.183821 4.512391 6.242947 4.211376 5.839191 3.795504 4.711451 4.166897 3.376439 5.710773 6.931382 3.641578 4.103312 4.631073 2.349745 1.417992 5.875041 2.602197 4.631023 0.000000 7.814118 7.373368 6.868101 5.173788 4.714642 4.160731 6.094633 3.557234 5.376656 3.183473 4.451891 3.372066 2.611421 5.397222 6.916412 4.008060 4.600374 4.818755 2.678992 2.085299 6.099929 2.591302 4.626012 1.100186 0.000000 8.568388 8.476664 7.744542 5.863635 5.972452 4.827016 6.579768 4.967545 6.726577 4.286214 4.777045 5.020172 3.721579 6.355833 7.585239 4.374152 4.614957 5.512135 3.230579 2.017352 6.695094 3.671957 5.645597 1.095533 1.798157 0.000000 8.777489 8.149972 7.698725 6.299964 5.780530 5.487378 7.133688 4.868251 6.280587 4.689877 5.767745 4.645327 4.310273 6.422472 7.489333 3.978018 4.544930 4.799480 2.670045 2.083898 6.053612 2.618869 4.648385 1.099695 1.786748 1.797327 0.000000 5.153316 3.371977 3.781127 5.321664 4.229510 6.167160 5.681546 5.231002 3.694136 6.129921 7.073309 5.532009 7.023176 4.306214 3.139683 3.652271 4.104191 2.357128 4.638004 5.893731 1.427612 4.651593 2.624843 6.961127 7.057847 7.865904 7.059652 0.000000 5.259409 3.716911 4.071254 5.858621 5.057354 6.836496 6.034101 6.149709 4.553802 6.967709 7.684108 6.537951 7.902555 4.906747 3.265173 4.371244 4.601652 3.223620 5.504791 6.698273 2.017662 5.651683 3.683421 7.851237 8.012673 8.701721 7.969707 1.094934 0.000000 4.520484 2.399144 3.109875 4.881650 3.564430 5.789760 5.292771 4.702317 2.871277 5.715505 6.767759 5.009182 6.661910 3.704965 2.805352 3.981120 4.507375 2.706769 4.839771 6.096230 2.078936 4.742372 2.738513 7.095895 7.027165 8.021319 7.287207 1.100760 1.795127 0.000000 6.182154 4.204944 4.762354 6.145119 4.793858 6.846234 6.612137 5.632169 4.166518 6.620561 7.772649 5.735229 7.420109 5.111773 4.203301 4.013390 4.616651 2.656331 4.793021 6.092155 2.086397 4.590587 2.536398 7.025612 7.135874 7.989479 6.956475 1.099111 1.799346 1.810379 0.000000 2.929493 1.284033 2.398646 4.782868 3.997507 5.979971 4.878966 5.353849 3.427609 6.221132 6.893605 5.890246 7.277431 3.651121 3.063099 6.159751 6.453218 5.287921 6.952075 7.983418 4.757628 6.951201 5.391679 8.949182 8.632828 9.750842 9.428453 4.148530 4.242399 3.186409 4.949998 0.000000 4.032945 2.045580 3.409417 5.730197 4.600243 6.847264 5.923191 5.904186 3.822093 6.922027 7.811983 6.270310 7.939580 4.513707 3.990351 6.780685 7.185086 5.752581 7.508173 8.621679 5.218721 7.347012 5.660895 9.516554 9.163825 10.385429 9.904638 4.343741 4.439515 3.348882 4.957399 1.108180 0.000000 1.283998 2.934368 2.401073 4.079972 4.665166 5.396619 3.612669 5.865977 4.717701 6.176451 5.986759 6.734911 7.226221 3.636379 3.064663 6.609532 6.524804 6.240566 7.487618 8.195358 5.741710 7.864808 6.745175 9.268514 9.016231 9.831933 9.982162 5.709112 5.659808 5.001655 6.730211 2.650001 3.667741 0.000000 2.046224 4.037304 3.411217 4.685652 5.585276 5.939749 4.041968 6.694061 5.733528 6.847651 6.374650 7.604166 7.853108 4.489894 3.992752 7.480450 7.295823 7.225061 8.354596 8.958573 6.725215 8.803542 7.786280 10.031413 9.781854 10.514357 10.805155 6.757490 6.646162 6.090809 7.796719 3.668516 4.613996 1.108204 0.000000 2.491937 2.497740 2.823934 5.058850 4.947422 6.358315 4.831676 6.268058 4.642877 6.883921 7.110588 6.963210 7.952844 4.237917 3.458490 7.024655 7.107978 6.349745 7.910584 8.808847 5.728460 8.092647 6.664070 9.849571 9.562643 10.542809 10.439929 5.306126 5.193783 4.486726 6.227506 1.573370 2.345897 1.569030 2.342963 0.000000 3.579559 3.580583 4.023401 6.241025 6.118626 7.538929 5.953114 7.435222 5.744680 8.070631 8.262110 8.090080 9.131877 5.445736 4.558363 8.168774 8.233958 7.436173 9.085301 10.004880 6.722795 9.242619 7.725821 11.051313 10.760549 11.751192 11.624779 6.163061 5.917013 5.373276 7.036248 2.443537 2.796570 2.445494 2.803080 1.210099 0.000000 C12H16B2N3O4(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 0 271.76809999999995 AuxInfo=1/0/N:10,6,8,4,5,32,34,36,3,2,1,14;24,28,16,19,18,22,23,20,21/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:37nN2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s16;s16;s19;s18;s19;s18;s20;s24;s24;s24;s21;s28;s28;s28;s2;s32;s1;s34;s32s34;s36;/rC:-3.1739,-1.3202,-.9547;-2.7057,.5643,.8067;-2.2573,-.289,-.3518;-.4496,-2.0473,-.7015;-.2388,-.7204,1.1975;.7253,-2.7186,-.4082;-1.082,-2.2752,-1.5609;.9404,-1.3582,1.5576;-.6838,.0931,1.7719;1.4312,-2.3719,.7428;1.0763,-3.5054,-1.0761;1.4692,-1.0346,2.4529;2.3585,-2.8892,.998;-.9104,-1.0685,.0928;-1.9143,.471,-1.2592;1.7979,.9567,-1.1556;1.6367,.7074,-2.1993;1.0014,1.8385,-.4162;2.8461,.4821,-.3655;3.7152,-.3858,-.8761;-.0119,2.4527,-.9885;2.9816,.8484,.8376;1.2503,2.0601,.8112;4.7921,-.7965,-.0501;4.4274,-1.302,.8565;5.3874,-1.4918,-.6521;5.4098,.0621,.251;-.8853,3.2297,-.1691;-1.5958,3.6959,-.8596;-1.4249,2.5743,.5315;-.3224,4.0015,.3744;-3.9663,.7106,1.0023;-4.2792,1.3888,1.821;-4.4393,-1.197,-.7753;-5.0993,-1.9368,-1.2705;-5.0288,-.0702,.1438;-6.2145,.1587,.2202; 0.5355917 0.2230184 0.1800171 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= 394 394 394 394 394 MxSgAt= 37 MxSgA2= 37. 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= 392 392 392 392 392 MxSgAt= 37 MxSgA2= 37. 1 0.7565 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 N N B C C C H C H C H H H N H C H C C O O O O C H H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 1 13 1 11 1 -0.00000 0.00048 -0.00009 -0.00006 -0.00098 0.00001 0.00000 -0.00026 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00012 -0.00001 -0.00559 -0.00139 -0.02855 -0.02635 0.02564 0.02325 0.30455 0.31468 0.00208 0.00001 -0.00005 0.00019 0.00257 -0.00004 0.00021 0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00119 0.15529 -0.12376 -0.06962 -1.09666 0.00922 0.00654 -0.29404 0.05877 -0.02802 -0.00037 -0.05203 0.00501 -0.03753 -0.04271 -6.28814 -6.20472 -32.10045 -29.62582 -15.54404 -14.09118 -184.61785 -190.75914 2.33709 0.02908 -0.20249 0.86547 2.88682 -0.20038 0.94442 0.14528 -0.03114 0.10046 -0.01127 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NGot= 1572864000 LenX= 1572542128 LenY= 1572385662 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. 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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)|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) 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Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 105 C1[X(C12H16B2N3O4)] 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 0 271.76809999999995 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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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_p_2COOMe.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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 9 10 16 16 16 18 18 19 19 20 21 24 24 24 28 28 28 30 32 32 34 34 36 3 34 3 32 14 15 6 7 14 8 9 14 10 11 10 12 23 13 17 18 19 21 23 20 22 24 28 25 26 27 29 30 31 33 33 36 35 36 37 1.5057 1.284 1.5071 1.284 1.6184 1.2323 1.3846 1.0911 1.3421 1.3881 1.0907 1.3389 1.394 1.0901 1.3901 1.0891 2.9211 1.092 1.0851 1.3995 1.3957 1.3159 1.2719 1.3301 1.2649 1.418 1.4276 1.1002 1.0955 1.0997 1.0949 1.1008 1.0991 3.3489 1.1082 1.5734 1.1082 1.569 1.2101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 5 6 6 8 3 3 4 17 17 18 16 16 21 16 16 20 19 18 9 20 20 20 25 25 26 21 21 21 29 29 30 28 2 2 33 30 1 1 35 32 32 34 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 10 10 10 14 14 14 16 16 16 18 18 18 19 19 19 20 21 23 24 24 24 24 24 24 28 28 28 28 28 28 30 32 32 32 33 34 34 34 36 36 36 34 32 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 23 8 13 13 4 5 5 18 19 19 21 23 23 20 22 22 24 28 18 25 26 27 26 27 27 29 30 31 30 31 31 33 33 36 36 32 35 36 36 34 37 37 118.5737 118.2735 120.9598 106.6644 107.2754 108.0082 107.4371 105.526 123.8757 121.3043 114.803 123.5494 121.3769 115.0722 118.9482 119.563 121.4885 118.8798 119.2896 121.8094 93.3757 119.1111 120.3422 120.5465 118.3219 121.2573 120.3766 124.6368 125.299 110.0376 120.1703 120.5454 119.2836 119.6891 121.3584 118.9475 117.4916 118.3926 94.0435 111.1813 106.0467 111.0975 109.957 108.6233 109.9181 105.4723 109.9474 110.6542 109.6836 110.1904 110.7619 150.8904 117.3529 121.5551 121.0702 72.0304 117.4137 121.3993 121.1616 114.9814 122.2342 122.7494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 34 34 3 3 32 32 32 3 3 1 1 2 2 15 15 7 7 14 14 6 6 7 7 9 9 14 14 8 14 8 8 9 9 4 4 11 11 5 5 12 12 5 17 17 19 19 17 17 18 18 16 23 16 21 16 22 19 19 19 18 18 18 21 29 31 28 2 36 2 2 33 33 1 1 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 16 16 16 16 16 16 16 16 18 18 18 18 19 19 20 20 20 21 21 21 28 28 28 30 32 32 32 32 32 32 34 34 34 34 3 3 3 34 34 3 3 3 32 32 14 14 14 14 14 14 6 6 6 6 14 14 14 14 8 8 8 8 9 9 14 14 14 14 10 10 10 10 10 10 10 10 23 18 18 18 18 19 19 19 19 21 21 23 23 20 20 24 24 24 28 28 28 30 30 30 33 33 33 36 36 36 36 36 36 36 36 2 14 15 35 36 1 14 15 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00101 0.00180 0.00196 0.00256 0.00292 0.00496 0.00651 0.00954 0.01123 0.01194 0.01475 0.01506 0.01639 0.01697 0.01789 0.01973 0.02222 0.02282 0.02470 0.02526 0.02828 0.02889 0.02985 0.03075 0.03212 0.03299 0.04361 0.05048 0.05190 0.05518 0.06372 0.06731 0.06895 0.07274 0.08000 0.08332 0.08484 0.08566 0.09423 0.09736 0.10277 0.10790 0.11410 0.11896 0.12068 0.12343 0.12502 0.13353 0.14387 0.14718 0.15438 0.15507 0.16367 0.17339 0.17835 0.18636 0.18879 0.19172 0.19680 0.20544 0.20860 0.21665 0.22052 0.22236 0.23171 0.24079 0.24413 0.24875 0.25620 0.26075 0.27575 0.28584 0.29002 0.29887 0.31895 0.32219 0.33938 0.34360 0.34433 0.34604 0.35418 0.35633 0.36549 0.36622 0.37050 0.37156 0.37175 0.37400 0.38253 0.38628 0.41035 0.42639 0.44689 0.45607 0.51252 0.51928 0.52502 0.53581 0.57094 0.62185 0.66209 0.68494 0.71674 1.07263 Angle between quadratic step and forces= 71.64 degrees. 1 2 3 0.00106812 0.00000191 0.00000000 0.00000102 0.00000017 0.00000017 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 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 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 2.84536 2.42640 2.84806 2.42647 3.05833 2.32880 2.61653 2.06188 2.53624 2.62318 2.06113 2.53024 2.63433 2.05993 2.62697 2.05802 5.52006 2.06360 2.05062 2.64468 2.63759 2.48660 2.40351 2.51359 2.39039 2.67962 2.69780 2.07905 2.07026 2.07812 2.06913 2.08014 2.07702 6.32847 2.09416 2.97324 2.09420 2.96504 2.28676 2.06950 2.06426 2.11115 1.86165 1.87231 1.88510 1.87513 1.84178 2.16204 2.11716 2.00369 2.15634 2.11843 2.00839 2.07604 2.08677 2.12037 2.07484 2.08200 2.12597 1.62971 2.07888 2.10037 2.10393 2.06511 2.11634 2.10097 2.17532 2.18688 1.92052 2.09737 2.10391 2.08189 2.08897 2.11810 2.07603 2.05061 2.06634 1.64137 1.94048 1.85086 1.93902 1.91911 1.89583 1.91843 1.84084 1.91894 1.93128 1.91434 1.92318 1.93316 2.63353 2.04819 2.12154 2.11307 1.25717 2.04925 2.11882 2.11467 2.00680 2.13339 2.14238 0.37402 2.53426 -1.78216 3.08827 -0.08496 -0.37646 -2.52561 1.77839 -3.08007 0.09087 0.66525 -2.51842 2.95948 -0.22419 -1.32240 1.77712 -3.10465 0.03350 0.00938 -3.13565 3.09663 -0.00327 -0.07017 3.11312 -3.12540 -0.01251 0.00800 3.12090 1.32770 -1.80618 -3.10424 -0.00558 0.02982 3.12848 -0.00668 3.13743 3.13842 -0.00066 -0.00169 3.13737 -3.11383 0.02523 0.97055 -0.02310 3.12379 3.08720 -0.04910 -0.04543 3.11054 3.12771 0.00049 3.02513 -0.12170 -1.67626 1.47058 3.09875 -0.05687 1.06627 -3.13134 -1.04739 3.07271 -1.14782 0.99320 -2.15363 -0.13696 1.98965 1.62541 0.56557 -2.60522 0.17329 -3.00486 -2.93786 0.16716 -0.17655 3.00182 2.93222 -0.17260 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 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 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00008 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00248 -0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00041 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00008 -0.00007 0.00008 0.00003 0.00003 0.00002 -0.00009 0.00001 0.00008 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00000 0.00004 -0.00003 -0.00116 -0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00059 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00003 -0.00136 -0.00006 -0.00007 0.00013 0.00044 0.00002 -0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00029 0.00021 0.00024 0.00016 0.00042 -0.00052 -0.00038 -0.00044 0.00012 -0.00001 0.00083 0.00108 0.00070 0.00095 0.00076 0.00101 0.00003 0.00002 -0.00002 -0.00002 0.00034 0.00009 0.00029 0.00005 -0.00018 -0.00005 -0.00004 0.00009 -0.00002 -0.00015 -0.00031 -0.00006 -0.00018 0.00007 -0.00009 -0.00007 -0.00008 -0.00007 0.00011 0.00010 -0.00003 -0.00004 0.00031 0.00007 -0.00001 0.00028 0.00019 0.00023 0.00017 0.00002 -0.00004 0.00044 0.00052 -0.00085 -0.00093 0.00057 0.00063 -0.00120 -0.00116 -0.00118 -0.00002 -0.00006 -0.00002 0.00234 0.00232 0.00234 -0.00232 -0.00087 -0.00074 0.00067 0.00089 0.00053 0.00075 -0.00089 -0.00111 -0.00062 -0.00084 0.00004 -0.00002 -0.00008 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00248 -0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00041 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00008 -0.00007 0.00008 0.00003 0.00003 0.00002 -0.00009 0.00001 0.00008 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00000 0.00004 -0.00003 -0.00116 -0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00060 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00003 -0.00136 -0.00006 -0.00007 0.00013 0.00044 0.00002 -0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00029 0.00021 0.00024 0.00016 0.00042 -0.00052 -0.00038 -0.00044 0.00012 -0.00001 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-0.17744 3.00071 2.93160 -0.17343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003852 0.001069 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.857022e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 395 A 374 A 374 637 395 76 75 1675.4174259729 37 37 37 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 -0.0291851414 0.000000 2.621711 0.000000 1.505701 1.507126 0.000000 2.830979 3.766318 2.545874 0.000000 3.688745 2.808697 2.580846 2.326265 0.000000 4.178274 4.901578 3.847329 1.384610 2.738766 0.000000 2.378144 4.037964 2.605433 1.091101 3.276850 2.189020 0.000000 4.820832 4.189715 3.874778 2.740526 1.388128 2.400284 3.828351 0.000000 3.953806 2.289494 2.670586 3.279306 1.090706 3.826758 4.107963 2.188612 0.000000 5.019443 5.073430 4.375117 2.393522 2.392351 1.394028 3.410706 1.390133 3.407134 0.000000 4.780571 5.866075 4.688526 2.143531 3.828186 1.090067 2.531143 3.400751 4.915063 2.172326 0.000000 5.766482 4.764087 4.723267 3.828584 2.142921 3.402277 4.915203 1.089056 2.524062 2.171286 4.325869 0.000000 6.073049 6.132615 5.466988 3.388589 3.389581 2.161898 4.331535 2.160555 4.329899 1.092008 2.515075 2.519322 0.000000 2.506779 2.529579 1.618397 1.342120 1.338946 2.376874 2.054363 2.378051 2.054296 2.757682 3.354359 3.351763 3.849688 0.000000 2.210857 2.214324 1.232350 2.966172 3.203494 4.226747 2.885373 4.407901 3.293160 4.825215 4.978819 5.243588 5.885785 2.281582 0.000000 5.472081 4.928159 4.317661 3.779127 3.535215 3.900933 4.347829 3.668150 3.933796 3.849405 4.520764 4.134553 4.443329 3.604811 3.745256 0.000000 5.366819 5.283310 4.423735 3.766289 4.134571 3.971979 4.085974 4.343489 4.640356 4.263839 4.395822 4.970506 4.866141 3.859449 3.680951 1.085144 0.000000 5.263160 4.106291 3.892226 4.157723 3.269593 4.565529 4.751197 3.757486 3.267173 4.388151 5.385011 4.087265 5.117914 3.516355 3.328964 1.399507 2.205106 0.000000 6.311564 5.674771 5.161295 4.168047 3.661351 3.839836 4.945889 3.273643 4.144868 3.372766 4.420076 3.484210 3.669149 4.089695 4.843546 1.395750 2.208177 2.290267 0.000000 6.952602 6.705363 5.996181 4.487387 4.477220 3.821038 5.201137 3.816758 5.156737 3.432435 4.090880 4.067844 3.408777 4.775006 5.707157 2.357210 2.695539 3.538887 1.330136 0.000000 4.922802 3.747681 3.600516 4.530307 3.859845 5.255707 4.881136 4.681037 3.693117 5.325081 6.057220 5.118426 6.172544 3.791412 2.760300 2.353954 2.688849 1.315851 3.526938 4.686216 0.000000 6.767981 5.694464 5.491278 4.746286 3.600192 4.400736 5.658876 3.090922 3.857257 3.575302 5.123231 2.905503 3.792527 4.401922 5.339382 2.320715 3.324381 2.544372 1.264938 2.235633 3.856132 0.000000 5.841118 4.229315 4.378801 4.695631 3.177675 4.959733 5.464598 3.512525 2.921090 4.436233 5.879351 3.510017 5.075271 3.869475 4.102029 2.320687 3.323022 1.271885 2.534038 3.860713 2.233023 2.113403 0.000000 8.034285 7.668283 7.074037 5.428123 5.183821 4.512391 6.242947 4.211376 5.839191 3.795504 4.711451 4.166897 3.376439 5.710773 6.931382 3.641578 4.103312 4.631073 2.349745 1.417992 5.875041 2.602197 4.631023 0.000000 7.814118 7.373368 6.868101 5.173788 4.714642 4.160731 6.094633 3.557234 5.376656 3.183473 4.451891 3.372066 2.611421 5.397222 6.916412 4.008060 4.600374 4.818755 2.678992 2.085299 6.099929 2.591302 4.626012 1.100186 0.000000 8.568388 8.476664 7.744542 5.863635 5.972452 4.827016 6.579768 4.967545 6.726577 4.286214 4.777045 5.020172 3.721579 6.355833 7.585239 4.374152 4.614957 5.512135 3.230579 2.017352 6.695094 3.671957 5.645597 1.095533 1.798157 0.000000 8.777489 8.149972 7.698725 6.299964 5.780530 5.487378 7.133688 4.868251 6.280587 4.689877 5.767745 4.645327 4.310273 6.422472 7.489333 3.978018 4.544930 4.799480 2.670045 2.083898 6.053612 2.618869 4.648385 1.099695 1.786748 1.797327 0.000000 5.153316 3.371977 3.781127 5.321664 4.229510 6.167160 5.681546 5.231002 3.694136 6.129921 7.073309 5.532009 7.023176 4.306214 3.139683 3.652271 4.104191 2.357128 4.638004 5.893731 1.427612 4.651593 2.624843 6.961127 7.057847 7.865904 7.059652 0.000000 5.259409 3.716911 4.071254 5.858621 5.057354 6.836496 6.034101 6.149709 4.553802 6.967709 7.684108 6.537951 7.902555 4.906747 3.265173 4.371244 4.601652 3.223620 5.504791 6.698273 2.017662 5.651683 3.683421 7.851237 8.012673 8.701721 7.969707 1.094934 0.000000 4.520484 2.399144 3.109875 4.881650 3.564430 5.789760 5.292771 4.702317 2.871277 5.715505 6.767759 5.009182 6.661910 3.704965 2.805352 3.981120 4.507375 2.706769 4.839771 6.096230 2.078936 4.742372 2.738513 7.095895 7.027165 8.021319 7.287207 1.100760 1.795127 0.000000 6.182154 4.204944 4.762354 6.145119 4.793858 6.846234 6.612137 5.632169 4.166518 6.620561 7.772649 5.735229 7.420109 5.111773 4.203301 4.013390 4.616651 2.656331 4.793021 6.092155 2.086397 4.590587 2.536398 7.025612 7.135874 7.989479 6.956475 1.099111 1.799346 1.810379 0.000000 2.929493 1.284033 2.398646 4.782868 3.997507 5.979971 4.878966 5.353849 3.427609 6.221132 6.893605 5.890246 7.277431 3.651121 3.063099 6.159751 6.453218 5.287921 6.952075 7.983418 4.757628 6.951201 5.391679 8.949182 8.632828 9.750842 9.428453 4.148530 4.242399 3.186409 4.949998 0.000000 4.032945 2.045580 3.409417 5.730197 4.600243 6.847264 5.923191 5.904186 3.822093 6.922027 7.811983 6.270310 7.939580 4.513707 3.990351 6.780685 7.185086 5.752581 7.508173 8.621679 5.218721 7.347012 5.660895 9.516554 9.163825 10.385429 9.904638 4.343741 4.439515 3.348882 4.957399 1.108180 0.000000 1.283998 2.934368 2.401073 4.079972 4.665166 5.396619 3.612669 5.865977 4.717701 6.176451 5.986759 6.734911 7.226221 3.636379 3.064663 6.609532 6.524804 6.240566 7.487618 8.195358 5.741710 7.864808 6.745175 9.268514 9.016231 9.831933 9.982162 5.709112 5.659808 5.001655 6.730211 2.650001 3.667741 0.000000 2.046224 4.037304 3.411217 4.685652 5.585276 5.939749 4.041968 6.694061 5.733528 6.847651 6.374650 7.604166 7.853108 4.489894 3.992752 7.480450 7.295823 7.225061 8.354596 8.958573 6.725215 8.803542 7.786280 10.031413 9.781854 10.514357 10.805155 6.757490 6.646162 6.090809 7.796719 3.668516 4.613996 1.108204 0.000000 2.491937 2.497740 2.823934 5.058850 4.947422 6.358315 4.831676 6.268058 4.642877 6.883921 7.110588 6.963210 7.952844 4.237917 3.458490 7.024655 7.107978 6.349745 7.910584 8.808847 5.728460 8.092647 6.664070 9.849571 9.562643 10.542809 10.439929 5.306126 5.193783 4.486726 6.227506 1.573370 2.345897 1.569030 2.342963 0.000000 3.579559 3.580583 4.023401 6.241025 6.118626 7.538929 5.953114 7.435222 5.744680 8.070631 8.262110 8.090080 9.131877 5.445736 4.558363 8.168774 8.233958 7.436173 9.085301 10.004880 6.722795 9.242619 7.725821 11.051313 10.760549 11.751192 11.624779 6.163061 5.917013 5.373276 7.036248 2.443537 2.796570 2.445494 2.803080 1.210099 0.000000 C12H16B2N3O4(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 0 271.76809999999995 AuxInfo=1/0/N:10,6,8,4,5,32,34,36,3,2,1,14;24,28,16,19,18,22,23,20,21/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:37nN2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s16;s16;s19;s18;s19;s18;s20;s24;s24;s24;s21;s28;s28;s28;s2;s32;s1;s34;s32s34;s36;/rC:-3.1739,-1.3202,-.9547;-2.7057,.5643,.8067;-2.2573,-.289,-.3518;-.4496,-2.0473,-.7015;-.2388,-.7204,1.1975;.7253,-2.7186,-.4082;-1.082,-2.2752,-1.5609;.9404,-1.3582,1.5576;-.6838,.0931,1.7719;1.4312,-2.3719,.7428;1.0763,-3.5054,-1.0761;1.4692,-1.0346,2.4529;2.3585,-2.8892,.998;-.9104,-1.0685,.0928;-1.9143,.471,-1.2592;1.7979,.9567,-1.1556;1.6367,.7074,-2.1993;1.0014,1.8385,-.4162;2.8461,.4821,-.3655;3.7152,-.3858,-.8761;-.0119,2.4527,-.9885;2.9816,.8484,.8376;1.2503,2.0601,.8112;4.7921,-.7965,-.0501;4.4274,-1.302,.8565;5.3874,-1.4918,-.6521;5.4098,.0621,.251;-.8853,3.2297,-.1691;-1.5958,3.6959,-.8596;-1.4249,2.5743,.5315;-.3224,4.0015,.3744;-3.9663,.7106,1.0023;-4.2792,1.3888,1.821;-4.4393,-1.197,-.7753;-5.0993,-1.9368,-1.2705;-5.0288,-.0702,.1438;-6.2145,.1587,.2202; 0.5355917 0.2230184 0.1800171 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= 392 392 392 392 392 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -980.652807955198 -980.652807955 1 0.7565 9.712673133108e+02 -5.635594201034e+03 2.008285838937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572542128 LenY= 1572385662 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. 0.7565 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11216 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.51D-14 1.00D-09 XBig12= 2.47D+02 5.41D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.51D-14 1.00D-09 XBig12= 4.05D+01 1.07D+00. 111 vectors produced by pass 2 Test12= 4.51D-14 1.00D-09 XBig12= 3.12D+00 4.00D-01. 111 vectors produced by pass 3 Test12= 4.51D-14 1.00D-09 XBig12= 5.71D-02 2.27D-02. 111 vectors produced by pass 4 Test12= 4.51D-14 1.00D-09 XBig12= 8.00D-04 5.78D-03. 111 vectors produced by pass 5 Test12= 4.51D-14 1.00D-09 XBig12= 8.10D-06 3.81D-04. 111 vectors produced by pass 6 Test12= 4.51D-14 1.00D-09 XBig12= 7.67D-08 3.41D-05. 77 vectors produced by pass 7 Test12= 4.51D-14 1.00D-09 XBig12= 6.07D-10 1.68D-06. 15 vectors produced by pass 8 Test12= 4.51D-14 1.00D-09 XBig12= 5.28D-12 1.54D-07. 3 vectors produced by pass 9 Test12= 4.51D-14 1.00D-09 XBig12= 5.68D-14 2.35D-08. 2 vectors produced by pass 10 Test12= 4.51D-14 1.00D-09 XBig12= 8.87D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 874 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.36 Bohr**3. 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Gaussian 16 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C12H16B2N3O4)] 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 0 271.76809999999995 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chk=10_p_2COOMe.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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_p_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 996 A 875 A 875 1343 996 76 75 1675.4174259729 37 37 37 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 -0.0291851414 0.000000 2.621711 0.000000 1.505701 1.507126 0.000000 2.830979 3.766318 2.545874 0.000000 3.688745 2.808697 2.580846 2.326265 0.000000 4.178274 4.901578 3.847329 1.384610 2.738766 0.000000 2.378144 4.037964 2.605433 1.091101 3.276850 2.189020 0.000000 4.820832 4.189715 3.874778 2.740526 1.388128 2.400284 3.828351 0.000000 3.953806 2.289494 2.670586 3.279306 1.090706 3.826758 4.107963 2.188612 0.000000 5.019443 5.073430 4.375117 2.393522 2.392351 1.394028 3.410706 1.390133 3.407134 0.000000 4.780571 5.866075 4.688526 2.143531 3.828186 1.090067 2.531143 3.400751 4.915063 2.172326 0.000000 5.766482 4.764087 4.723267 3.828584 2.142921 3.402277 4.915203 1.089056 2.524062 2.171286 4.325869 0.000000 6.073049 6.132615 5.466988 3.388589 3.389581 2.161898 4.331535 2.160555 4.329899 1.092008 2.515075 2.519322 0.000000 2.506779 2.529579 1.618397 1.342120 1.338946 2.376874 2.054363 2.378051 2.054296 2.757682 3.354359 3.351763 3.849688 0.000000 2.210857 2.214324 1.232350 2.966172 3.203494 4.226747 2.885373 4.407901 3.293160 4.825215 4.978819 5.243588 5.885785 2.281582 0.000000 5.472081 4.928159 4.317661 3.779127 3.535215 3.900933 4.347829 3.668150 3.933796 3.849405 4.520764 4.134553 4.443329 3.604811 3.745256 0.000000 5.366819 5.283310 4.423735 3.766289 4.134571 3.971979 4.085974 4.343489 4.640356 4.263839 4.395822 4.970506 4.866141 3.859449 3.680951 1.085144 0.000000 5.263160 4.106291 3.892226 4.157723 3.269593 4.565529 4.751197 3.757486 3.267173 4.388151 5.385011 4.087265 5.117914 3.516355 3.328964 1.399507 2.205106 0.000000 6.311564 5.674771 5.161295 4.168047 3.661351 3.839836 4.945889 3.273643 4.144868 3.372766 4.420076 3.484210 3.669149 4.089695 4.843546 1.395750 2.208177 2.290267 0.000000 6.952602 6.705363 5.996181 4.487387 4.477220 3.821038 5.201137 3.816758 5.156737 3.432435 4.090880 4.067844 3.408777 4.775006 5.707157 2.357210 2.695539 3.538887 1.330136 0.000000 4.922802 3.747681 3.600516 4.530307 3.859845 5.255707 4.881136 4.681037 3.693117 5.325081 6.057220 5.118426 6.172544 3.791412 2.760300 2.353954 2.688849 1.315851 3.526938 4.686216 0.000000 6.767981 5.694464 5.491278 4.746286 3.600192 4.400736 5.658876 3.090922 3.857257 3.575302 5.123231 2.905503 3.792527 4.401922 5.339382 2.320715 3.324381 2.544372 1.264938 2.235633 3.856132 0.000000 5.841118 4.229315 4.378801 4.695631 3.177675 4.959733 5.464598 3.512525 2.921090 4.436233 5.879351 3.510017 5.075271 3.869475 4.102029 2.320687 3.323022 1.271885 2.534038 3.860713 2.233023 2.113403 0.000000 8.034285 7.668283 7.074037 5.428123 5.183821 4.512391 6.242947 4.211376 5.839191 3.795504 4.711451 4.166897 3.376439 5.710773 6.931382 3.641578 4.103312 4.631073 2.349745 1.417992 5.875041 2.602197 4.631023 0.000000 7.814118 7.373368 6.868101 5.173788 4.714642 4.160731 6.094633 3.557234 5.376656 3.183473 4.451891 3.372066 2.611421 5.397222 6.916412 4.008060 4.600374 4.818755 2.678992 2.085299 6.099929 2.591302 4.626012 1.100186 0.000000 8.568388 8.476664 7.744542 5.863635 5.972452 4.827016 6.579768 4.967545 6.726577 4.286214 4.777045 5.020172 3.721579 6.355833 7.585239 4.374152 4.614957 5.512135 3.230579 2.017352 6.695094 3.671957 5.645597 1.095533 1.798157 0.000000 8.777489 8.149972 7.698725 6.299964 5.780530 5.487378 7.133688 4.868251 6.280587 4.689877 5.767745 4.645327 4.310273 6.422472 7.489333 3.978018 4.544930 4.799480 2.670045 2.083898 6.053612 2.618869 4.648385 1.099695 1.786748 1.797327 0.000000 5.153316 3.371977 3.781127 5.321664 4.229510 6.167160 5.681546 5.231002 3.694136 6.129921 7.073309 5.532009 7.023176 4.306214 3.139683 3.652271 4.104191 2.357128 4.638004 5.893731 1.427612 4.651593 2.624843 6.961127 7.057847 7.865904 7.059652 0.000000 5.259409 3.716911 4.071254 5.858621 5.057354 6.836496 6.034101 6.149709 4.553802 6.967709 7.684108 6.537951 7.902555 4.906747 3.265173 4.371244 4.601652 3.223620 5.504791 6.698273 2.017662 5.651683 3.683421 7.851237 8.012673 8.701721 7.969707 1.094934 0.000000 4.520484 2.399144 3.109875 4.881650 3.564430 5.789760 5.292771 4.702317 2.871277 5.715505 6.767759 5.009182 6.661910 3.704965 2.805352 3.981120 4.507375 2.706769 4.839771 6.096230 2.078936 4.742372 2.738513 7.095895 7.027165 8.021319 7.287207 1.100760 1.795127 0.000000 6.182154 4.204944 4.762354 6.145119 4.793858 6.846234 6.612137 5.632169 4.166518 6.620561 7.772649 5.735229 7.420109 5.111773 4.203301 4.013390 4.616651 2.656331 4.793021 6.092155 2.086397 4.590587 2.536398 7.025612 7.135874 7.989479 6.956475 1.099111 1.799346 1.810379 0.000000 2.929493 1.284033 2.398646 4.782868 3.997507 5.979971 4.878966 5.353849 3.427609 6.221132 6.893605 5.890246 7.277431 3.651121 3.063099 6.159751 6.453218 5.287921 6.952075 7.983418 4.757628 6.951201 5.391679 8.949182 8.632828 9.750842 9.428453 4.148530 4.242399 3.186409 4.949998 0.000000 4.032945 2.045580 3.409417 5.730197 4.600243 6.847264 5.923191 5.904186 3.822093 6.922027 7.811983 6.270310 7.939580 4.513707 3.990351 6.780685 7.185086 5.752581 7.508173 8.621679 5.218721 7.347012 5.660895 9.516554 9.163825 10.385429 9.904638 4.343741 4.439515 3.348882 4.957399 1.108180 0.000000 1.283998 2.934368 2.401073 4.079972 4.665166 5.396619 3.612669 5.865977 4.717701 6.176451 5.986759 6.734911 7.226221 3.636379 3.064663 6.609532 6.524804 6.240566 7.487618 8.195358 5.741710 7.864808 6.745175 9.268514 9.016231 9.831933 9.982162 5.709112 5.659808 5.001655 6.730211 2.650001 3.667741 0.000000 2.046224 4.037304 3.411217 4.685652 5.585276 5.939749 4.041968 6.694061 5.733528 6.847651 6.374650 7.604166 7.853108 4.489894 3.992752 7.480450 7.295823 7.225061 8.354596 8.958573 6.725215 8.803542 7.786280 10.031413 9.781854 10.514357 10.805155 6.757490 6.646162 6.090809 7.796719 3.668516 4.613996 1.108204 0.000000 2.491937 2.497740 2.823934 5.058850 4.947422 6.358315 4.831676 6.268058 4.642877 6.883921 7.110588 6.963210 7.952844 4.237917 3.458490 7.024655 7.107978 6.349745 7.910584 8.808847 5.728460 8.092647 6.664070 9.849571 9.562643 10.542809 10.439929 5.306126 5.193783 4.486726 6.227506 1.573370 2.345897 1.569030 2.342963 0.000000 3.579559 3.580583 4.023401 6.241025 6.118626 7.538929 5.953114 7.435222 5.744680 8.070631 8.262110 8.090080 9.131877 5.445736 4.558363 8.168774 8.233958 7.436173 9.085301 10.004880 6.722795 9.242619 7.725821 11.051313 10.760549 11.751192 11.624779 6.163061 5.917013 5.373276 7.036248 2.443537 2.796570 2.445494 2.803080 1.210099 0.000000 C12H16B2N3O4(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 0 271.76809999999995 AuxInfo=1/0/N:10,6,8,4,5,32,34,36,3,2,1,14;24,28,16,19,18,22,23,20,21/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:37nN2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s16;s16;s19;s18;s19;s18;s20;s24;s24;s24;s21;s28;s28;s28;s2;s32;s1;s34;s32s34;s36;/rC:-3.1739,-1.3202,-.9547;-2.7057,.5643,.8067;-2.2573,-.289,-.3518;-.4496,-2.0473,-.7015;-.2388,-.7204,1.1975;.7253,-2.7186,-.4082;-1.082,-2.2752,-1.5609;.9404,-1.3582,1.5576;-.6838,.0931,1.7719;1.4312,-2.3719,.7428;1.0763,-3.5054,-1.0761;1.4692,-1.0346,2.4529;2.3585,-2.8892,.998;-.9104,-1.0685,.0928;-1.9143,.471,-1.2592;1.7979,.9567,-1.1556;1.6367,.7074,-2.1993;1.0014,1.8385,-.4162;2.8461,.4821,-.3655;3.7152,-.3858,-.8761;-.0119,2.4527,-.9885;2.9816,.8484,.8376;1.2503,2.0601,.8112;4.7921,-.7965,-.0501;4.4274,-1.302,.8565;5.3874,-1.4918,-.6521;5.4098,.0621,.251;-.8853,3.2297,-.1691;-1.5958,3.6959,-.8596;-1.4249,2.5743,.5315;-.3224,4.0015,.3744;-3.9663,.7106,1.0023;-4.2792,1.3888,1.821;-4.4393,-1.197,-.7753;-5.0993,-1.9368,-1.2705;-5.0288,-.0702,.1438;-6.2145,.1587,.2202; 0.5355917 0.2230184 0.1800171 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= 986 986 986 986 986 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -981.229473158820 -981.353536401239 -0.124063242419 -981.736215925550 -0.382679524311 -981.737181849648 -0.000965924098 -981.737218892698 -0.000037043050 -981.737244034791 -0.000025142093 -981.737245070977 -0.000001036186 -981.737245325672 -0.000000254695 -981.737245401431 -0.000000075759 -981.737245441644 -0.000000040213 -981.737245473281 -0.000000031637 -981.737245503236 -0.000000029955 -981.737245541568 -0.000000038332 -981.737245574544 -0.000000032976 -981.737245593267 -0.000000018722 -981.737245600510 -0.000000007243 -981.737245602097 -0.000000001588 -981.737245602779 -0.000000000682 -981.737245602974 -0.000000000195 -981.737245603021 -0.000000000048 -981.737245603 20 0.7571 9.769185645191e+02 -5.643312682285e+03 2.009268631332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570858674 LenY= 1569865662 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. 0.7571 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 N N B C C C H C H C H H H N H C H C C O O O O C H H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 1 13 1 11 1 -0.00001 -0.00003 0.00001 -0.00003 -0.00019 0.00002 0.00001 -0.00020 -0.00002 -0.00003 -0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00848 -0.00149 -0.02061 -0.01846 0.01685 0.01381 0.15907 0.15453 0.00182 0.00007 -0.00003 0.00012 0.00228 -0.00004 0.00004 0.00018 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00234 -0.00857 0.01170 -0.03398 -0.21028 0.02398 0.03307 -0.22968 -0.07361 -0.03636 -0.00051 -0.13674 0.03670 0.00403 0.05433 -9.53363 -6.67282 -23.17374 -20.74699 -10.21229 -8.37163 -96.42676 -93.67249 2.04678 0.31843 -0.14111 0.55328 2.56440 -0.17975 0.16980 0.79860 -0.00272 0.00973 0.00203 -0.00337 0.00085 -0.00157 -0.00084 -0.00306 0.00417 -0.01213 -0.07503 0.00856 0.01180 -0.08196 -0.02626 -0.01297 -0.00018 -0.04879 0.01309 0.00144 0.01939 -3.40183 -2.38103 -8.26897 -7.40304 -3.64400 -2.98720 -34.40747 -33.42467 0.73034 0.11362 -0.05035 0.19743 0.91504 -0.06414 0.06059 0.28496 -0.00097 0.00347 0.00073 -0.00120 0.00030 -0.00056 -0.00078 -0.00286 0.00390 -0.01134 -0.07014 0.00800 0.01103 -0.07661 -0.02455 -0.01213 -0.00017 -0.04561 0.01224 0.00134 0.01812 -3.18008 -2.22581 -7.72993 -6.92045 -3.40645 -2.79247 -32.16450 -31.24578 0.68273 0.10622 -0.04707 0.18456 0.85539 -0.05996 0.05664 0.26638 -0.00091 0.00325 0.00068 -0.00112 0.00028 -0.00052 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 0.000615 0.002303 0.001475 0.000001 0.001141 -0.000695 0.000006 -0.001007 0.002682 -0.001329 -0.000639 -0.002143 -0.001605 0.000975 0.001540 0.001033 -0.003691 -0.019092 -0.019815 -0.042642 0.000671 1.040028 1.240245 0.001629 -0.000556 0.001060 0.007897 0.003977 0.001880 0.008879 0.000602 0.001313 0.001135 0.000506 0.000318 0.000691 0.000484 -0.000014 -0.000815 -0.000379 0.000960 0.002321 0.001857 0.000449 0.004283 0.000218 0.003570 0.001248 0.002903 0.003366 0.000991 -0.000858 0.006080 -0.003521 -0.029163 -0.021315 -0.012860 -0.085331 0.002248 -0.040387 -0.000327 0.005196 0.000202 -0.003357 -0.002842 -0.000761 -0.004349 0.004972 -0.000591 -0.000593 -0.000158 -0.000096 -0.000334 -0.000227 -0.000602 -0.001488 -0.001096 -0.000961 -0.003462 -0.001161 -0.000455 -0.003276 -0.002900 -0.002241 -0.000609 -0.000760 -0.001760 -0.001966 -0.000683 -0.007114 0.007212 0.048255 0.041130 0.055502 0.084660 -1.042276 -1.199857 -0.001303 -0.004640 -0.001262 -0.004540 -0.001135 -0.001119 -0.004530 -0.005574 -0.000722 -0.000542 -0.000349 -0.000222 -0.000357 -0.000257 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 0.000719 0.001259 0.001521 0.001209 0.004305 0.001223 0.000912 0.003539 0.004495 0.001449 0.000571 0.002267 0.000365 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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) GINC-NODO02 BPR 2024-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-981.7372456 S2=0.757097 S2-1=0. S2A=0.750035 RMSD=5.505e-09 Dipole=1.8956484,-0.7510713,0.0725688 Quadrupole=2.4757421,1.0395722,-3.5153143,-11.5920357,-1.4462523,-1.2726555 PG=C01 [X(C12H16B2N3O4)] 0 -1.8658957887 -1.8387633318 -0.5821322412 0 -1.5114349627 0.1526593227 1.0857891144 0 -1.057060608 -0.6657257225 -0.0954052399 0 0.947389934 -2.1546189355 -0.5922446489 0 1.144175319 -0.747185058 1.2494708845 0 2.2314011091 -2.6383269127 -0.4065376517 0 0.2748668148 -2.5008522404 -1.3785887065 0 2.43392602 -1.1948754219 1.5005007355 0 0.6421561574 0.0123433166 1.8500807653 0 2.9871995096 -2.1540017025 0.6600037899 0 2.627864281 -3.3882435435 -1.0911461559 0 2.9939344634 -0.7677714275 2.3311723249 0 4.000988359 -2.5225442095 0.8299726355 0 0.4268524846 -1.2263258421 0.2254349289 0 -0.9199624467 0.1045581927 -1.047536042 0 2.6722241858 1.125983896 -1.3300732679 0 2.4487154706 0.8205349552 -2.3470695735 0 1.8302170672 1.9078356008 -0.531104239 0 3.8508637944 0.8353731591 -0.6412541043 0 4.7845480033 0.0855634495 -1.220288466 0 0.6865425819 2.3488749769 -1.0095977973 0 4.0474275331 1.2581791734 0.5346136754 0 2.1620743604 2.2048202345 0.6602656645 0 5.9855441173 -0.1364534932 -0.4998593806 0 5.7894545612 -0.6582755758 0.4486447534 0 6.6154059908 -0.7582785222 -1.1454608089 0 6.496213763 0.8122664605 -0.2796860304 0 -0.2078966226 3.0187249249 -0.1211415274 0 -1.0431906898 3.3533479231 -0.74499353 0 -0.5741142212 2.3163174484 0.6431760484 0 0.2852675929 3.8820302227 0.3474076362 0 -2.7547093748 0.1214373547 1.4052166819 0 -3.0830011507 0.7746218465 2.238065729 0 -3.1120943741 -1.8940175203 -0.2778520464 0 -3.7007849123 -2.7380833204 -0.689083942 0 -3.7689181948 -0.8337579302 0.6741392987 0 -4.9623486874 -0.7765563382 0.8659485535