Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 79 80 383 (5D, 7F) def2SVP 105 105 C1[X(C13H15BN3O5)] C1[X(C13H15BN3O5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 288.96719999999993 0 2 AuxInfo=1/0/N:12,8,10,6,7,34,36,1,5,2,3,16,4;26,30,18,21,20,24,25,22,23/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3N2N2O1B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s18;s18;s21;s20;s21;s20;s22;s26;s26;s26;s23;s30;s30;s30;s1s2;s34;s1s3;s36;/rC:3.6873,-.1175,-.1321;2.0512,1.6455,-.6071;1.3457,-.6079,.4389;4.8218,-.5115,-.2031;.9673,.632,-.3352;-.4754,2.6687,.147;-1.0228,.7035,1.2719;-1.5481,3.3347,.7143;.2299,3.1413,-.5378;-2.1132,1.3118,1.8771;-.7684,-.3428,1.4414;-2.3817,2.6469,1.596;-1.72,4.3822,.466;-2.7439,.722,2.5409;-3.2326,3.1511,2.0589;-.2275,1.3777,.4285;.524,.2642,-1.4186;-2.1985,-1.0598,-1.4528;-1.8682,-.7924,-2.4512;-1.5935,-2.0316,-.6484;-3.3075,-.5172,-.8014;-4.019,.4333,-1.3951;-.5514,-2.7038,-1.0886;-3.6427,-.9036,.3574;-2.0418,-2.2747,.5177;-5.1555,.9336,-.7088;-4.8632,1.4268,.2302;-5.6184,1.6623,-1.383;-5.8674,.1273,-.481;.0558,-3.6495,-.2108;.9344,-4.0301,-.7412;.3671,-3.1623,.7226;-.6383,-4.4724,.0109;3.2602,1.2679,-.5588;3.8375,2.1141,-.8682;2.5678,-.9448,.4597;2.589,-1.8867,.9671; /usr/local/CompChem/Gaussian/g16/g16 Output=14_p_2COOMe.log chk=14_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 12 14 14 16 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 12.0000000 14.0030740 14.0030740 15.9949146 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 0 2 2 0 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 -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 1 2 2 3 3 5 5 6 6 6 7 7 7 8 8 10 10 11 12 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 32 34 36 4 34 36 5 34 5 36 16 17 8 9 16 10 11 16 12 13 12 14 25 15 19 20 21 23 25 22 24 26 30 27 28 29 31 32 33 37 35 37 1.2031 1.5113 1.5126 1.5086 1.2675 1.5099 1.2679 1.6022 1.227 1.3842 1.0908 1.3444 1.3875 1.0901 1.341 1.3948 1.0901 1.3905 1.0891 2.4914 1.092 1.0851 1.399 1.3959 1.316 1.2728 1.3274 1.2667 1.4188 1.426 1.1002 1.0953 1.0995 1.0946 1.0979 1.0992 2.5736 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 34 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 7 8 8 10 5 5 6 19 19 20 18 18 23 18 18 22 21 20 11 22 22 22 27 27 28 23 23 23 31 31 32 30 1 1 2 1 1 3 32 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 21 21 21 22 23 25 26 26 26 26 26 26 30 30 30 30 30 30 32 34 34 34 36 36 36 37 34 36 36 34 36 3 16 17 16 17 17 9 16 16 11 16 16 12 13 13 12 14 14 25 10 15 15 6 7 7 20 21 21 23 25 25 22 24 24 26 30 20 27 28 29 28 29 29 31 32 33 32 33 33 37 2 35 35 3 37 37 36 123.3704 122.8135 113.7489 118.5798 117.9192 117.6439 108.0019 107.5697 108.9457 107.2829 106.9169 123.3617 121.2714 115.3615 122.4351 121.3302 116.2313 119.0084 119.4185 121.5727 118.9792 118.9149 122.0929 124.5713 119.0706 120.395 120.5344 118.9872 120.5367 120.3399 124.6526 125.1217 110.1992 120.3256 120.475 119.1993 119.7044 121.2353 119.0552 117.7474 118.0341 90.6641 110.985 105.9852 111.1189 109.8397 108.8973 109.9863 105.9069 110.4741 110.5954 109.7929 110.1389 109.8656 123.0581 123.5979 130.8536 105.5481 124.167 130.7132 105.1195 111.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 36 36 4 4 34 34 34 34 34 5 5 36 36 36 5 5 2 2 3 3 17 17 9 9 16 16 8 8 9 9 11 11 16 16 10 16 10 10 11 11 6 6 13 13 7 7 14 14 7 19 19 21 21 19 19 20 20 18 25 18 23 18 24 21 21 21 20 20 20 23 31 33 30 1 3 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 18 18 18 18 18 18 18 18 20 20 20 20 21 21 22 22 22 23 23 23 30 30 30 32 36 36 34 34 34 34 36 36 36 36 5 5 5 34 34 5 5 5 36 36 16 16 16 16 16 16 8 8 8 8 16 16 16 16 10 10 10 10 11 11 16 16 16 16 12 12 12 12 12 12 12 12 25 20 20 20 20 21 21 21 21 23 23 25 25 22 22 26 26 26 30 30 30 32 32 32 37 37 37 2 35 2 35 3 37 3 37 3 16 17 1 35 2 16 17 1 37 6 7 6 7 6 7 12 13 12 13 5 7 5 7 12 14 12 14 25 25 5 6 5 6 10 15 10 15 8 15 8 15 20 23 25 23 25 22 24 22 24 30 30 11 11 26 26 27 28 29 31 32 33 37 37 37 36 32 32 172.9896 -7.2441 -9.9215 169.8448 -173.3433 6.8798 9.5494 -170.2275 21.2302 144.9806 -99.943 -5.2283 174.9552 -21.4945 -144.7688 99.827 5.9093 -174.2658 32.6893 -151.5379 161.544 -22.6831 -82.8159 92.9569 -178.9833 0.7917 0.1243 179.8993 175.816 0.0346 -5.0088 179.2098 -179.1617 -0.4472 0.1382 178.8526 72.9002 -106.4331 -175.8838 -0.1683 3.4575 179.173 -0.1492 179.8062 -179.9192 0.0363 0.0226 -179.9328 -178.6491 1.3955 72.3082 -0.4053 179.4563 177.803 -2.3354 -2.2477 178.5737 179.5543 0.3757 177.8359 -2.0274 -82.6431 97.22 178.5818 -2.2216 63.4067 -177.3842 -57.9259 -175.7913 -56.9588 64.8981 -83.1647 33.2774 154.5491 73.3894 -153.456 26.7352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 405 A 383 A 655 405 1816.9509867769 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 63 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00111 0.00248 0.00258 0.00548 0.00690 0.00776 0.01127 0.01352 0.01571 0.01805 0.01847 0.02053 0.02114 0.02172 0.02190 0.02238 0.02260 0.02272 0.02388 0.02438 0.02510 0.02869 0.02981 0.03330 0.03498 0.04431 0.04818 0.05024 0.06369 0.06870 0.07504 0.08313 0.08503 0.08908 0.09825 0.10161 0.10610 0.10888 0.11946 0.12234 0.14246 0.14569 0.15916 0.15984 0.16008 0.16016 0.16038 0.16038 0.16081 0.16839 0.19193 0.20904 0.21264 0.21877 0.21999 0.22536 0.23186 0.23630 0.23799 0.24109 0.24338 0.24729 0.24958 0.25142 0.25632 0.26831 0.28804 0.29517 0.30022 0.31087 0.31700 0.32962 0.33742 0.33794 0.33953 0.34204 0.34349 0.34579 0.34800 0.34947 0.35029 0.35427 0.36389 0.37097 0.37867 0.41099 0.42533 0.42931 0.43704 0.44797 0.46803 0.48061 0.48405 0.52066 0.56515 0.59935 0.60751 0.67205 0.70675 0.74913 0.78161 0.85044 1.04269 1.22003 -1.92517431e-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 2.28792 2.84004 2.84434 2.85704 2.39477 2.86005 2.39573 3.05172 2.32203 2.61573 2.06142 2.53682 2.62304 2.06069 2.53040 2.63457 2.05981 2.62677 2.05797 5.50116 2.06343 2.05068 2.64489 2.63781 2.48673 2.40318 2.51295 2.39069 2.68032 2.69731 2.07905 2.07016 2.07802 2.06896 2.07927 2.07700 6.59907 2.08912 2.08907 2.13969 2.12942 2.01262 2.06072 2.05539 2.06843 1.86375 1.89170 1.88623 1.89458 1.84716 2.15676 2.11734 2.00885 2.15203 2.11802 2.01310 2.07573 2.08686 2.12059 2.07499 2.08155 2.12628 1.63579 2.07917 2.10003 2.10398 2.06316 2.11801 2.10107 2.17565 2.18659 1.92019 2.09746 2.10391 2.08181 2.08926 2.11768 2.07615 2.05109 2.06604 1.66227 1.94043 1.85068 1.93874 1.91929 1.89607 1.91853 1.84136 1.92121 1.93107 1.91534 1.92322 1.92979 2.64968 2.15168 1.99832 2.13278 2.15502 1.99616 2.13168 1.18229 3.04572 -0.12581 -0.15285 2.95881 -3.04791 0.12050 0.15029 -2.96448 0.34086 2.47335 -1.82688 -0.08907 3.08471 -0.34251 -2.46364 1.82382 0.09352 -3.07692 0.70919 -2.47910 2.95244 -0.23586 -1.30388 1.79101 -3.10899 0.02942 0.00843 -3.13634 3.09383 -0.00153 -0.06999 3.11783 -3.12359 -0.01024 0.00835 3.12170 1.35062 -1.78185 -3.10091 -0.00702 0.03176 3.12564 -0.00682 3.13725 3.13802 -0.00110 -0.00126 3.13784 -3.11386 0.02525 0.94016 -0.01772 3.12811 3.08400 -0.05335 -0.05137 3.10536 3.13040 0.00395 3.03594 -0.10984 -1.65572 1.49008 3.09450 -0.06188 1.06842 -3.12912 -1.04532 3.09109 -1.12682 1.01134 -2.10032 -0.08115 2.04395 1.60647 -2.61763 0.55038 0.00001 -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 0.00001 -0.00000 -0.00001 0.00001 0.00000 -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 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 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 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-0.00007 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00009 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00002 -0.00006 -0.00000 0.00003 0.00003 -0.00015 -0.00016 0.00014 0.00009 0.00026 0.00025 0.00027 -0.00024 -0.00022 -0.00024 -0.00037 -0.00037 -0.00034 0.00054 -0.00006 -0.00021 2.28792 2.84004 2.84434 2.85705 2.39477 2.86005 2.39572 3.05169 2.32204 2.61573 2.06142 2.53682 2.62304 2.06070 2.53039 2.63457 2.05981 2.62677 2.05796 5.50004 2.06343 2.05068 2.64491 2.63781 2.48673 2.40319 2.51295 2.39070 2.68032 2.69733 2.07906 2.07016 2.07801 2.06896 2.07927 2.07700 6.59843 2.08913 2.08908 2.13967 2.12943 2.01262 2.06070 2.05541 2.06843 1.86374 1.89171 1.88623 1.89456 1.84718 2.15676 2.11733 2.00887 2.15202 2.11802 2.01310 2.07573 2.08686 2.12060 2.07498 2.08156 2.12628 1.63609 2.07918 2.10002 2.10398 2.06318 2.11798 2.10108 2.17566 2.18658 1.92019 2.09744 2.10394 2.08180 2.08928 2.11764 2.07617 2.05112 2.06604 1.66214 1.94042 1.85068 1.93875 1.91928 1.89607 1.91854 1.84136 1.92119 1.93105 1.91536 1.92323 1.92979 2.64972 2.15170 1.99831 2.13278 2.15500 1.99615 2.13172 1.18234 3.04574 -0.12586 -0.15283 2.95875 -3.04791 0.12035 0.15029 -2.96463 0.34086 2.47333 -1.82687 -0.08910 3.08477 -0.34249 -2.46360 1.82383 0.09351 -3.07678 0.70908 -2.47921 2.95231 -0.23598 -1.30402 1.79088 -3.10892 0.02946 0.00849 -3.13632 3.09388 -0.00149 -0.06997 3.11785 -3.12348 -0.01014 0.00843 3.12178 1.35034 -1.78211 -3.10102 -0.00713 0.03162 3.12552 -0.00690 3.13718 3.13798 -0.00113 -0.00126 3.13785 -3.11384 0.02526 0.94025 -0.01776 3.12807 3.08398 -0.05337 -0.05140 3.10538 3.13034 0.00394 3.03597 -0.10981 -1.65587 1.48992 3.09463 -0.06179 1.06869 -3.12887 -1.04505 3.09086 -1.12704 1.01110 -2.10069 -0.08152 2.04361 1.60701 -2.61769 0.55017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001055 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.625643e-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 1 1 1 2 2 3 3 5 5 6 6 6 7 7 7 8 8 10 10 11 12 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 32 34 36 4 34 36 5 34 5 36 16 17 8 9 16 10 11 16 12 13 12 14 25 15 19 20 21 23 25 22 24 26 30 27 28 29 31 32 33 37 35 37 1.2107 1.5029 1.5052 1.5119 1.2673 1.5135 1.2678 1.6149 1.2288 1.3842 1.0909 1.3424 1.3881 1.0905 1.339 1.3942 1.09 1.39 1.089 2.9111 1.0919 1.0852 1.3996 1.3959 1.3159 1.2717 1.3298 1.2651 1.4184 1.4274 1.1002 1.0955 1.0996 1.0948 1.1003 1.0991 3.4921 1.1055 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 34 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 7 8 8 10 5 5 6 19 19 20 18 18 23 18 18 22 21 20 11 22 22 22 27 27 28 23 23 23 31 31 32 30 1 1 2 1 1 3 32 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 21 21 21 22 23 25 26 26 26 26 26 26 30 30 30 30 30 30 32 34 34 34 36 36 36 37 34 36 36 34 36 3 16 17 16 17 17 9 16 16 11 16 16 12 13 13 12 14 14 25 10 15 15 6 7 7 20 21 21 23 25 25 22 24 24 26 30 20 27 28 29 28 29 29 31 32 33 32 33 33 37 2 35 35 3 37 37 36 122.5952 122.0067 115.3146 118.0703 117.7651 118.5126 106.7852 108.3862 108.0728 108.5517 105.8342 123.5735 121.3145 115.0989 123.3022 121.3538 115.3419 118.9305 119.5682 121.5011 118.8882 119.2642 121.827 93.7241 119.1277 120.3228 120.5494 118.2101 121.353 120.3824 124.6556 125.2823 110.0189 120.1754 120.5452 119.2789 119.706 121.3339 118.9546 117.5191 118.3756 95.2412 111.1785 106.0359 111.0816 109.967 108.6369 109.9237 105.5022 110.0771 110.6421 109.7408 110.1924 110.5686 151.8153 123.2824 114.4951 122.1995 123.4735 114.3717 122.1362 67.7404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 36 36 4 4 34 34 34 34 34 5 5 36 36 36 5 5 2 2 3 3 17 17 9 9 16 16 8 8 9 9 11 11 16 16 10 16 10 10 11 11 6 6 13 13 7 7 14 14 7 19 19 21 21 19 19 20 20 18 25 18 23 18 24 21 21 21 20 20 20 23 31 33 30 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 18 18 18 18 18 18 18 18 20 20 20 20 21 21 22 22 22 23 23 23 30 30 30 32 36 34 34 34 34 36 36 36 36 5 5 5 34 34 5 5 5 36 36 16 16 16 16 16 16 8 8 8 8 16 16 16 16 10 10 10 10 11 11 16 16 16 16 12 12 12 12 12 12 12 12 25 20 20 20 20 21 21 21 21 23 23 25 25 22 22 26 26 26 30 30 30 32 32 32 37 37 2 35 2 35 3 37 3 37 3 16 17 1 35 2 16 17 1 37 6 7 6 7 6 7 12 13 12 13 5 7 5 7 12 14 12 14 25 25 5 6 5 6 10 15 10 15 8 15 8 15 20 23 25 23 25 22 24 22 24 30 30 11 11 26 26 27 28 29 31 32 33 37 37 37 36 32 174.507 -7.2081 -8.7576 169.5274 -174.6324 6.9042 8.611 -169.8524 19.5298 141.7123 -104.6727 -5.1035 176.7409 -19.6241 -141.1561 104.4969 5.3584 -176.2946 40.6337 -142.0421 169.1621 -13.5137 -74.7071 102.6171 -178.1321 1.6856 0.4832 -179.6991 177.2636 -0.0875 -4.0103 178.6385 -178.9685 -0.5865 0.4784 178.8604 77.3851 -102.0923 -177.6689 -0.4023 1.8196 179.0862 -0.3908 179.7512 179.7952 -0.0628 -0.0725 179.7852 -178.4112 1.4465 53.8672 -1.0154 179.2277 176.7003 -3.0566 -2.9434 177.9242 179.3584 0.2261 173.9467 -6.2933 -94.8657 85.3752 177.3016 -3.5454 61.2162 -179.2853 -59.8922 177.1066 -64.5619 57.9455 -120.3394 -4.6498 117.1098 92.0439 -149.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0285585960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.96719999999993 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0.000000 2.440267 0.000000 2.444927 2.600178 0.000000 1.210714 3.526976 3.526258 0.000000 2.806855 1.511880 1.513474 4.011064 0.000000 5.010132 2.847933 3.769076 6.187859 2.541569 0.000000 4.872283 3.683146 2.813004 6.031213 2.578982 2.326674 0.000000 6.296878 4.191023 4.904553 7.467070 3.842824 1.384185 2.739215 0.000000 4.810088 2.414134 4.044939 5.932153 2.606457 1.090855 3.279334 2.185395 0.000000 6.185191 4.817185 4.193792 7.334162 3.872010 2.740370 1.388053 2.400505 3.828358 0.000000 4.572336 3.946333 2.299430 5.660496 2.675385 3.281562 1.090472 3.827231 4.114130 2.185854 0.000000 6.806862 5.023326 5.076824 7.976885 4.371082 2.393047 2.392299 1.394154 3.408392 1.390027 3.405375 0.000000 7.055391 4.798093 5.868652 8.197252 4.683785 2.143155 3.828576 1.090006 2.525759 3.400921 4.915543 2.172519 0.000000 6.873803 5.758874 4.768166 7.977637 4.720994 3.828401 2.142559 3.402546 4.915255 1.089029 2.519455 2.171350 4.326131 0.000000 7.871675 6.076756 6.135980 9.030623 5.462851 3.387923 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4.424649 3.474885 3.673929 4.077693 4.833848 1.395871 2.208149 2.290197 0.000000 8.772921 6.978158 6.700792 9.976957 5.986223 4.488389 4.459600 3.822284 5.204089 3.794668 5.132528 3.420545 4.100277 4.038349 3.396355 4.768106 5.707855 2.357228 2.695631 3.538675 1.329798 0.000000 5.749838 4.927715 3.772377 6.773833 3.589174 4.518832 3.886902 5.251550 4.855618 4.710689 3.733932 5.339154 6.044738 5.160333 6.188905 3.794986 2.746896 2.354171 2.689377 1.315921 3.526952 4.686216 0.000000 8.014870 6.754503 5.662511 9.166076 5.455131 4.735678 3.574850 4.404896 5.645532 3.082689 3.817584 3.583732 5.134819 2.899333 3.814434 4.379104 5.314846 2.320684 3.324299 2.543720 1.265100 2.235560 3.855457 0.000000 6.598206 5.812534 4.199115 7.668939 4.335043 4.678617 3.174264 4.959977 5.438522 3.532840 2.911091 4.453650 5.879689 3.546744 5.103203 3.848189 4.065213 2.320631 3.323105 1.271708 2.533831 3.860159 2.232878 2.112545 0.000000 9.791535 8.053459 7.653483 10.992875 7.060048 5.434208 5.159961 4.524151 6.252557 4.184813 5.802733 3.789966 4.737694 4.125757 3.374054 5.702040 6.928596 3.642069 4.103532 4.631263 2.350121 1.418362 5.875218 2.603004 4.631074 0.000000 9.483371 7.823978 7.351689 10.671751 6.850916 5.182212 4.687260 4.179821 6.106783 3.528732 5.333621 3.185134 4.488327 3.324020 2.623047 5.386892 6.910351 4.010386 4.603601 4.821447 2.680357 2.085588 6.103336 2.592080 4.627802 1.100188 0.000000 10.495951 8.599731 8.468757 11.704977 7.738369 5.874258 5.950483 4.838604 6.596381 4.937809 6.693356 4.274273 4.804666 4.973834 3.705520 6.351791 7.589670 4.374205 4.614703 5.512031 3.230576 2.017492 6.694991 3.672565 5.645425 1.095484 1.798228 0.000000 10.376716 8.788741 8.128035 11.562764 7.677573 6.302131 5.755089 5.498180 7.137811 4.845713 6.240229 4.689030 5.792127 4.610563 4.317055 6.409586 7.480022 3.976639 4.541908 4.797095 2.669526 2.083984 6.050271 2.620034 4.646891 1.099639 1.786856 1.797302 0.000000 5.326400 5.145352 3.399590 6.211019 3.770296 5.318021 4.269525 6.174125 5.662145 5.276454 3.752221 6.158217 7.071548 5.593173 7.055296 4.316910 3.120599 3.652585 4.105458 2.356758 4.637685 5.893639 1.427358 4.649832 2.623521 6.960924 7.062543 7.865747 7.053835 0.000000 5.240317 5.242730 3.747079 6.004732 4.055761 5.841973 5.089838 6.829500 5.999372 6.185886 4.608130 6.984174 7.666186 6.591383 7.922535 4.908825 3.240875 4.371451 4.601902 3.224017 5.505092 6.698408 2.017771 5.651525 3.684092 7.851734 8.016211 8.701845 7.967108 1.094847 0.000000 4.490055 4.514023 2.427324 5.391899 3.106443 4.890265 3.608776 5.807934 5.289740 4.750327 2.932948 5.750193 6.779563 5.068368 6.699460 3.723898 2.793551 3.980848 4.515751 2.699591 4.833935 6.093900 2.079975 4.727490 2.717119 7.090791 7.025871 8.019060 7.273280 1.100304 1.795313 0.000000 6.239260 6.175546 4.230096 7.072521 4.753935 6.150077 4.843175 6.864751 6.599691 5.692443 4.230964 6.663404 7.782483 5.815263 7.469017 5.129134 4.185675 4.015785 4.614301 2.662523 4.798086 6.095045 2.086019 4.599511 2.552137 7.029897 7.148624 7.991969 6.954261 1.099100 1.799289 1.807884 0.000000 1.502885 1.267259 2.868542 2.384300 2.386385 4.070929 4.610142 5.379345 3.638741 5.811499 4.656486 6.138005 5.982728 6.670906 7.186836 3.603201 3.082112 6.609290 6.565317 6.213431 7.465792 8.192099 5.735431 7.807876 6.677096 9.250425 8.980889 9.830800 9.954146 5.684056 5.640719 4.966945 6.699415 0.000000 2.204215 2.078746 3.963727 2.616598 3.426394 4.757217 5.570821 6.007281 4.161861 6.689835 5.692019 6.879209 6.468023 7.580790 7.886520 4.511368 4.040533 7.542643 7.408133 7.238756 8.400089 9.037411 6.745574 8.802023 7.749917 10.095471 9.823612 10.605337 10.853386 6.732770 6.616562 6.049974 7.763417 1.105517 0.000000 1.505162 2.863696 1.267764 2.379720 2.384428 4.745924 3.965516 5.939693 4.850388 5.318402 3.409468 6.181169 6.852332 5.857721 7.236401 3.617227 3.081358 6.164694 6.482511 5.293535 6.930265 7.962025 4.800567 6.906721 5.364796 8.912244 8.582224 9.718998 9.389208 4.207358 4.317868 3.239137 5.006926 2.541389 3.512916 0.000000 2.204741 3.959104 2.078542 2.606001 3.424893 5.736152 4.642764 6.859225 5.919802 5.946428 3.888223 6.949486 7.816258 6.324052 7.968491 4.533389 4.038920 6.865472 7.282274 5.847407 7.571514 8.678845 5.342720 7.395676 5.734427 9.560786 9.193619 10.429672 9.952359 4.492083 4.591257 3.492079 5.114742 3.511925 4.373584 1.105488 0.000000 C13H15BN3O5(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 0 288.96719999999993 AuxInfo=1/0/N:12,8,10,6,7,34,36,1,5,2,3,16,4;26,30,18,21,20,24,25,22,23/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3N2N2O1B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s18;s18;s21;s20;s21;s20;s22;s26;s26;s26;s23;s30;s30;s30;s1s2;s34;s1s3;s36;/rC:-4.6787,-.1226,.1418;-2.8755,-1.2806,-1.0253;-2.4117,.5603,.7514;-5.869,.0468,.2849;-1.9335,-.2608,-.4267;-.1361,-2.0214,-.7856;.0464,-.7473,1.1527;1.0278,-2.7091,-.488;-.7472,-2.2228,-1.6664;1.2139,-1.4033,1.5177;-.3994,.0544,1.7424;1.7133,-2.3985,.6856;1.3864,-3.48,-1.17;1.7271,-1.1078,2.4316;2.6315,-2.9296,.9447;-.6062,-1.0613,.0264;-1.5751,.5057,-1.3177;2.1336,.9687,-1.1309;2.0145,.7364,-2.1842;1.312,1.8438,-.4111;3.1522,.4845,-.3086;4.0401,-.3767,-.797;.3226,2.4683,-1.0134;3.2421,.8354,.9035;1.5142,2.0484,.8277;5.0894,-.7936,.0613;4.6952,-1.3106,.9489;5.7075,-1.4801,-.5276;5.6933,.0634,.3931;-.5707,3.2485,-.2192;-1.2669,3.7083,-.9281;-1.1232,2.599,.4762;-.0218,4.0253,.3315;-4.1146,-1.1589,-.7891;-4.8683,-1.8338,-1.2346;-3.6618,.6425,.9454;-4.0924,1.2707,1.7467; 0.5356774 0.1794723 0.1505640 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= 402 402 402 402 402 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= 401 401 401 401 401 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 C N N O 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 13 14 14 17 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 0.00002 -0.00001 0.00029 -0.00000 -0.00008 -0.00007 -0.00086 0.00001 0.00000 -0.00025 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00007 -0.00001 -0.00595 -0.00136 -0.02828 -0.02640 0.02586 0.02333 0.30702 0.31638 0.00209 0.00004 -0.00004 0.00016 0.00245 -0.00004 0.00018 0.00007 -0.00000 0.00000 -0.00002 0.00001 0.01967 -0.00199 0.09266 0.00153 -0.10936 -0.07560 -0.96322 0.01662 0.01654 -0.28608 -0.06115 -0.03932 0.00133 -0.08091 0.01120 -0.02247 -0.04286 -6.69271 -6.07175 -31.78962 -29.67347 -15.67421 -14.14063 -186.11709 -191.78905 2.35469 0.19630 -0.19026 0.72439 2.75306 -0.16840 0.78343 0.31075 -0.00556 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NGot= 1572864000 LenX= 1572525936 LenY= 1572361470 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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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 12 14 14 16 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 12.0000000 14.0030740 14.0030740 15.9949146 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 0 2 2 0 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 3.6000000 4.5500000 4.5500000 5.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_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 1 2 2 3 3 5 5 6 6 6 7 7 7 8 8 10 10 11 12 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 32 34 36 4 34 36 5 34 5 36 16 17 8 9 16 10 11 16 12 13 12 14 25 15 19 20 21 23 25 22 24 26 30 27 28 29 31 32 33 37 35 37 1.2107 1.5029 1.5052 1.5119 1.2673 1.5135 1.2678 1.6149 1.2288 1.3842 1.0909 1.3424 1.3881 1.0905 1.339 1.3942 1.09 1.39 1.089 2.9111 1.0919 1.0852 1.3996 1.3959 1.3159 1.2717 1.3298 1.2651 1.4184 1.4274 1.1002 1.0955 1.0996 1.0948 1.1003 1.0991 3.4921 1.1055 1.1055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 34 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 7 8 8 10 5 5 6 19 19 20 18 18 23 18 18 22 21 20 11 22 22 22 27 27 28 23 23 23 31 31 32 30 1 1 2 1 1 3 32 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 21 21 21 22 23 25 26 26 26 26 26 26 30 30 30 30 30 30 32 34 34 34 36 36 36 37 34 36 36 34 36 3 16 17 16 17 17 9 16 16 11 16 16 12 13 13 12 14 14 25 10 15 15 6 7 7 20 21 21 23 25 25 22 24 24 26 30 20 27 28 29 28 29 29 31 32 33 32 33 33 37 2 35 35 3 37 37 36 122.5952 122.0067 115.3146 118.0703 117.7651 118.5126 106.7852 108.3862 108.0728 108.5517 105.8342 123.5735 121.3145 115.0989 123.3022 121.3538 115.3419 118.9305 119.5682 121.5011 118.8882 119.2642 121.827 93.7241 119.1277 120.3228 120.5494 118.2101 121.353 120.3824 124.6556 125.2823 110.0189 120.1754 120.5452 119.2789 119.706 121.3339 118.9546 117.5191 118.3756 95.2412 111.1785 106.0359 111.0816 109.967 108.6369 109.9237 105.5022 110.0771 110.6421 109.7408 110.1924 110.5686 151.8153 123.2824 114.4951 122.1995 123.4735 114.3717 122.1362 67.7404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 36 36 4 4 34 34 34 34 34 5 5 36 36 36 5 5 2 2 3 3 17 17 9 9 16 16 8 8 9 9 11 11 16 16 10 16 10 10 11 11 6 6 13 13 7 7 14 14 7 19 19 21 21 19 19 20 20 18 25 18 23 18 24 21 21 21 20 20 20 23 31 33 30 1 3 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 18 18 18 18 18 18 18 18 20 20 20 20 21 21 22 22 22 23 23 23 30 30 30 32 36 36 34 34 34 34 36 36 36 36 5 5 5 34 34 5 5 5 36 36 16 16 16 16 16 16 8 8 8 8 16 16 16 16 10 10 10 10 11 11 16 16 16 16 12 12 12 12 12 12 12 12 25 20 20 20 20 21 21 21 21 23 23 25 25 22 22 26 26 26 30 30 30 32 32 32 37 37 37 2 35 2 35 3 37 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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. 0.00107 0.00108 0.00177 0.00233 0.00287 0.00423 0.00500 0.00618 0.00958 0.01120 0.01243 0.01336 0.01642 0.01675 0.01782 0.01784 0.02058 0.02270 0.02361 0.02480 0.02537 0.02788 0.02967 0.03075 0.03141 0.03384 0.04269 0.04518 0.05260 0.05483 0.05637 0.06540 0.06833 0.07042 0.07369 0.08312 0.08457 0.08483 0.09264 0.09414 0.09933 0.10856 0.11575 0.11645 0.12046 0.12115 0.12909 0.13324 0.14517 0.14764 0.14993 0.15539 0.16109 0.17578 0.18768 0.18817 0.19165 0.19705 0.20472 0.21060 0.21504 0.21931 0.22057 0.22322 0.22811 0.24087 0.24572 0.25639 0.26550 0.27815 0.28135 0.28921 0.29698 0.30169 0.33005 0.33474 0.34046 0.34340 0.34432 0.34608 0.35455 0.35645 0.36595 0.36682 0.37103 0.37111 0.37364 0.37415 0.38235 0.38589 0.41030 0.42529 0.44703 0.45694 0.51249 0.51883 0.52467 0.53514 0.57043 0.66173 0.66481 0.68362 0.77184 0.90606 1.05021 Angle between quadratic step and forces= 74.11 degrees. 1 2 0.00074020 0.00000022 0.00000011 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 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 2.28792 2.84004 2.84434 2.85704 2.39477 2.86005 2.39573 3.05172 2.32203 2.61573 2.06142 2.53682 2.62304 2.06069 2.53040 2.63457 2.05981 2.62677 2.05797 5.50116 2.06343 2.05068 2.64489 2.63781 2.48673 2.40318 2.51295 2.39069 2.68032 2.69731 2.07905 2.07016 2.07802 2.06896 2.07927 2.07700 6.59907 2.08912 2.08907 2.13969 2.12942 2.01262 2.06072 2.05539 2.06843 1.86375 1.89170 1.88623 1.89458 1.84716 2.15676 2.11734 2.00885 2.15203 2.11802 2.01310 2.07573 2.08686 2.12059 2.07499 2.08155 2.12628 1.63579 2.07917 2.10003 2.10398 2.06316 2.11801 2.10107 2.17565 2.18659 1.92019 2.09746 2.10391 2.08181 2.08926 2.11768 2.07615 2.05109 2.06604 1.66227 1.94043 1.85068 1.93874 1.91929 1.89607 1.91853 1.84136 1.92121 1.93107 1.91534 1.92322 1.92979 2.64968 2.15168 1.99832 2.13278 2.15502 1.99616 2.13168 1.18229 3.04572 -0.12581 -0.15285 2.95881 -3.04791 0.12050 0.15029 -2.96448 0.34086 2.47335 -1.82688 -0.08907 3.08471 -0.34251 -2.46364 1.82382 0.09352 -3.07692 0.70919 -2.47910 2.95244 -0.23586 -1.30388 1.79101 -3.10899 0.02942 0.00843 -3.13634 3.09383 -0.00153 -0.06999 3.11783 -3.12359 -0.01024 0.00835 3.12170 1.35062 -1.78185 -3.10091 -0.00702 0.03176 3.12564 -0.00682 3.13725 3.13802 -0.00110 -0.00126 3.13784 -3.11386 0.02525 0.94016 -0.01772 3.12811 3.08400 -0.05335 -0.05137 3.10536 3.13040 0.00395 3.03594 -0.10984 -1.65572 1.49008 3.09450 -0.06188 1.06842 -3.12912 -1.04532 3.09109 -1.12682 1.01134 -2.10032 -0.08115 2.04395 1.60647 -2.61763 0.55038 0.00001 -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 0.00001 -0.00000 -0.00001 0.00001 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 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 -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 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1.60721 -2.61809 0.54983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.002869 0.000740 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.219731e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 405 A 383 A 383 655 405 80 79 1812.3851005891 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 -0.0290985567 0.000000 2.440267 0.000000 2.444927 2.600178 0.000000 1.210714 3.526976 3.526258 0.000000 2.806855 1.511880 1.513474 4.011064 0.000000 5.010132 2.847933 3.769076 6.187859 2.541569 0.000000 4.872283 3.683146 2.813004 6.031213 2.578982 2.326674 0.000000 6.296878 4.191023 4.904553 7.467070 3.842824 1.384185 2.739215 0.000000 4.810088 2.414134 4.044939 5.932153 2.606457 1.090855 3.279334 2.185395 0.000000 6.185191 4.817185 4.193792 7.334162 3.872010 2.740370 1.388053 2.400505 3.828358 0.000000 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4.143496 4.444455 3.600929 3.742069 0.000000 7.137722 5.415067 5.314040 8.289778 4.435068 3.766477 4.148373 3.965114 4.080638 4.350126 4.659324 4.260770 4.381931 4.978870 4.859041 3.871202 3.699817 1.085171 0.000000 6.329414 5.260667 4.106606 7.435061 3.868209 4.144550 3.280373 4.562442 4.727950 3.778105 3.281470 4.400152 5.378205 4.118880 5.134683 3.508661 3.308706 1.399618 2.205417 0.000000 7.867393 6.321624 5.664482 9.051323 5.141450 4.161718 3.646731 3.839838 4.937482 3.264424 4.123735 3.372035 4.424649 3.474885 3.673929 4.077693 4.833848 1.395871 2.208149 2.290197 0.000000 8.772921 6.978158 6.700792 9.976957 5.986223 4.488389 4.459600 3.822284 5.204089 3.794668 5.132528 3.420545 4.100277 4.038349 3.396355 4.768106 5.707855 2.357228 2.695631 3.538675 1.329798 0.000000 5.749838 4.927715 3.772377 6.773833 3.589174 4.518832 3.886902 5.251550 4.855618 4.710689 3.733932 5.339154 6.044738 5.160333 6.188905 3.794986 2.746896 2.354171 2.689377 1.315921 3.526952 4.686216 0.000000 8.014870 6.754503 5.662511 9.166076 5.455131 4.735678 3.574850 4.404896 5.645532 3.082689 3.817584 3.583732 5.134819 2.899333 3.814434 4.379104 5.314846 2.320684 3.324299 2.543720 1.265100 2.235560 3.855457 0.000000 6.598206 5.812534 4.199115 7.668939 4.335043 4.678617 3.174264 4.959977 5.438522 3.532840 2.911091 4.453650 5.879689 3.546744 5.103203 3.848189 4.065213 2.320631 3.323105 1.271708 2.533831 3.860159 2.232878 2.112545 0.000000 9.791535 8.053459 7.653483 10.992875 7.060048 5.434208 5.159961 4.524151 6.252557 4.184813 5.802733 3.789966 4.737694 4.125757 3.374054 5.702040 6.928596 3.642069 4.103532 4.631263 2.350121 1.418362 5.875218 2.603004 4.631074 0.000000 9.483371 7.823978 7.351689 10.671751 6.850916 5.182212 4.687260 4.179821 6.106783 3.528732 5.333621 3.185134 4.488327 3.324020 2.623047 5.386892 6.910351 4.010386 4.603601 4.821447 2.680357 2.085588 6.103336 2.592080 4.627802 1.100188 0.000000 10.495951 8.599731 8.468757 11.704977 7.738369 5.874258 5.950483 4.838604 6.596381 4.937809 6.693356 4.274273 4.804666 4.973834 3.705520 6.351791 7.589670 4.374205 4.614703 5.512031 3.230576 2.017492 6.694991 3.672565 5.645425 1.095484 1.798228 0.000000 10.376716 8.788741 8.128035 11.562764 7.677573 6.302131 5.755089 5.498180 7.137811 4.845713 6.240229 4.689030 5.792127 4.610563 4.317055 6.409586 7.480022 3.976639 4.541908 4.797095 2.669526 2.083984 6.050271 2.620034 4.646891 1.099639 1.786856 1.797302 0.000000 5.326400 5.145352 3.399590 6.211019 3.770296 5.318021 4.269525 6.174125 5.662145 5.276454 3.752221 6.158217 7.071548 5.593173 7.055296 4.316910 3.120599 3.652585 4.105458 2.356758 4.637685 5.893639 1.427358 4.649832 2.623521 6.960924 7.062543 7.865747 7.053835 0.000000 5.240317 5.242730 3.747079 6.004732 4.055761 5.841973 5.089838 6.829500 5.999372 6.185886 4.608130 6.984174 7.666186 6.591383 7.922535 4.908825 3.240875 4.371451 4.601902 3.224017 5.505092 6.698408 2.017771 5.651525 3.684092 7.851734 8.016211 8.701845 7.967108 1.094847 0.000000 4.490055 4.514023 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7.886520 4.511368 4.040533 7.542643 7.408133 7.238756 8.400089 9.037411 6.745574 8.802023 7.749917 10.095471 9.823612 10.605337 10.853386 6.732770 6.616562 6.049974 7.763417 1.105517 0.000000 1.505162 2.863696 1.267764 2.379720 2.384428 4.745924 3.965516 5.939693 4.850388 5.318402 3.409468 6.181169 6.852332 5.857721 7.236401 3.617227 3.081358 6.164694 6.482511 5.293535 6.930265 7.962025 4.800567 6.906721 5.364796 8.912244 8.582224 9.718998 9.389208 4.207358 4.317868 3.239137 5.006926 2.541389 3.512916 0.000000 2.204741 3.959104 2.078542 2.606001 3.424893 5.736152 4.642764 6.859225 5.919802 5.946428 3.888223 6.949486 7.816258 6.324052 7.968491 4.533389 4.038920 6.865472 7.282274 5.847407 7.571514 8.678845 5.342720 7.395676 5.734427 9.560786 9.193619 10.429672 9.952359 4.492083 4.591257 3.492079 5.114742 3.511925 4.373584 1.105488 0.000000 C13H15BN3O5(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 0 288.96719999999993 AuxInfo=1/0/N:12,8,10,6,7,34,36,1,5,2,3,16,4;26,30,18,21,20,24,25,22,23/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3N2N2O1B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s18;s18;s21;s20;s21;s20;s22;s26;s26;s26;s23;s30;s30;s30;s1s2;s34;s1s3;s36;/rC:-4.6787,-.1226,.1418;-2.8755,-1.2806,-1.0253;-2.4117,.5603,.7514;-5.869,.0468,.2849;-1.9335,-.2608,-.4267;-.1361,-2.0214,-.7856;.0464,-.7473,1.1527;1.0278,-2.7091,-.488;-.7472,-2.2228,-1.6664;1.2139,-1.4033,1.5177;-.3994,.0544,1.7424;1.7133,-2.3985,.6856;1.3864,-3.48,-1.17;1.7271,-1.1078,2.4316;2.6315,-2.9296,.9447;-.6062,-1.0613,.0264;-1.5751,.5057,-1.3177;2.1336,.9687,-1.1309;2.0145,.7364,-2.1842;1.312,1.8438,-.4111;3.1522,.4845,-.3086;4.0401,-.3767,-.797;.3226,2.4683,-1.0134;3.2421,.8354,.9035;1.5142,2.0484,.8277;5.0894,-.7936,.0613;4.6952,-1.3106,.9489;5.7075,-1.4801,-.5276;5.6933,.0634,.3931;-.5707,3.2485,-.2192;-1.2669,3.7083,-.9281;-1.1232,2.599,.4762;-.0218,4.0253,.3315;-4.1146,-1.1589,-.7891;-4.8683,-1.8338,-1.2346;-3.6618,.6425,.9454;-4.0924,1.2707,1.7467; 0.5356774 0.1794723 0.1505640 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= 401 401 401 401 401 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1068.45063066480 -1068.45063066 1 0.7565 1.058620114741e+03 -6.116424634429e+03 2.176997886991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572525936 LenY= 1572361470 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. 11202 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= 4.83D-14 1.00D-09 XBig12= 2.60D+02 5.37D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.83D-14 1.00D-09 XBig12= 4.60D+01 9.50D-01. 111 vectors produced by pass 2 Test12= 4.83D-14 1.00D-09 XBig12= 3.77D+00 3.86D-01. 111 vectors produced by pass 3 Test12= 4.83D-14 1.00D-09 XBig12= 7.03D-02 2.33D-02. 111 vectors produced by pass 4 Test12= 4.83D-14 1.00D-09 XBig12= 1.03D-03 5.81D-03. 111 vectors produced by pass 5 Test12= 4.83D-14 1.00D-09 XBig12= 1.03D-05 4.09D-04. 111 vectors produced by pass 6 Test12= 4.83D-14 1.00D-09 XBig12= 9.02D-08 2.96D-05. 74 vectors produced by pass 7 Test12= 4.83D-14 1.00D-09 XBig12= 7.85D-10 3.77D-06. 17 vectors produced by pass 8 Test12= 4.83D-14 1.00D-09 XBig12= 9.62D-12 3.87D-07. 3 vectors produced by pass 9 Test12= 4.83D-14 1.00D-09 XBig12= 9.47D-14 1.95D-08. 3 vectors produced by pass 10 Test12= 4.83D-14 1.00D-09 XBig12= 1.32D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 874 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.11 Bohr**3. 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Gaussian 16 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C13H15BN3O5)] 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 0 288.96719999999993 AuxInfo=1/0/N:12,8,10,6,7,34,36,1,5,2,3,16,4;26,30,18,21,20,24,25,22,23/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3N2N2O1B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s18;s18;s21;s20;s21;s20;s22;s26;s26;s26;s23;s30;s30;s30;s1s2;s34;s1s3;s36;/rC:4.041,.006,.5195;2.3477,1.4006,-.5495;1.7254,-.7163,.8261;5.2144,-.217,.7174;1.3499,.3147,-.2164;-.3929,2.157,-.3835;-.7405,.5613,1.2738;-1.5679,2.81,-.0536;.2871,2.497,-1.1657;-1.9247,1.1713,1.6639;-.3514,-.3443,1.7403;-2.346,2.312,.9906;-1.8633,3.6997,-.6098;-2.5108,.7301,2.4688;-3.2751,2.8116,1.2726;.0012,1.0551,.2742;1.0524,-.2702,-1.2553;-2.6649,-.6632,-1.4304;-2.4617,-.249,-2.4126;-1.9122,-1.6741,-.8217;-3.7383,-.308,-.6119;-4.5752,.6494,-1.0011;-.8867,-2.2059,-1.4519;-3.9261,-.868,.5068;-2.2123,-2.092,.3413;-5.6828,.9328,-.1617;-5.3524,1.2719,.8314;-6.245,1.7294,-.6611;-6.3208,.046,-.0359;-.0671,-3.1385,-.7478;.6763,-3.4817,-1.4745;.4376,-2.6387,.0925;-.6664,-3.987,-.3887;3.5632,1.2065,-.248;4.3573,1.9307,-.5072;2.9556,-.8643,1.0941;3.3152,-1.6367,1.7984; chk=14_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 12 14 14 16 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 12.0000000 14.0030740 14.0030740 15.9949146 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 0 2 2 0 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 3.6000000 4.5500000 4.5500000 5.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_p_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1017 A 892 A 892 1377 1017 80 79 1812.3851005891 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 -0.0290985567 0.000000 2.440267 0.000000 2.444927 2.600178 0.000000 1.210714 3.526976 3.526258 0.000000 2.806855 1.511880 1.513474 4.011064 0.000000 5.010132 2.847933 3.769076 6.187859 2.541569 0.000000 4.872283 3.683146 2.813004 6.031213 2.578982 2.326674 0.000000 6.296878 4.191023 4.904553 7.467070 3.842824 1.384185 2.739215 0.000000 4.810088 2.414134 4.044939 5.932153 2.606457 1.090855 3.279334 2.185395 0.000000 6.185191 4.817185 4.193792 7.334162 3.872010 2.740370 1.388053 2.400505 3.828358 0.000000 4.572336 3.946333 2.299430 5.660496 2.675385 3.281562 1.090472 3.827231 4.114130 2.185854 0.000000 6.806862 5.023326 5.076824 7.976885 4.371082 2.393047 2.392299 1.394154 3.408392 1.390027 3.405375 0.000000 7.055391 4.798093 5.868652 8.197252 4.683785 2.143155 3.828576 1.090006 2.525759 3.400921 4.915543 2.172519 0.000000 6.873803 5.758874 4.768166 7.977637 4.720994 3.828401 2.142559 3.402546 4.915255 1.089029 2.519455 2.171350 4.326131 0.000000 7.871675 6.076756 6.135980 9.030623 5.462851 3.387923 3.389442 2.161733 4.328216 2.160417 4.327396 1.091920 2.515011 2.519491 0.000000 4.180913 2.510747 2.532778 5.384374 1.614902 1.342428 1.339031 2.376886 2.057769 2.377789 2.057206 2.757303 3.354378 3.351398 3.849221 0.000000 3.486798 2.228811 2.232452 4.606145 1.228768 2.956372 3.209614 4.218764 2.872518 4.411595 3.309029 4.822941 4.967680 5.250232 5.883422 2.280494 0.000000 7.015575 5.491941 4.936470 8.178942 4.306840 3.769808 3.537728 3.893919 4.332601 3.672574 3.937921 3.848999 4.511253 4.143496 4.444455 3.600929 3.742069 0.000000 7.137722 5.415067 5.314040 8.289778 4.435068 3.766477 4.148373 3.965114 4.080638 4.350126 4.659324 4.260770 4.381931 4.978870 4.859041 3.871202 3.699817 1.085171 0.000000 6.329414 5.260667 4.106606 7.435061 3.868209 4.144550 3.280373 4.562442 4.727950 3.778105 3.281470 4.400152 5.378205 4.118880 5.134683 3.508661 3.308706 1.399618 2.205417 0.000000 7.867393 6.321624 5.664482 9.051323 5.141450 4.161718 3.646731 3.839838 4.937482 3.264424 4.123735 3.372035 4.424649 3.474885 3.673929 4.077693 4.833848 1.395871 2.208149 2.290197 0.000000 8.772921 6.978158 6.700792 9.976957 5.986223 4.488389 4.459600 3.822284 5.204089 3.794668 5.132528 3.420545 4.100277 4.038349 3.396355 4.768106 5.707855 2.357228 2.695631 3.538675 1.329798 0.000000 5.749838 4.927715 3.772377 6.773833 3.589174 4.518832 3.886902 5.251550 4.855618 4.710689 3.733932 5.339154 6.044738 5.160333 6.188905 3.794986 2.746896 2.354171 2.689377 1.315921 3.526952 4.686216 0.000000 8.014870 6.754503 5.662511 9.166076 5.455131 4.735678 3.574850 4.404896 5.645532 3.082689 3.817584 3.583732 5.134819 2.899333 3.814434 4.379104 5.314846 2.320684 3.324299 2.543720 1.265100 2.235560 3.855457 0.000000 6.598206 5.812534 4.199115 7.668939 4.335043 4.678617 3.174264 4.959977 5.438522 3.532840 2.911091 4.453650 5.879689 3.546744 5.103203 3.848189 4.065213 2.320631 3.323105 1.271708 2.533831 3.860159 2.232878 2.112545 0.000000 9.791535 8.053459 7.653483 10.992875 7.060048 5.434208 5.159961 4.524151 6.252557 4.184813 5.802733 3.789966 4.737694 4.125757 3.374054 5.702040 6.928596 3.642069 4.103532 4.631263 2.350121 1.418362 5.875218 2.603004 4.631074 0.000000 9.483371 7.823978 7.351689 10.671751 6.850916 5.182212 4.687260 4.179821 6.106783 3.528732 5.333621 3.185134 4.488327 3.324020 2.623047 5.386892 6.910351 4.010386 4.603601 4.821447 2.680357 2.085588 6.103336 2.592080 4.627802 1.100188 0.000000 10.495951 8.599731 8.468757 11.704977 7.738369 5.874258 5.950483 4.838604 6.596381 4.937809 6.693356 4.274273 4.804666 4.973834 3.705520 6.351791 7.589670 4.374205 4.614703 5.512031 3.230576 2.017492 6.694991 3.672565 5.645425 1.095484 1.798228 0.000000 10.376716 8.788741 8.128035 11.562764 7.677573 6.302131 5.755089 5.498180 7.137811 4.845713 6.240229 4.689030 5.792127 4.610563 4.317055 6.409586 7.480022 3.976639 4.541908 4.797095 2.669526 2.083984 6.050271 2.620034 4.646891 1.099639 1.786856 1.797302 0.000000 5.326400 5.145352 3.399590 6.211019 3.770296 5.318021 4.269525 6.174125 5.662145 5.276454 3.752221 6.158217 7.071548 5.593173 7.055296 4.316910 3.120599 3.652585 4.105458 2.356758 4.637685 5.893639 1.427358 4.649832 2.623521 6.960924 7.062543 7.865747 7.053835 0.000000 5.240317 5.242730 3.747079 6.004732 4.055761 5.841973 5.089838 6.829500 5.999372 6.185886 4.608130 6.984174 7.666186 6.591383 7.922535 4.908825 3.240875 4.371451 4.601902 3.224017 5.505092 6.698408 2.017771 5.651525 3.684092 7.851734 8.016211 8.701845 7.967108 1.094847 0.000000 4.490055 4.514023 2.427324 5.391899 3.106443 4.890265 3.608776 5.807934 5.289740 4.750327 2.932948 5.750193 6.779563 5.068368 6.699460 3.723898 2.793551 3.980848 4.515751 2.699591 4.833935 6.093900 2.079975 4.727490 2.717119 7.090791 7.025871 8.019060 7.273280 1.100304 1.795313 0.000000 6.239260 6.175546 4.230096 7.072521 4.753935 6.150077 4.843175 6.864751 6.599691 5.692443 4.230964 6.663404 7.782483 5.815263 7.469017 5.129134 4.185675 4.015785 4.614301 2.662523 4.798086 6.095045 2.086019 4.599511 2.552137 7.029897 7.148624 7.991969 6.954261 1.099100 1.799289 1.807884 0.000000 1.502885 1.267259 2.868542 2.384300 2.386385 4.070929 4.610142 5.379345 3.638741 5.811499 4.656486 6.138005 5.982728 6.670906 7.186836 3.603201 3.082112 6.609290 6.565317 6.213431 7.465792 8.192099 5.735431 7.807876 6.677096 9.250425 8.980889 9.830800 9.954146 5.684056 5.640719 4.966945 6.699415 0.000000 2.204215 2.078746 3.963727 2.616598 3.426394 4.757217 5.570821 6.007281 4.161861 6.689835 5.692019 6.879209 6.468023 7.580790 7.886520 4.511368 4.040533 7.542643 7.408133 7.238756 8.400089 9.037411 6.745574 8.802023 7.749917 10.095471 9.823612 10.605337 10.853386 6.732770 6.616562 6.049974 7.763417 1.105517 0.000000 1.505162 2.863696 1.267764 2.379720 2.384428 4.745924 3.965516 5.939693 4.850388 5.318402 3.409468 6.181169 6.852332 5.857721 7.236401 3.617227 3.081358 6.164694 6.482511 5.293535 6.930265 7.962025 4.800567 6.906721 5.364796 8.912244 8.582224 9.718998 9.389208 4.207358 4.317868 3.239137 5.006926 2.541389 3.512916 0.000000 2.204741 3.959104 2.078542 2.606001 3.424893 5.736152 4.642764 6.859225 5.919802 5.946428 3.888223 6.949486 7.816258 6.324052 7.968491 4.533389 4.038920 6.865472 7.282274 5.847407 7.571514 8.678845 5.342720 7.395676 5.734427 9.560786 9.193619 10.429672 9.952359 4.492083 4.591257 3.492079 5.114742 3.511925 4.373584 1.105488 0.000000 C13H15BN3O5(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 0 288.96719999999993 AuxInfo=1/0/N:12,8,10,6,7,34,36,1,5,2,3,16,4;26,30,18,21,20,24,25,22,23/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;3.3,4.3,5.3,6.1,7.1/rA:37nC3N2N2O1B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s18;s18;s21;s20;s21;s20;s22;s26;s26;s26;s23;s30;s30;s30;s1s2;s34;s1s3;s36;/rC:-4.6787,-.1226,.1418;-2.8755,-1.2806,-1.0253;-2.4117,.5603,.7514;-5.869,.0468,.2849;-1.9335,-.2608,-.4267;-.1361,-2.0214,-.7856;.0464,-.7473,1.1527;1.0278,-2.7091,-.488;-.7472,-2.2228,-1.6664;1.2139,-1.4033,1.5177;-.3994,.0544,1.7424;1.7133,-2.3985,.6856;1.3864,-3.48,-1.17;1.7271,-1.1078,2.4316;2.6315,-2.9296,.9447;-.6062,-1.0613,.0264;-1.5751,.5057,-1.3177;2.1336,.9687,-1.1309;2.0145,.7364,-2.1842;1.312,1.8438,-.4111;3.1522,.4845,-.3086;4.0401,-.3767,-.797;.3226,2.4683,-1.0134;3.2421,.8354,.9035;1.5142,2.0484,.8277;5.0894,-.7936,.0613;4.6952,-1.3106,.9489;5.7075,-1.4801,-.5276;5.6933,.0634,.3931;-.5707,3.2485,-.2192;-1.2669,3.7083,-.9281;-1.1232,2.599,.4762;-.0218,4.0253,.3315;-4.1146,-1.1589,-.7891;-4.8683,-1.8338,-1.2346;-3.6618,.6425,.9454;-4.0924,1.2707,1.7467; 0.5356774 0.1794723 0.1505640 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= 999 999 999 999 999 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1069.09051379478 -1069.22468016615 -0.134166371361 -1069.63859319272 -0.413913026573 -1069.63956563800 -0.000972445280 -1069.63960361090 -0.000037972898 -1069.63963174134 -0.000028130443 -1069.63963274933 -0.000001007991 -1069.63963304545 -0.000000296122 -1069.63963311257 -0.000000067117 -1069.63963315006 -0.000000037489 -1069.63963318122 -0.000000031158 -1069.63963321309 -0.000000031876 -1069.63963325375 -0.000000040659 -1069.63963328966 -0.000000035911 -1069.63963331099 -0.000000021328 -1069.63963331770 -0.000000006713 -1069.63963331871 -0.000000001007 -1069.63963331905 -0.000000000338 -1069.63963331921 -0.000000000165 -1069.63963331926 -0.000000000045 -1069.63963331933 -0.000000000071 -1069.63963332 21 0.7571 1.064559706039e+03 -6.124543870053e+03 2.177988528662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570773728 LenY= 1569738422 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 C N N O 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 13 14 14 17 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 -0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00003 -0.00019 0.00002 0.00001 -0.00019 -0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00848 -0.00150 -0.02058 -0.01854 0.01678 0.01381 0.15915 0.15478 0.00183 0.00007 -0.00003 0.00013 0.00226 -0.00004 0.00005 0.00016 0.00000 -0.00000 -0.00000 0.00000 -0.00118 -0.00183 -0.01271 -0.00050 0.01879 -0.03354 -0.21372 0.02325 0.03308 -0.21609 -0.07999 -0.03205 0.00071 -0.12644 0.03504 0.00412 0.05065 -9.53113 -6.68535 -23.13659 -20.84500 -10.17080 -8.37296 -96.47357 -93.82962 2.05645 0.30902 -0.14249 0.56348 2.54132 -0.17514 0.24038 0.72600 0.00224 -0.00253 -0.00349 0.00606 -0.00042 -0.00065 -0.00453 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-4.0E-4 -4.0E-4 8.0E-4 -0.056 -0.052 0.108 -0.02 -0.019 0.039 -0.019 -0.017 0.036 1 C 13 -0.2015 -0.1992 0.959 -0.5476 0.8347 0.0583 0.8121 0.5134 0.2772 -7.0E-4 -5.0E-4 0.0012 -0.026 -0.02 0.047 -0.009 -0.007 0.017 -0.009 -0.007 0.016 2 N 14 -0.0161 0.0548 0.9984 -0.3205 0.9455 -0.057 0.9471 0.3209 -0.0024 -0.0014 -0.0013 0.0028 -0.056 -0.051 0.107 -0.02 -0.018 0.038 -0.019 -0.017 0.036 3 N 14 -0.1766 0.9796 0.0958 -0.0853 -0.1122 0.99 0.9806 0.1666 0.1034 -4.0E-4 -1.0E-4 5.0E-4 0.026 0.01 -0.036 0.009 0.004 -0.013 0.009 0.003 -0.012 4 O 17 -0.3891 0.2266 0.8929 -0.3643 0.8524 -0.3751 0.8461 0.4712 0.2491 -0.0013 -0.0012 0.0026 -0.229 -0.213 0.442 -0.082 -0.076 0.158 -0.076 -0.071 0.147 5 B 11 -0.2957 -0.3256 0.8981 0.8106 -0.583 0.0556 0.5055 0.7444 0.4363 -0.0017 -8.0E-4 0.0025 -0.224 -0.111 0.335 -0.08 -0.04 0.119 -0.075 -0.037 0.112 6 C 13 -0.0285 0.1609 0.9866 0.7585 -0.6393 0.1262 0.651 0.7519 -0.1038 -0.0037 -0.0026 0.0063 -0.494 -0.353 0.846 -0.176 -0.126 0.302 -0.165 -0.118 0.282 7 C 13 -0.0467 -0.2809 0.9586 0.9354 -0.349 -0.0567 0.3505 0.894 0.279 -0.0014 -0.0012 0.0026 -0.189 -0.158 0.347 -0.068 -0.056 0.124 -0.063 -0.053 0.116 8 C 13 -0.214 -0.3884 0.8963 0.8068 -0.5875 -0.062 0.5507 0.7099 0.439 -9.0E-4 -7.0E-4 0.0016 -0.468 -0.383 0.851 -0.167 -0.137 0.304 -0.156 -0.128 0.284 9 H 1 0.1631 0.1778 0.9705 0.8839 -0.4633 -0.0637 0.4383 0.8682 -0.2327 -0.004 -0.0028 0.0068 -0.539 -0.373 0.912 -0.192 -0.133 0.325 -0.18 -0.124 0.304 10 C 13 0.1135 0.3462 0.9313 -0.6527 0.7327 -0.1929 0.7491 0.586 -0.3091 -0.0042 -0.0032 0.0074 -2.251 -1.7 3.95 -0.803 -0.606 1.41 -0.751 -0.567 1.318 11 H 1 -0.1105 -0.0348 0.9933 0.9592 -0.2653 0.0975 0.2602 0.9635 0.0627 -0.0022 -0.0017 0.004 -0.3 -0.231 0.531 -0.107 -0.082 0.189 -0.1 -0.077 0.177 12 C 13 -0.1561 -0.3288 0.9314 0.9568 -0.2847 0.0598 0.2455 0.9005 0.359 -9.0E-4 -8.0E-4 0.0017 -0.476 -0.424 0.9 -0.17 -0.151 0.321 -0.159 -0.142 0.3 13 H 1 0.3068 0.4437 0.842 0.8963 -0.4323 -0.0988 0.3201 0.785 -0.5304 -0.0044 -0.003 0.0074 -2.341 -1.595 3.937 -0.835 -0.569 1.405 -0.781 -0.532 1.313 14 H 1 0.2199 0.0197 0.9753 0.9729 -0.078 -0.2177 0.0718 0.9968 -0.0363 -0.0018 -0.0016 0.0034 -0.942 -0.855 1.798 -0.336 -0.305 0.641 -0.314 -0.285 0.6 15 H 1 -0.1037 -0.1725 0.9795 0.7159 -0.6966 -0.0469 0.6905 0.6964 0.1958 -0.0022 -0.0017 0.0038 -0.083 -0.065 0.148 -0.03 -0.023 0.053 -0.028 -0.022 0.049 16 N 14 -0.5217 0.0665 0.8505 -0.2698 0.9329 -0.2385 0.8093 0.3539 0.4688 -0.0016 -0.0015 0.0031 -0.878 -0.788 1.666 -0.313 -0.281 0.595 -0.293 -0.263 0.556 17 H 1 0.7152 0.658 -0.2357 0.1582 0.176 0.9716 -0.6808 0.7322 -0.0218 -0.0409 -0.0045 0.0453 -5.485 -0.6 6.085 -1.957 -0.214 2.171 -1.829 -0.2 2.03 18 C 13 0.6763 0.698 -0.2354 0.7299 -0.6781 0.0865 0.0992 0.2304 0.968 -0.0068 -0.0016 0.0084 -3.611 -0.862 4.473 -1.289 -0.308 1.596 -1.205 -0.288 1.492 19 H 1 0.6251 0.7456 -0.2309 0.7488 -0.6563 -0.0922 0.2203 0.1152 0.9686 -0.0472 -0.009 0.0562 -6.331 -1.21 7.541 -2.259 -0.432 2.691 -2.112 -0.404 2.515 20 C 13 0.5964 0.7584 -0.2629 0.8026 -0.5582 0.2103 -0.0127 0.3364 0.9416 -0.0448 -0.0068 0.0517 -6.017 -0.919 6.936 -2.147 -0.328 2.475 -2.007 -0.306 2.314 21 C 13 0.5602 0.7838 -0.2681 0.7187 -0.299 0.6278 -0.4119 0.5444 0.7308 -0.0959 -0.0687 0.1646 6.94 4.974 -11.913 2.476 1.775 -4.251 2.315 1.659 -3.974 22 O 17 0.5949 0.7813 -0.1886 0.5856 -0.582 -0.5642 0.5506 -0.2252 0.8038 -0.1102 -0.0773 0.1875 7.971 5.596 -13.567 2.844 1.997 -4.841 2.659 1.867 -4.525 23 O 17 0.1639 0.206 0.9647 0.5432 0.7975 -0.2626 0.8234 -0.5671 -0.0187 -1.0614 -0.9505 2.012 76.804 68.78 -145.585 27.406 24.542 -51.948 25.619 22.943 -48.562 24 O 17 0.0732 0.227 0.9711 0.5597 0.7966 -0.2284 0.8255 -0.5602 0.0688 -1.2111 -1.0899 2.301 87.635 78.863 -166.498 31.27 28.14 -59.411 29.232 26.306 -55.538 25 O 17 0.5396 0.7809 -0.3148 0.4781 0.0235 0.878 0.693 -0.6243 -0.3606 -0.0064 -0.0025 0.0089 -0.863 -0.33 1.193 -0.308 -0.118 0.426 -0.288 -0.11 0.398 26 C 13 0.6988 0.4984 0.5132 -0.4515 -0.2491 0.8568 -0.5549 0.8304 -0.051 -0.0054 -0.0044 0.0099 -2.888 -2.374 5.262 -1.03 -0.847 1.877 -0.963 -0.792 1.755 27 H 1 0.5592 0.7739 -0.2973 0.4011 0.0613 0.914 0.7255 -0.6304 -0.2761 -0.0025 -0.0017 0.0042 -1.345 -0.9 2.245 -0.48 -0.321 0.801 -0.449 -0.3 0.749 28 H 1 0.0362 -0.4293 0.9024 0.3216 0.86 0.3962 0.9462 -0.2759 -0.1692 -0.0053 -0.0043 0.0096 -2.813 -2.285 5.098 -1.004 -0.815 1.819 -0.938 -0.762 1.7 29 H 1 0.589 0.7352 -0.3356 -0.1913 0.5302 0.826 0.7852 -0.4223 0.4529 -0.0068 -0.0029 0.0097 -0.918 -0.384 1.302 -0.328 -0.137 0.465 -0.306 -0.128 0.434 30 C 13 0.6012 0.7655 -0.2294 -0.1685 0.4021 0.9 0.7812 -0.5024 0.3707 -0.0027 -0.0018 0.0045 -1.447 -0.974 2.421 -0.516 -0.348 0.864 -0.483 -0.325 0.808 31 H 1 0.0895 0.7786 0.621 -0.1849 -0.5997 0.7786 0.9787 -0.1846 0.0903 -0.0051 -0.0044 0.0095 -2.734 -2.346 5.081 -0.976 -0.837 1.813 -0.912 -0.783 1.695 32 H 1 -0.5889 -0.2702 0.7617 0.5548 0.5503 0.6241 -0.5878 0.7901 -0.1741 -0.0064 -0.005 0.0114 -3.41 -2.672 6.082 -1.217 -0.953 2.17 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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)|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) GINC-NODO02 BPR 2024-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1069.6396333 S2=0.757103 S2-1=0. S2A=0.750035 RMSD=1.579e-09 Dipole=-2.8177047,1.2243605,0.1556449 Quadrupole=-11.4308298,9.8771594,1.5536704,-9.9431946,-2.8299912,2.3964575 PG=C01 [X(C13H15B1N3O5)] 0 4.0409542603 0.0059983322 0.5195075426 0 2.3477045628 1.4006165041 -0.5495336327 0 1.725361087 -0.7163055409 0.8260596377 0 5.2143940594 -0.2169786245 0.7173659987 0 1.3499343368 0.3146796465 -0.2164030038 0 -0.3929252458 2.1569870095 -0.383480101 0 -0.7404532487 0.561314276 1.2737653344 0 -1.5679320894 2.810042083 -0.053562798 0 0.2870778705 2.4970469453 -1.1657331923 0 -1.9247119494 1.1712696015 1.6638647371 0 -0.3514465453 -0.3442991778 1.7403126355 0 -2.3460461444 2.3120152428 0.9905502147 0 -1.8632534923 3.6997250591 -0.6097662768 0 -2.5107874515 0.7300739067 2.4687529798 0 -3.2750963944 2.8116250415 1.2725877125 0 0.0012442336 1.0550991231 0.2742323424 0 1.0523671751 -0.2702037838 -1.2552656162 0 -2.6648811843 -0.6632242553 -1.4304174874 0 -2.4616997828 -0.2490481809 -2.4126456165 0 -1.9122002458 -1.6740811526 -0.8216730474 0 -3.7383266169 -0.3079696071 -0.6119028094 0 -4.5751865295 0.6493913185 -1.001118602 0 -0.8867015119 -2.2058639793 -1.4519161136 0 -3.9261086108 -0.8680096082 0.5068339019 0 -2.2122737529 -2.092026416 0.3413052036 0 -5.6827927774 0.9327633084 -0.1616781694 0 -5.3523670188 1.2719255391 0.8313981115 0 -6.2450159687 1.729359734 -0.6611021607 0 -6.3208122031 0.0460236398 -0.0358585868 0 -0.0671429903 -3.1385302199 -0.7477802544 0 0.6763390844 -3.4817144935 -1.4745193654 0 0.4376302837 -2.6386722393 0.0924666925 0 -0.6664362648 -3.9870026085 -0.3886655264 0 3.5631767632 1.206527577 -0.2480341109 0 4.357293885 1.9306596944 -0.5072218337 0 2.9555979328 -0.8642558929 1.0941134954 0 3.3152244346 -1.6367502821 1.7984041547