Gaussian 16 GINC-GRA93 AHAACK A3 GS Solvated OptFreq Ehigh ES64L-G16RevC.01 19-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 25 25 50 50 370 (5D, 7F) 6-311++G(d,p) 69 69 C1[X(C5H12N5O3)] C1[X(C5H12N5O3)] RB3LYP 6-311++G(d,p) FOpt #p opt freq rb3lyp/6-311++g(d,p) scrf=(solvent=water,PCM) empiricaldispersion=GD3 178.08520000000001 1 1 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=/project/6006388/ahaack/AbInitio/02_Adenine/iochem/A3_Solv_OptFreqEhigh.log chk=A3_Solv_OptFreqEhigh.chk mem=4096MB nprocshared=8 #p opt freq rb3lyp/6-311++g(d,p) scrf=(solvent=water,PCM) empiricaldis 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=4,6=6,7=1111,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,116=1,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=4,6=6,7=1111,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 A3 GS Solvated OptFreq Ehigh 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 12 12 12 14 1 1 14 12 14 14 1 12 14 1 1 1 16 1 1 16 1 1 16 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 14.0030740 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 0 0 2 1 1 2 0 2 2 1 0 2 1 1 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16.c01/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 1 1 1 2 2 3 3 3 4 5 7 8 8 8 9 10 10 12 13 13 15 16 17 17 20 20 23 23 2 4 9 7 12 4 6 7 5 23 19 9 10 11 16 12 21 13 14 15 20 23 18 19 21 22 24 25 1.3887 1.3574 1.3623 1.3753 1.4163 1.3938 1.0799 1.302 1.0114 1.8176 1.4838 1.3676 1.2983 1.0844 1.0133 1.3656 1.4933 1.3235 1.0107 1.0109 1.582 1.8769 0.96 0.96 0.96 0.96 0.96 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 7 4 4 6 1 1 3 4 2 2 3 9 9 10 1 1 8 8 8 12 2 2 10 12 12 14 13 9 18 15 15 21 10 5 5 5 16 16 24 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 16 17 20 20 20 21 23 23 23 23 23 23 4 9 9 7 12 12 6 7 7 3 5 5 23 3 19 19 10 11 11 8 16 16 12 21 21 10 13 13 14 15 15 20 23 19 21 22 22 20 16 24 25 24 25 25 106.1814 121.3742 132.4443 110.3291 118.159 131.5118 121.1117 112.7084 126.1799 105.8103 128.219 125.9703 114.8056 104.9707 106.5795 148.0439 124.8193 115.7044 119.4764 116.7564 123.2106 120.033 120.2479 127.2925 112.4553 118.6432 123.0957 118.2612 120.735 119.6784 119.5866 129.1255 117.4983 109.5 111.0992 112.3468 109.5 128.5877 103.7845 106.7332 110.6925 114.5299 111.3557 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 7 7 19 19 17 17 13 13 -1 -2 175.695 estimate D2E/DX2|estimate D2E/DX2 190.7922 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 4 4 9 9 2 2 9 9 2 2 4 4 1 1 12 12 1 1 7 7 6 6 7 7 4 4 6 6 1 3 4 4 4 2 3 10 10 11 11 9 9 11 11 1 8 8 8 21 21 8 12 2 2 10 10 12 14 13 13 9 9 9 15 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 12 12 12 12 13 13 15 15 16 16 16 20 20 2 2 2 2 4 4 4 4 9 9 9 9 7 7 7 7 12 12 12 12 4 4 4 4 7 7 7 7 5 5 23 23 23 17 17 9 9 9 9 10 10 10 10 16 16 12 12 12 12 21 21 13 13 13 13 15 15 20 20 23 23 23 21 21 7 12 7 12 3 5 3 5 8 16 8 16 3 19 3 19 10 13 10 13 1 5 1 5 2 19 2 19 23 23 16 24 25 18 18 1 16 1 16 12 21 12 21 23 23 2 13 2 13 20 20 14 15 14 15 20 20 21 22 5 24 25 10 10 0.026 -179.9531 179.986 0.0069 -0.0278 -179.8172 -179.9816 0.2291 0.0183 179.9387 179.9663 -0.1133 -0.0125 -174.8691 179.9628 5.1063 -0.0331 179.9796 179.9931 0.0058 -179.9798 -0.1843 0.022 179.8174 -0.0058 170.6513 179.9961 -9.3468 -1.3876 178.8628 1.9505 123.2922 -117.6191 114.3916 -64.3225 -0.0189 -179.942 179.9714 0.0483 -0.0078 -179.1994 -179.9977 0.8106 1.212 -178.8701 0.0339 -179.9781 179.3381 -0.674 -172.7592 7.9963 -0.0159 179.9305 179.9968 -0.0568 -3.5486 176.3983 9.3769 -113.6794 -1.9415 -117.9068 117.1746 -10.5474 114.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 383 A 370 A 576 383 877.4248285014 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 370 RedAO= T EigKep= 1.19D-06 NBF= 370 NBsUse= 369 1.00D-06 EigRej= 7.95D-07 NBFU= 369 Berny optimization. local minimum Step number 26 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00278 0.00369 0.00401 0.00789 0.00996 0.01111 0.01556 0.01712 0.01848 0.01940 0.02084 0.02123 0.02178 0.02222 0.02251 0.02370 0.02501 0.02574 0.02715 0.03224 0.03382 0.04463 0.05900 0.06864 0.08214 0.08944 0.09015 0.09201 0.09312 0.10020 0.11906 0.13229 0.14063 0.16024 0.16173 0.16460 0.16619 0.17813 0.19020 0.21302 0.22187 0.23188 0.23780 0.27336 0.28946 0.35488 0.36030 0.37638 0.42223 0.43110 0.43689 0.45614 0.46089 0.47169 0.48188 0.49766 0.50430 0.51390 0.55063 0.55348 0.55474 0.55546 0.55791 0.56423 0.62433 0.64440 0.65972 0.78679 -1.50398493e-07 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 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 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 2.61958 2.55770 2.56171 2.61395 2.68535 2.60067 2.03781 2.47873 1.92011 4.09840 3.57821 2.55358 2.47146 2.04524 1.93551 2.59777 3.77440 2.49740 1.93472 1.92414 3.86372 3.68806 1.82050 1.85349 1.84355 1.82052 1.82398 1.82399 1.86786 2.13806 2.27727 1.90451 2.05728 2.32139 2.12231 1.96393 2.19694 1.85223 2.17938 2.25158 2.19291 1.83625 2.02126 2.42559 2.17474 2.02664 2.08181 2.03535 2.08485 2.16299 2.10948 2.26616 1.90754 2.05147 2.16654 2.06518 2.10690 2.06918 2.10711 2.55660 2.39172 1.85303 1.39890 2.13932 1.84843 2.55880 1.44024 2.04014 2.03492 2.04947 2.04793 1.84144 2.67574 3.20770 0.00066 3.14146 -3.13999 0.00081 -0.00049 3.14158 3.14006 -0.00107 0.00042 -3.14106 -3.13998 0.00172 -0.00056 -3.13099 -3.14119 0.01156 -0.00177 3.13948 3.13879 -0.00313 -3.14137 -0.00028 0.00015 3.14125 0.00025 3.12654 -3.14141 -0.01513 -0.00195 3.14022 0.00301 2.04539 -2.03706 2.02179 -1.14475 -0.00071 3.14076 3.14109 -0.00062 -0.00031 -3.14000 3.14106 0.00138 0.00129 -3.14019 0.00157 -3.13971 -3.14158 0.00033 2.98254 -0.15732 -0.00594 3.13855 3.13531 -0.00338 0.08254 -3.05615 -0.14917 -1.94095 -0.00282 -2.03569 2.02398 0.15974 2.27589 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00000 0.00002 -0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -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 0.00001 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 0.00002 -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 0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00009 0.00000 -0.00005 0.00002 0.00015 0.00107 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00038 0.00005 -0.00005 0.00001 0.00047 -0.00051 -0.00001 -0.00006 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00006 -0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00010 0.00002 0.00013 -0.00015 -0.00002 0.00001 0.00002 0.00000 -0.00008 0.00008 0.00001 0.00008 -0.00010 0.00003 -0.00003 0.00000 -0.00000 -0.00002 0.00002 0.00009 0.00017 0.00005 -0.00040 -0.00012 0.00004 0.00031 0.00001 -0.00023 -0.00013 0.00012 0.00007 0.00011 -0.00042 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00006 -0.00004 0.00000 0.00002 -0.00001 0.00006 -0.00007 -0.00000 0.00001 -0.00013 0.00002 -0.00013 0.00004 0.00008 0.00004 0.00007 0.00001 -0.00001 0.00007 0.00005 -0.00005 0.00015 0.00001 0.00021 -0.00012 -0.00010 0.00015 0.00027 0.00008 -0.00025 -0.00050 0.00003 -0.00005 0.00003 -0.00004 -0.00001 0.00007 -0.00001 0.00006 0.00013 0.00021 -0.00003 -0.00006 -0.00009 -0.00012 -0.00101 -0.00094 -0.00002 0.00013 0.00002 0.00016 0.00029 0.00043 -0.00076 -0.00057 -0.00017 0.00007 -0.00031 0.00098 0.00076 -0.00003 0.00002 -0.00000 0.00003 0.00003 -0.00005 -0.00000 0.00003 -0.00000 0.00008 0.00030 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00011 -0.00004 0.00002 0.00002 -0.00021 0.00008 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00005 -0.00002 0.00006 -0.00004 0.00003 -0.00000 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00020 -0.00019 -0.00003 -0.00004 0.00008 -0.00003 0.00022 -0.00020 -0.00031 -0.00001 -0.00006 0.00008 -0.00017 -0.00003 0.00013 -0.00004 -0.00019 -0.00004 0.00024 0.00011 -0.00007 0.00000 -0.00014 -0.00001 -0.00004 -0.00001 -0.00004 0.00003 -0.00002 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00003 0.00009 0.00006 0.00011 0.00002 0.00007 -0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00006 0.00002 -0.00006 -0.00004 -0.00010 0.00008 0.00031 -0.00001 -0.00043 -0.00025 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00010 0.00010 -0.00005 -0.00010 -0.00005 -0.00010 0.00020 0.00020 0.00001 -0.00001 0.00006 0.00004 -0.00001 -0.00003 0.00006 0.00005 -0.00012 0.00009 -0.00018 -0.00011 -0.00027 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00023 0.00138 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00027 0.00001 -0.00003 0.00003 0.00026 -0.00043 -0.00000 -0.00007 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00005 -0.00000 0.00019 -0.00019 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00028 -0.00028 -0.00000 -0.00008 0.00008 -0.00003 0.00020 -0.00018 -0.00021 0.00016 -0.00000 -0.00032 -0.00029 0.00001 0.00043 -0.00003 -0.00042 -0.00018 0.00036 0.00018 0.00005 -0.00041 -0.00011 0.00002 -0.00001 -0.00003 -0.00007 -0.00003 -0.00006 0.00002 -0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00000 -0.00008 0.00004 -0.00004 0.00010 0.00019 0.00006 0.00015 -0.00002 0.00001 0.00004 0.00007 -0.00002 0.00009 0.00003 0.00015 -0.00017 -0.00020 0.00024 0.00058 0.00007 -0.00068 -0.00075 0.00004 -0.00003 0.00005 -0.00003 -0.00000 0.00008 -0.00000 0.00007 0.00023 0.00031 -0.00008 -0.00016 -0.00014 -0.00022 -0.00081 -0.00074 -0.00000 0.00012 0.00008 0.00021 0.00028 0.00040 -0.00070 -0.00052 -0.00029 0.00016 -0.00049 0.00087 0.00049 2.61959 2.55769 2.56171 2.61395 2.68536 2.60071 2.03781 2.47870 1.92012 4.09863 3.57959 2.55357 2.47146 2.04525 1.93553 2.59776 3.77467 2.49741 1.93469 1.92417 3.86398 3.68763 1.82049 1.85342 1.84354 1.82052 1.82398 1.82398 1.86787 2.13807 2.27725 1.90451 2.05727 2.32141 2.12228 1.96394 2.19696 1.85221 2.17936 2.25162 2.19286 1.83625 2.02146 2.42540 2.17474 2.02665 2.08180 2.03534 2.08481 2.16304 2.10948 2.26645 1.90726 2.05146 2.16647 2.06525 2.10687 2.06938 2.10693 2.55639 2.39189 1.85303 1.39858 2.13902 1.84844 2.55924 1.44021 2.03972 2.03474 2.04983 2.04811 1.84149 2.67533 3.20759 0.00068 3.14144 -3.14002 0.00075 -0.00052 3.14151 3.14008 -0.00107 0.00041 -3.14100 -3.14005 0.00172 -0.00056 -3.13107 -3.14115 0.01153 -0.00167 3.13967 3.13885 -0.00299 -3.14139 -0.00026 0.00018 3.14131 0.00023 3.12663 -3.14138 -0.01498 -0.00212 3.14002 0.00325 2.04597 -2.03699 2.02111 -1.14549 -0.00067 3.14073 3.14114 -0.00065 -0.00031 -3.13992 3.14106 0.00145 0.00152 -3.13988 0.00149 -3.13987 3.14147 0.00011 2.98173 -0.15806 -0.00595 3.13867 3.13539 -0.00318 0.08282 -3.05575 -0.14988 -1.94147 -0.00311 -2.03553 2.02350 0.16061 2.27638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.001289 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.457767e-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 1 1 1 2 2 3 3 3 4 5 7 8 8 8 9 10 10 12 13 13 15 16 17 17 20 20 23 23 2 4 9 7 12 4 6 7 5 23 19 9 10 11 16 12 21 13 14 15 20 23 18 19 21 22 24 25 1.3862 1.3535 1.3556 1.3832 1.421 1.3762 1.0784 1.3117 1.0161 2.1688 1.8935 1.3513 1.3078 1.0823 1.0242 1.3747 1.9973 1.3216 1.0238 1.0182 2.0446 1.9516 0.9634 0.9808 0.9756 0.9634 0.9652 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 7 4 4 6 1 1 3 4 2 2 3 9 9 10 1 1 8 8 8 12 2 2 10 12 12 14 13 9 18 15 15 21 10 5 5 5 16 16 24 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 16 17 20 20 20 21 23 23 23 23 23 23 4 9 9 7 12 12 6 7 7 3 5 5 23 3 19 19 10 11 11 8 16 16 12 21 21 10 13 13 14 15 15 20 23 19 21 22 22 20 16 24 25 24 25 25 107.0203 122.5017 130.4779 109.1204 117.8735 133.0061 121.5994 112.525 125.8756 106.125 124.869 129.006 125.6444 105.2093 115.8099 138.9761 124.6032 116.118 119.2788 116.6168 119.4532 123.93 120.8643 129.8417 109.294 117.5403 124.1338 118.3258 120.7163 118.555 120.7285 146.4827 137.0356 106.1709 80.1508 122.5739 105.9072 146.6086 82.5195 116.8912 116.5923 117.426 117.3377 105.5068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 7 19 17 13 -1 153.3087 -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 4 4 9 9 2 2 9 9 2 2 4 4 1 1 12 12 1 1 7 7 6 6 7 7 4 4 6 6 1 3 4 4 4 2 3 10 10 11 11 9 9 11 11 1 8 8 8 21 21 8 12 2 2 10 10 12 14 13 13 9 9 9 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 12 12 12 12 13 13 15 15 16 16 16 20 2 2 2 2 4 4 4 4 9 9 9 9 7 7 7 7 12 12 12 12 4 4 4 4 7 7 7 7 5 5 23 23 23 17 17 9 9 9 9 10 10 10 10 16 16 12 12 12 12 21 21 13 13 13 13 15 15 20 20 23 23 23 21 7 12 7 12 3 5 3 5 8 16 8 16 3 19 3 19 10 13 10 13 1 5 1 5 2 19 2 19 23 23 16 24 25 18 18 1 16 1 16 12 21 12 21 23 23 2 13 2 13 20 20 14 15 14 15 20 20 21 22 5 24 25 10 0.0377 179.9923 -179.9081 0.0465 -0.0278 179.999 179.9121 -0.0611 0.0241 -179.9696 -179.9077 0.0985 -0.032 -179.3923 -179.9771 0.6625 -0.1016 179.879 179.8397 -0.1796 -179.9875 -0.0158 0.0085 179.9801 0.0146 179.1373 -179.9897 -0.867 -0.1119 179.9213 0.1726 117.192 -116.7148 115.8401 -65.5891 -0.0409 179.9525 179.9711 -0.0355 -0.018 -179.9088 179.9696 0.0788 0.0737 -179.9195 0.0898 -179.8921 180.0009 0.0191 170.8871 -9.0136 -0.3406 179.8256 179.64 -0.1938 4.7293 -175.1045 -8.5471 -111.2084 -0.1615 -116.6364 115.9656 9.1524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0208016962 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.388682 0.000000 2.194570 2.124145 0.000000 1.357384 2.195800 1.393813 0.000000 2.136363 3.185409 2.149792 1.011383 0.000000 3.219513 3.179180 1.079854 2.159678 2.548042 0.000000 2.268703 1.375331 1.302030 2.244808 3.206479 2.126348 0.000000 2.324596 2.701229 4.437684 3.649186 4.222132 5.501125 4.061870 0.000000 1.362329 2.398804 3.544394 2.488853 2.910136 4.538729 3.556787 1.367582 0.000000 2.726374 2.392688 4.462150 4.062148 4.846919 5.537815 3.722959 1.298291 2.362932 0.000000 3.289417 3.785249 5.457351 4.547485 4.979350 6.504562 5.142651 1.084405 2.081505 2.060830 0.000000 2.406390 1.416309 3.521281 3.527755 4.468922 4.551180 2.545485 2.310099 2.767653 1.365580 3.295366 0.000000 3.640304 2.409307 4.266818 4.604422 5.593364 5.177765 3.051558 3.497770 4.089809 2.308263 4.368323 1.323523 0.000000 4.001854 2.632660 4.082647 4.719000 5.730259 4.849542 2.785174 4.335835 4.715460 3.236441 5.275961 2.034808 1.010676 0.000000 4.430841 3.318160 5.258876 5.504099 6.470723 6.185142 4.059712 3.786239 4.644507 2.491874 4.471546 2.024513 1.010930 1.747104 0.000000 2.096400 3.332575 4.106402 2.837567 2.907233 4.993636 4.365101 2.069830 1.013296 3.258726 2.347197 3.779478 5.100452 5.724574 5.626447 0.000000 4.419983 3.091010 3.617586 4.672546 5.637608 4.057972 2.431943 5.459485 5.474035 4.567058 6.493759 3.218205 2.598522 1.644092 3.386638 6.423384 0.000000 5.004048 3.715993 4.070506 5.181483 6.115883 4.390639 2.986415 6.064337 6.070148 5.167555 7.088357 3.847411 3.175351 2.231750 3.873482 7.005368 0.960000 0.000000 3.551140 2.292982 2.678660 3.723780 4.684838 3.202419 1.483786 4.845889 4.688905 4.123833 5.913748 2.763355 2.560522 1.848929 3.507533 5.601025 0.960000 1.567952 0.000000 4.830254 4.079028 6.186112 6.096636 6.965523 7.204856 5.141409 3.384396 4.580781 2.222527 3.702326 2.666685 2.354410 3.274603 1.582039 5.437800 4.916117 5.417786 4.904603 0.000000 4.214894 3.703712 5.824402 5.539390 6.339691 6.882620 4.922176 2.502919 3.773954 1.493256 2.747519 2.377475 2.571611 3.576465 2.125536 4.572186 5.157819 5.696337 4.964802 0.960000 0.000000 5.392613 4.670819 6.751083 6.654399 7.507552 7.760502 5.710475 3.878967 5.093903 2.817278 4.085438 3.295370 2.940196 3.787174 2.139941 5.909210 5.402667 5.980345 5.453769 0.960000 1.567952 0.000000 2.678215 4.054367 3.799689 2.422574 1.817561 4.352970 4.587499 3.832903 2.511144 4.861001 4.223943 4.993083 6.281614 6.679251 6.991643 1.876913 6.958519 7.481447 6.031437 7.082865 6.284638 7.580385 0.000000 3.331850 4.679507 4.311360 2.992718 2.286892 4.767451 5.158674 4.403532 3.135493 5.457194 4.711487 5.615633 6.896023 7.286412 7.598951 2.437321 7.534686 8.119364 6.618044 7.655371 6.855967 8.063710 0.960000 0.000000 3.318223 4.662673 4.331444 3.012621 2.336285 4.802441 5.159795 4.353579 3.098531 5.410301 4.653309 5.582014 6.862732 7.261317 7.558541 2.399314 7.519979 7.954001 6.582310 7.619568 6.798477 8.182434 0.960000 1.567952 0.000000 C5H12N5O3(1+) 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 0 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0047480 0.6220524 0.3857578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.386222 0.000000 2.181865 2.141465 0.000000 1.353478 2.202702 1.376217 0.000000 2.106363 3.184052 2.164860 1.016076 0.000000 3.208099 3.193415 1.078365 2.147574 2.583992 0.000000 2.256354 1.383244 1.311686 2.235523 3.216557 2.131017 0.000000 2.303269 2.706144 4.420994 3.615306 4.128243 5.480846 4.067436 0.000000 1.355600 2.403894 3.518451 2.460012 2.821287 4.509249 3.549178 1.351298 0.000000 2.704739 2.390714 4.464268 4.041637 4.783736 5.539236 3.738396 1.307839 2.354504 0.000000 3.270822 3.788234 5.435556 4.510658 4.872691 6.477837 5.145703 1.082297 2.070030 2.065504 0.000000 2.404752 1.421027 3.547438 3.534256 4.454747 4.576375 2.571788 2.333412 2.781272 1.374680 3.312878 0.000000 3.644044 2.423516 4.322484 4.626134 5.602303 5.237356 3.107165 3.516926 4.100726 2.315234 4.380212 1.321567 0.000000 4.022458 2.658435 4.160039 4.761634 5.774044 4.931987 2.855257 4.368062 4.741761 3.256231 5.301718 2.043757 1.023808 0.000000 4.421912 3.328171 5.313213 5.515427 6.460544 6.247386 4.119492 3.785583 4.636679 2.480716 4.460190 2.017357 1.018213 1.774899 0.000000 2.062069 3.320961 4.014683 2.741304 2.722207 4.888207 4.316385 2.102411 1.024229 3.288873 2.402548 3.805441 5.124917 5.753578 5.642731 0.000000 4.790951 3.465650 3.976854 5.037334 6.017649 4.364120 2.803265 5.837319 5.854673 4.916937 6.863138 3.564108 2.889995 1.894309 3.645327 6.786247 0.000000 5.380124 4.089496 4.434564 5.551457 6.506041 4.707594 3.351347 6.459869 6.461516 5.539597 7.479674 4.206020 3.496535 2.510945 4.180405 7.377787 0.963365 0.000000 4.021303 2.789166 3.008897 4.122658 5.083813 3.392341 1.893508 5.363862 5.188490 4.618610 6.428282 3.245882 2.949373 2.125946 3.870076 6.064456 0.980824 1.554477 0.000000 5.492178 4.772978 6.902349 6.775413 7.596722 7.920891 5.854208 3.960051 5.191503 2.862657 4.140167 3.356023 2.947618 3.816463 2.044595 6.058425 5.687530 6.179518 5.885947 0.000000 4.690565 4.139697 6.280068 6.010796 6.779481 7.330732 5.342988 3.007798 4.272648 1.997328 3.172039 2.773716 2.757831 3.746659 2.109433 5.110056 5.637759 6.192572 5.673374 0.975564 0.000000 6.078293 5.403634 7.524964 7.369509 8.169005 8.543686 6.488630 4.446088 5.708059 3.440762 4.507189 4.004124 3.598382 4.431021 2.688756 6.532056 6.265156 6.822096 6.501332 0.963379 1.547581 0.000000 3.122551 4.503861 4.232935 2.881732 2.168780 4.752726 5.044306 4.036294 2.789887 5.144361 4.312188 5.391299 6.694426 7.143287 7.354176 1.951639 7.796186 8.331376 6.933217 7.969122 7.034427 8.454509 0.000000 3.787947 5.148396 4.814032 3.506603 2.743876 5.262348 5.661406 4.593315 3.413662 5.727913 4.775936 6.016909 7.315045 7.769375 7.957999 2.544767 8.403582 8.996063 7.541942 8.522906 7.575237 8.926204 0.965211 0.000000 3.783104 5.142744 4.808689 3.501796 2.740322 5.257352 5.655597 4.590893 3.410840 5.724167 4.775228 6.011515 7.308758 7.761268 7.952579 2.543756 8.404085 8.863865 7.531955 8.503343 7.571406 9.036463 0.965213 1.536691 0.000000 C5H12N5O3(1+) 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 0 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8713805 0.5311349 0.3309892 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= 383 383 383 383 383 MxSgAt= 25 MxSgA2= 25. 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 862.9770575129 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0206557111 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 839.7220414103 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0198398070 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 847.1683068318 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0205063858 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 855.0564379818 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0207570616 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 838.8056110407 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0200284951 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 842.0946195190 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0203394713 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 839.1984854410 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0201042871 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 838.2420610482 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0200619674 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 838.2389209123 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199935517 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 836.9725407655 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0198893312 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.1612108302 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199102863 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.3882740036 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199312151 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.4183493905 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199255247 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.5339614231 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199412100 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.5907878126 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199512420 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.4974705610 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199461365 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.3390554328 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199372513 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.2232854279 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199320013 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.1505839984 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199316521 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.1950737644 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199382011 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.2766390558 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199454534 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.3626846390 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199505986 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.4105755284 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199523199 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.3907105603 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199495642 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.3753250312 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199479504 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 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 NBasis= 370 RedAO= T EigKep= 1.23D-06 NBF= 370 NBsUse= 369 1.00D-06 EigRej= 8.24D-07 NBFU= 369 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= 381 381 381 381 381 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -696.916175111028 -697.000307003091 -0.084131892064 -697.262590334690 -0.262283331599 -697.275838133085 -0.013247798394 -697.280358953965 -0.004520820880 -697.280900299418 -0.000541345454 -697.280921938506 -0.000021639088 -697.280924971709 -0.000003033202 -697.280925061483 -0.000000089775 -697.280925115077 -0.000000053594 -697.280925116057 -0.000000000980 -697.280925116419 -0.000000000361 -697.280925116435 -0.000000000016 -697.280925116434 0.000000000001 -697.280925116 14 6.955578951517e+02 -3.372564955580e+03 1.102322108507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536570148 LenY= 536423018 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 5.18115499e+00 -1.63515933e+00 1.20553129e-01 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 6 6 6 7 1 1 7 6 7 7 1 6 7 1 1 1 8 1 1 8 1 1 8 1 1 0.003016505 -0.000232398 0.000102159 -0.005992688 0.013094358 0.000846521 0.009062003 0.017036936 0.000931624 0.001762161 -0.039041464 -0.001105121 -0.004156032 0.003093517 -0.000525797 -0.000829822 0.000244371 -0.000163197 0.004264741 0.025999790 0.000875110 0.019516734 0.006986160 0.000780809 -0.027001586 -0.007489304 -0.000254891 0.044002257 0.036933871 -0.002756725 0.001111071 -0.000686469 -0.000305270 -0.010548416 -0.027561520 -0.001304127 0.018482828 0.000447990 -0.000586939 0.011243802 -0.007481771 -0.000178877 -0.002913808 0.008789753 -0.000066608 0.007707677 -0.001437185 0.000382521 -0.025303261 -0.054774416 0.001298813 0.002019998 -0.000619980 -0.002128361 0.028970678 0.009516088 -0.002177635 -0.091236605 -0.030100228 -0.000471351 0.007693494 0.012461101 0.003739027 -0.005883541 0.002864947 0.001347806 0.005692091 0.015708430 0.001041336 0.004392111 0.008417085 0.000732361 0.004927609 0.007830340 -0.000053189 0.091236605 0.017685202 (Enter /opt/software/gaussian/g16.c01/l716.exe) Closed 1 1 1 -697.355468459661 -697.355469118602 -0.000000658941 -697.355469097294 0.000000021308 -697.355469138024 -0.000000040730 -697.355469138242 -0.000000000218 -697.355469138479 -0.000000000237 -697.355469138470 0.000000000009 -697.355469138 7 6.946752474368e+02 -3.291789304856e+03 1.062403211200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536570148 LenY= 536423018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/software/gaussian/g16.c01/l716.exe) PT17847.200S 2021-05-19T12:02:59.000+02:00 5.16547452e+00 -1.26367787e+00 2.20149532e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -697.3554691 4.987E-9 2.546E-5 5.7002275,11.211933,-16.9121605,10.7652589,-6.1043207,7.1958566 C01 [X(C5H12N5O3)] 3.1237143 4.2937748 0.291411 -0.000011500 -0.000020147 0.000007816 0.000007152 0.000042454 -0.000003343 0.000010921 0.000050103 0.000007301 0.000025330 -0.000035529 -0.000004783 -0.000000911 -0.000004739 0.000004028 -0.000005795 -0.000013240 -0.000001280 -0.000004151 0.000001551 -0.000001334 0.000027227 -0.000002994 0.000003608 0.000008790 -0.000001750 -0.000001257 -0.000014313 0.000046389 0.000007376 0.000003312 0.000001914 0.000000536 -0.000035049 -0.000056443 -0.000015565 0.000018825 0.000123230 0.000006743 -0.000010787 -0.000017038 0.000002401 -0.000027776 -0.000085977 0.000004891 -0.000004988 0.000000457 -0.000000958 -0.000013265 0.000000829 0.000011555 -0.000002422 -0.000001545 -0.000012696 -0.000014060 -0.000045040 -0.000007569 0.000018172 0.000044101 -0.000018269 -0.000001870 -0.000016827 -0.000005153 0.000009226 0.000001818 0.000011577 -0.000037712 -0.000009989 -0.000000194 0.000034415 -0.000004714 0.000000651 0.000021230 0.000003123 0.000003916 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GRA93 AHAACK A3 GS Solvated OptFreq Ehigh ES64L-G16RevC.01 69 C1[X(C5H12N5O3)] RB3LYP 6-311++G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) 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 0 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; A3 GS Solvated OptFreq Ehigh 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 12 12 12 14 1 1 14 12 14 14 1 12 14 1 1 1 16 1 1 16 1 1 16 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 14.0030740 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 0 0 2 1 1 2 0 2 2 1 0 2 1 1 1 0 1 1 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 3.6000000 4.5500000 4.5500000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "A3_Solv_OptFreqEhigh.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 1 1 1 2 2 3 3 3 4 5 7 8 8 8 9 10 10 12 13 13 15 16 17 17 20 20 23 23 2 4 9 7 12 4 6 7 5 23 19 9 10 11 16 12 21 13 14 15 20 23 18 19 21 22 24 25 1.3862 1.3535 1.3556 1.3832 1.421 1.3762 1.0784 1.3117 1.0161 2.1688 1.8935 1.3513 1.3078 1.0823 1.0242 1.3747 1.9973 1.3216 1.0238 1.0182 2.0446 1.9516 0.9634 0.9808 0.9756 0.9634 0.9652 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 7 4 4 6 1 1 3 4 2 2 3 9 9 10 1 1 8 8 8 12 2 2 10 12 12 14 13 9 18 15 15 21 10 5 5 5 16 16 24 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 16 17 20 20 20 21 23 23 23 23 23 23 4 9 9 7 12 12 6 7 7 3 5 5 23 3 19 19 10 11 11 8 16 16 12 21 21 10 13 13 14 15 15 20 23 19 21 22 22 20 16 24 25 24 25 25 107.0203 122.5017 130.4779 109.1204 117.8735 133.0061 121.5994 112.525 125.8756 106.125 124.869 129.006 125.6444 105.2093 115.8099 138.9761 124.6032 116.118 119.2788 116.6168 119.4532 123.93 120.8643 129.8417 109.294 117.5403 124.1338 118.3258 120.7163 118.555 120.7285 146.4827 137.0356 106.1709 80.1508 122.5739 105.9072 146.6086 82.5195 116.8912 116.5923 117.426 117.3377 105.5068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 7 7 19 19 17 17 13 13 -1 -2 153.3087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.7876 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 4 4 9 9 2 2 9 9 2 2 4 4 1 1 12 12 1 1 7 7 6 6 7 7 4 4 6 6 1 3 4 4 4 2 3 10 10 11 11 9 9 11 11 1 8 8 8 21 21 8 12 2 2 10 10 12 14 13 13 9 9 9 15 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 12 12 12 12 13 13 15 15 16 16 16 20 20 2 2 2 2 4 4 4 4 9 9 9 9 7 7 7 7 12 12 12 12 4 4 4 4 7 7 7 7 5 5 23 23 23 17 17 9 9 9 9 10 10 10 10 16 16 12 12 12 12 21 21 13 13 13 13 15 15 20 20 23 23 23 21 21 7 12 7 12 3 5 3 5 8 16 8 16 3 19 3 19 10 13 10 13 1 5 1 5 2 19 2 19 23 23 16 24 25 18 18 1 16 1 16 12 21 12 21 23 23 2 13 2 13 20 20 14 15 14 15 20 20 21 22 5 24 25 10 10 0.0377 179.9923 -179.9081 0.0465 -0.0278 179.999 179.9121 -0.0611 0.0241 -179.9696 -179.9077 0.0985 -0.032 -179.3923 -179.9771 0.6625 -0.1016 179.879 179.8397 -0.1796 -179.9875 -0.0158 0.0085 179.9801 0.0146 179.1373 -179.9897 -0.867 -0.1119 179.9213 0.1726 117.192 -116.7148 115.8401 -65.5891 -0.0409 179.9525 179.9711 -0.0355 -0.018 -179.9088 179.9696 0.0788 0.0737 -179.9195 0.0898 -179.8921 -179.9991 0.0191 170.8871 -9.0136 -0.3406 179.8256 179.64 -0.1938 4.7293 -175.1045 -8.5471 -111.2084 -0.1615 -116.6364 115.9656 9.1524 130.3988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00077 0.00121 0.00196 0.00226 0.00280 0.00315 0.00371 0.00399 0.00498 0.00509 0.00545 0.00601 0.00693 0.00809 0.00872 0.00947 0.01066 0.01371 0.01414 0.01452 0.01960 0.02136 0.02206 0.02250 0.02774 0.03457 0.03607 0.04133 0.04272 0.05697 0.05750 0.07275 0.07624 0.08878 0.10293 0.11629 0.13372 0.13521 0.14057 0.17069 0.18359 0.20762 0.20942 0.22070 0.25028 0.29356 0.31502 0.33818 0.36384 0.37428 0.39076 0.39609 0.39931 0.41166 0.42923 0.43976 0.44603 0.45969 0.46688 0.47619 0.52745 0.53126 0.53414 0.53450 0.54288 0.57161 0.57529 0.61169 Angle between quadratic step and forces= 64.03 degrees. 1 2 3 0.00104660 0.00000236 0.00000000 0.00000270 0.00000109 0.00000109 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 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 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 2.61958 2.55770 2.56171 2.61395 2.68535 2.60067 2.03781 2.47873 1.92011 4.09840 3.57821 2.55358 2.47146 2.04524 1.93551 2.59777 3.77440 2.49740 1.93472 1.92414 3.86372 3.68806 1.82050 1.85349 1.84355 1.82052 1.82398 1.82399 1.86786 2.13806 2.27727 1.90451 2.05728 2.32139 2.12231 1.96393 2.19694 1.85223 2.17938 2.25158 2.19291 1.83625 2.02126 2.42559 2.17474 2.02664 2.08181 2.03535 2.08485 2.16299 2.10948 2.26616 1.90754 2.05147 2.16654 2.06518 2.10690 2.06918 2.10711 2.55660 2.39172 1.85303 1.39890 2.13932 1.84843 2.55880 1.44024 2.04014 2.03492 2.04947 2.04793 1.84144 2.67574 3.20770 0.00066 3.14146 -3.13999 0.00081 -0.00049 3.14158 3.14006 -0.00107 0.00042 -3.14106 -3.13998 0.00172 -0.00056 -3.13099 -3.14119 0.01156 -0.00177 3.13948 3.13879 -0.00313 -3.14137 -0.00028 0.00015 3.14125 0.00025 3.12654 -3.14141 -0.01513 -0.00195 3.14022 0.00301 2.04539 -2.03706 2.02179 -1.14475 -0.00071 3.14076 3.14109 -0.00062 -0.00031 -3.14000 3.14106 0.00138 0.00129 -3.14019 0.00157 -3.13971 -3.14158 0.00033 2.98254 -0.15732 -0.00594 3.13855 3.13531 -0.00338 0.08254 -3.05615 -0.14917 -1.94095 -0.00282 -2.03569 2.02398 0.15974 2.27589 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00000 0.00002 -0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -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 0.00001 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 0.00002 -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 0.00001 -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 -0.00005 0.00003 0.00002 0.00002 0.00006 -0.00008 0.00000 0.00005 -0.00001 0.00085 0.00331 -0.00007 0.00003 -0.00000 0.00000 0.00004 -0.00370 -0.00007 0.00005 -0.00000 0.00313 -0.00059 0.00003 -0.00018 0.00006 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00006 -0.00009 0.00005 0.00004 -0.00010 -0.00001 -0.00004 0.00006 -0.00018 -0.00006 0.00036 -0.00030 0.00004 0.00002 -0.00006 -0.00001 0.00013 -0.00011 0.00000 0.00027 -0.00028 -0.00008 -0.00020 0.00028 -0.00006 0.00075 -0.00069 -0.00214 0.00008 -0.00014 -0.00142 -0.00520 -0.00022 0.00287 -0.00000 -0.00283 -0.00082 0.00292 0.00077 -0.00010 -0.00122 -0.00000 0.00004 -0.00003 -0.00000 -0.00007 -0.00003 -0.00021 0.00001 -0.00017 0.00000 -0.00000 -0.00005 -0.00005 -0.00002 0.00003 0.00006 0.00012 0.00011 0.00020 0.00002 0.00012 -0.00001 0.00018 0.00002 0.00021 0.00000 -0.00007 0.00004 -0.00004 -0.00028 -0.00050 0.00059 0.00357 -0.00019 -0.00089 -0.00080 0.00003 0.00004 0.00005 0.00005 0.00001 0.00097 -0.00000 0.00096 0.00085 0.00085 -0.00008 -0.00017 -0.00086 -0.00095 0.00039 0.00126 -0.00004 0.00019 0.00006 0.00028 0.00040 0.00063 0.00008 0.00103 -0.00096 0.00191 -0.00180 -0.00047 -0.00619 -0.00005 0.00003 0.00002 0.00002 0.00006 -0.00008 0.00000 0.00005 -0.00001 0.00085 0.00331 -0.00007 0.00003 -0.00000 0.00000 0.00004 -0.00370 -0.00007 0.00005 -0.00000 0.00313 -0.00059 0.00003 -0.00018 0.00006 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00006 -0.00009 0.00005 0.00004 -0.00010 -0.00001 -0.00004 0.00006 -0.00018 -0.00006 0.00036 -0.00030 0.00004 0.00002 -0.00006 -0.00001 0.00013 -0.00011 0.00000 0.00028 -0.00028 -0.00008 -0.00020 0.00027 -0.00006 0.00075 -0.00069 -0.00214 0.00008 -0.00014 -0.00142 -0.00520 -0.00023 0.00288 -0.00000 -0.00283 -0.00082 0.00292 0.00077 -0.00011 -0.00122 -0.00000 0.00004 -0.00003 -0.00000 -0.00007 -0.00003 -0.00021 0.00001 -0.00017 0.00000 -0.00000 -0.00005 -0.00005 -0.00002 0.00003 0.00006 0.00012 0.00011 0.00020 0.00002 0.00012 -0.00001 0.00018 0.00002 0.00021 0.00000 -0.00007 0.00003 -0.00004 -0.00028 -0.00050 0.00059 0.00357 -0.00019 -0.00089 -0.00080 0.00003 0.00004 0.00005 0.00005 0.00001 0.00097 -0.00000 0.00096 0.00085 0.00085 -0.00008 -0.00017 -0.00086 -0.00095 0.00039 0.00126 -0.00004 0.00019 0.00006 0.00028 0.00040 0.00063 0.00008 0.00103 -0.00096 0.00192 -0.00180 -0.00047 -0.00619 2.61953 2.55773 2.56173 2.61398 2.68541 2.60059 2.03781 2.47878 1.92009 4.09925 3.58152 2.55351 2.47149 2.04524 1.93551 2.59781 3.77070 2.49733 1.93476 1.92414 3.86685 3.68747 1.82053 1.85331 1.84361 1.82054 1.82400 1.82400 1.86786 2.13805 2.27728 1.90454 2.05734 2.32131 2.12236 1.96398 2.19685 1.85222 2.17933 2.25163 2.19273 1.83619 2.02163 2.42529 2.17478 2.02666 2.08174 2.03534 2.08498 2.16287 2.10948 2.26644 1.90726 2.05139 2.16635 2.06545 2.10683 2.06993 2.10642 2.55447 2.39180 1.85289 1.39748 2.13412 1.84820 2.56168 1.44024 2.03731 2.03410 2.05239 2.04870 1.84133 2.67452 3.20769 0.00069 3.14143 -3.13999 0.00074 -0.00052 3.14136 3.14007 -0.00123 0.00042 -3.14106 -3.14003 0.00167 -0.00058 -3.13095 -3.14113 0.01168 -0.00166 3.13969 3.13882 -0.00302 -3.14138 -0.00010 0.00017 3.14146 0.00026 3.12647 -3.14138 -0.01517 -0.00223 3.13972 0.00360 2.04895 -2.03725 2.02090 -1.14554 -0.00068 3.14080 3.14113 -0.00057 -0.00030 -3.13903 3.14106 0.00233 0.00214 -3.13934 0.00148 -3.13988 3.14075 -0.00062 2.98293 -0.15605 -0.00598 3.13874 3.13537 -0.00310 0.08294 -3.05552 -0.14910 -1.93992 -0.00378 -2.03377 2.02218 0.15927 2.26969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.006047 0.001047 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.911673e-07 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.3753250312 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0199479504 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.386222 0.000000 2.181865 2.141465 0.000000 1.353478 2.202702 1.376217 0.000000 2.106363 3.184052 2.164860 1.016076 0.000000 3.208099 3.193415 1.078365 2.147574 2.583992 0.000000 2.256354 1.383244 1.311686 2.235523 3.216557 2.131017 0.000000 2.303269 2.706144 4.420994 3.615306 4.128243 5.480846 4.067436 0.000000 1.355600 2.403894 3.518451 2.460012 2.821287 4.509249 3.549178 1.351298 0.000000 2.704739 2.390714 4.464268 4.041637 4.783736 5.539236 3.738396 1.307839 2.354504 0.000000 3.270822 3.788234 5.435556 4.510658 4.872691 6.477837 5.145703 1.082297 2.070030 2.065504 0.000000 2.404752 1.421027 3.547438 3.534256 4.454747 4.576375 2.571788 2.333412 2.781272 1.374680 3.312878 0.000000 3.644044 2.423516 4.322484 4.626134 5.602303 5.237356 3.107165 3.516926 4.100726 2.315234 4.380212 1.321567 0.000000 4.022458 2.658435 4.160039 4.761634 5.774044 4.931987 2.855257 4.368062 4.741761 3.256231 5.301718 2.043757 1.023808 0.000000 4.421912 3.328171 5.313213 5.515427 6.460544 6.247386 4.119492 3.785583 4.636679 2.480716 4.460190 2.017357 1.018213 1.774899 0.000000 2.062069 3.320961 4.014683 2.741304 2.722207 4.888207 4.316385 2.102411 1.024229 3.288873 2.402548 3.805441 5.124917 5.753578 5.642731 0.000000 4.790951 3.465650 3.976854 5.037334 6.017649 4.364120 2.803265 5.837319 5.854673 4.916937 6.863138 3.564108 2.889995 1.894309 3.645327 6.786247 0.000000 5.380124 4.089496 4.434564 5.551457 6.506041 4.707594 3.351347 6.459869 6.461516 5.539597 7.479674 4.206020 3.496535 2.510945 4.180405 7.377787 0.963365 0.000000 4.021303 2.789166 3.008897 4.122658 5.083813 3.392341 1.893508 5.363862 5.188490 4.618610 6.428282 3.245882 2.949373 2.125946 3.870076 6.064456 0.980824 1.554477 0.000000 5.492178 4.772978 6.902349 6.775413 7.596722 7.920891 5.854208 3.960051 5.191503 2.862657 4.140167 3.356023 2.947618 3.816463 2.044595 6.058425 5.687530 6.179518 5.885947 0.000000 4.690565 4.139697 6.280068 6.010796 6.779481 7.330732 5.342988 3.007798 4.272648 1.997328 3.172039 2.773716 2.757831 3.746659 2.109433 5.110056 5.637759 6.192572 5.673374 0.975564 0.000000 6.078293 5.403634 7.524964 7.369509 8.169005 8.543686 6.488630 4.446088 5.708059 3.440762 4.507189 4.004124 3.598382 4.431021 2.688756 6.532056 6.265156 6.822096 6.501332 0.963379 1.547581 0.000000 3.122551 4.503861 4.232935 2.881732 2.168780 4.752726 5.044306 4.036294 2.789887 5.144361 4.312188 5.391299 6.694426 7.143287 7.354176 1.951639 7.796186 8.331376 6.933217 7.969122 7.034427 8.454509 0.000000 3.787947 5.148396 4.814032 3.506603 2.743876 5.262348 5.661406 4.593315 3.413662 5.727913 4.775936 6.016909 7.315045 7.769375 7.957999 2.544767 8.403582 8.996063 7.541942 8.522906 7.575237 8.926204 0.965211 0.000000 3.783104 5.142744 4.808689 3.501796 2.740322 5.257352 5.655597 4.590893 3.410840 5.724167 4.775228 6.011515 7.308758 7.761268 7.952579 2.543756 8.404085 8.863865 7.531955 8.503343 7.571406 9.036463 0.965213 1.536691 0.000000 C5H12N5O3(1+) 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 0 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8713805 0.5311349 0.3309892 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 NBasis= 370 RedAO= T EigKep= 1.23D-06 NBF= 370 NBsUse= 369 1.00D-06 EigRej= 8.24D-07 NBFU= 369 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= 381 381 381 381 381 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -697.355469138476 -697.355469138 1 6.946752470863e+02 -3.291789302524e+03 1.062403209218e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536570148 LenY= 536423018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 7766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 536870912 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 75 IRICut= 187 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.04D-14 1.28D-09 XBig12= 1.91D+02 9.74D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.04D-14 1.28D-09 XBig12= 4.07D+01 8.01D-01. 75 vectors produced by pass 2 Test12= 2.04D-14 1.28D-09 XBig12= 3.30D-01 6.58D-02. 75 vectors produced by pass 3 Test12= 2.04D-14 1.28D-09 XBig12= 1.19D-03 3.01D-03. 75 vectors produced by pass 4 Test12= 2.04D-14 1.28D-09 XBig12= 2.59D-06 1.29D-04. 63 vectors produced by pass 5 Test12= 2.04D-14 1.28D-09 XBig12= 4.11D-09 6.14D-06. 12 vectors produced by pass 6 Test12= 2.04D-14 1.28D-09 XBig12= 5.21D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.04D-14 1.28D-09 XBig12= 6.46D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 453 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.683 7.174 172.469 0.120 0.280 84.901 237.640 3.520 191.666 0.257 1.010 97.119 (Enter /opt/software/gaussian/g16.c01/l716.exe) PT6091.100S 2021-05-19T12:15:43.000+02:00 5.16547240e+00 -1.26367719e+00 2.20143663e-03 1.98682995e+02 7.17405433e+00 1.72468938e+02 1.20433295e-01 2.79797605e-01 8.49006781e+01 0.0008 0.0010 0.0011 6.5671 13.1612 13.6874 38.8925 46.7648 68.8508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7378 46.5573 68.8313 69.6796 90.6499 151.3631 153.4943 160.9688 176.7014 200.5237 205.5817 226.4162 240.3334 261.2946 273.4954 311.2570 324.9667 331.5421 351.2924 389.5604 522.3886 530.4606 531.8124 628.0526 632.7828 645.6034 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8.012907 18.450399 0.221745e+07 6.345855 14.611871 A3 GS Solvated OptFreq Ehigh ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -697.3554691 2.786E-9 2.545E-5 0.1985196 0.2149974 -697.1404717 -697.1395275 -697.2009583 5.7002253,11.2119336,-16.9121589,10.765256,-6.1043212,7.1958565 C01 [X(C5H12N5O3)] 3.1237131 4.2937729 0.2914109 1.0884957 -0.1173353 -0.004515 0.4039686 0.8891334 0.0421136 0.0281512 0.0417661 0.2427909 -0.7696569 -0.8603886 -0.0577212 -0.6040035 -0.1010685 -0.0080006 -0.0382537 -0.0080185 -0.0068991 0.1686005 0.1971475 0.0142945 0.2717718 0.9017235 0.050575 0.0175271 0.0486658 0.1030746 -0.8235533 -0.1305667 -0.010149 -0.2233359 -0.8168055 -0.03719 -0.0154955 -0.033625 -0.2534526 0.4134854 0.1449784 0.0092222 0.1978292 0.5841831 0.0122711 0.0125988 0.0125159 0.3957655 0.1011993 -0.0050029 -0.0008305 -0.0040991 0.1168529 -0.0040155 -0.0006972 -0.0042762 0.1789518 -0.6366672 -0.1052953 -0.0081204 -0.1643992 -0.9401318 -0.0404784 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-0.0146341 0.3705264 -0.0242852 0.0519617 -0.0437056 0.2721409 0.3744186 0.2381438 0.0782771 0.1580759 1.0124568 0.0359776 0.0815558 0.0505538 0.304206 -1.2497311 -0.0506508 -0.0604012 -0.0285292 -0.7312718 0.1396533 -0.0633389 0.1194666 -0.5828785 0.9627777 0.1170155 0.0285999 0.1359263 0.3284806 -0.0620051 0.011743 -0.070778 0.2921129 0.3527843 -0.0181325 0.0367697 0.0208642 0.3629156 -0.083408 0.0557073 -0.0536686 0.2677567 -0.8656519 -0.0470928 -0.0038923 -0.0154321 -0.7836242 -0.0088948 -0.0018891 -0.008301 -0.6522161 0.3696395 -0.0651807 -0.0171146 -0.0660747 0.3027591 -0.0318414 0.0143853 0.0155168 0.3643104 0.3692762 -0.0669387 0.0095241 -0.0641503 0.3017139 0.0242645 -0.0216993 -0.0228382 0.3647426 194.8030565|11.7369358|175.9128052|0.6306304|6.3047051|85.3367498 -0.000011531 -0.000020246 0.000007808 0.000007168 0.000042395 -0.000003347 0.000010855 0.000050008 0.000007295 0.000025367 -0.000035479 -0.000004779 -0.000000897 -0.000004718 0.000004030 -0.000005782 -0.000013233 -0.000001281 -0.000004148 0.000001625 -0.000001332 0.000027143 -0.000003034 0.000003604 0.000008805 -0.000001711 -0.000001255 -0.000014292 0.000046398 0.000007379 0.000003318 0.000001922 0.000000537 -0.000035033 -0.000056424 -0.000015562 0.000018855 0.000123255 0.000006744 -0.000010805 -0.000017021 0.000002403 -0.000027768 -0.000085981 0.000004892 -0.000004966 0.000000491 -0.000000956 -0.000013265 0.000000825 0.000011553 -0.000002423 -0.000001545 -0.000012695 -0.000014058 -0.000045043 -0.000007569 0.000018162 0.000044094 -0.000018268 -0.000001862 -0.000016820 -0.000005150 0.000009225 0.000001818 0.000011573 -0.000037708 -0.000009982 -0.000000196 0.000034413 -0.000004715 0.000000648 0.000021226 0.000003120 0.000003921 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 19-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 69 C1[X(C5H12N5O3)] RCCSD(T)-FC 6-311++G(d,p) SP #p CCSD(T)/6-311++G(d,p) Geom=AllCheck scrf=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; chk=A3_Solv_OptFreqEhigh.chk mem=4096MB nprocshared=8 #p CCSD(T)/6-311++G(d,p) Geom=AllCheck scrf=checkpoint 1/29=7,38=1,40=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1111,11=9,14=-4,25=1,30=1,70=2/1,2,3 4//1 5/5=2,38=5/2 8/6=4,9=120000,10=2/1,4 9/5=7,14=2/13 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 A3 GS Solvated OptFreq Ehigh 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 12 12 12 14 1 1 14 12 14 14 1 12 14 1 1 1 16 1 1 16 1 1 16 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 14.0030740 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 0 0 2 1 1 2 0 2 2 1 0 2 1 1 1 0 1 1 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 3.6000000 4.5500000 4.5500000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "A3_Solv_OptFreqEhigh.chk" 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 370 A 370 576 383 50 50 837.3753250312 25 25 25 1.00e+00 60 F IExCor= 0 DFT=F Ex=HF Corr=None 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= 4 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.386222 0.000000 2.181865 2.141465 0.000000 1.353478 2.202702 1.376217 0.000000 2.106363 3.184052 2.164860 1.016076 0.000000 3.208099 3.193415 1.078365 2.147574 2.583992 0.000000 2.256354 1.383244 1.311686 2.235523 3.216557 2.131017 0.000000 2.303269 2.706144 4.420994 3.615306 4.128243 5.480846 4.067436 0.000000 1.355600 2.403894 3.518451 2.460012 2.821287 4.509249 3.549178 1.351298 0.000000 2.704739 2.390714 4.464268 4.041637 4.783736 5.539236 3.738396 1.307839 2.354504 0.000000 3.270822 3.788234 5.435556 4.510658 4.872691 6.477837 5.145703 1.082297 2.070030 2.065504 0.000000 2.404752 1.421027 3.547438 3.534256 4.454747 4.576375 2.571788 2.333412 2.781272 1.374680 3.312878 0.000000 3.644044 2.423516 4.322484 4.626134 5.602303 5.237356 3.107165 3.516926 4.100726 2.315234 4.380212 1.321567 0.000000 4.022458 2.658435 4.160039 4.761634 5.774044 4.931987 2.855257 4.368062 4.741761 3.256231 5.301718 2.043757 1.023808 0.000000 4.421912 3.328171 5.313213 5.515427 6.460544 6.247386 4.119492 3.785583 4.636679 2.480716 4.460190 2.017357 1.018213 1.774899 0.000000 2.062069 3.320961 4.014683 2.741304 2.722207 4.888207 4.316385 2.102411 1.024229 3.288873 2.402548 3.805441 5.124917 5.753578 5.642731 0.000000 4.790951 3.465650 3.976854 5.037334 6.017649 4.364120 2.803265 5.837319 5.854673 4.916937 6.863138 3.564108 2.889995 1.894309 3.645327 6.786247 0.000000 5.380124 4.089496 4.434564 5.551457 6.506041 4.707594 3.351347 6.459869 6.461516 5.539597 7.479674 4.206020 3.496535 2.510945 4.180405 7.377787 0.963365 0.000000 4.021303 2.789166 3.008897 4.122658 5.083813 3.392341 1.893508 5.363862 5.188490 4.618610 6.428282 3.245882 2.949373 2.125946 3.870076 6.064456 0.980824 1.554477 0.000000 5.492178 4.772978 6.902349 6.775413 7.596722 7.920891 5.854208 3.960051 5.191503 2.862657 4.140167 3.356023 2.947618 3.816463 2.044595 6.058425 5.687530 6.179518 5.885947 0.000000 4.690565 4.139697 6.280068 6.010796 6.779481 7.330732 5.342988 3.007798 4.272648 1.997328 3.172039 2.773716 2.757831 3.746659 2.109433 5.110056 5.637759 6.192572 5.673374 0.975564 0.000000 6.078293 5.403634 7.524964 7.369509 8.169005 8.543686 6.488630 4.446088 5.708059 3.440762 4.507189 4.004124 3.598382 4.431021 2.688756 6.532056 6.265156 6.822096 6.501332 0.963379 1.547581 0.000000 3.122551 4.503861 4.232935 2.881732 2.168780 4.752726 5.044306 4.036294 2.789887 5.144361 4.312188 5.391299 6.694426 7.143287 7.354176 1.951639 7.796186 8.331376 6.933217 7.969122 7.034427 8.454509 0.000000 3.787947 5.148396 4.814032 3.506603 2.743876 5.262348 5.661406 4.593315 3.413662 5.727913 4.775936 6.016909 7.315045 7.769375 7.957999 2.544767 8.403582 8.996063 7.541942 8.522906 7.575237 8.926204 0.965211 0.000000 3.783104 5.142744 4.808689 3.501796 2.740322 5.257352 5.655597 4.590893 3.410840 5.724167 4.775228 6.011515 7.308758 7.761268 7.952579 2.543756 8.404085 8.863865 7.531955 8.503343 7.571406 9.036463 0.965213 1.536691 0.000000 C5H12N5O3(1+) 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 0 178.08520000000001 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9;17;20;23/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2;;;/rA:25C3C3C3NHHN2C3NN2HC3NHHHOHHOHHOHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s13;s13;s9;;s17;s17;;s20;s20;;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8713805 0.5311349 0.3309892 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 NBasis= 370 RedAO= T EigKep= 1.23D-06 NBF= 370 NBsUse= 369 1.00D-06 EigRej= 8.24D-07 NBFU= 369 1 Closed 1 1 1 -692.811515572066 -693.185065633056 -0.373550060990 -693.278079813631 -0.093014180575 -693.294503137871 -0.016423324239 -693.294907047411 -0.000403909541 -693.295033812104 -0.000126764693 -693.295057342569 -0.000023530465 -693.295062017035 -0.000004674466 -693.295062654142 -0.000000637108 -693.295062751716 -0.000000097574 -693.295062769104 -0.000000017387 -693.295062770481 -0.000000001377 -693.295062770773 -0.000000000292 -693.295062770801 -0.000000000028 -693.295062770802 -0.000000000001 -693.295062770805 -0.000000000003 -693.295062771 16 6.922677791081e+02 -3.287919624154e+03 1.064981457244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536570148 LenY= 536423018 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.9307855429e-01 0.4820382553e+00 0.9307855429e-01 -0.2981440177e+00 -0.1612849126e+01 -0.2981440177e+00 0.1291586375e+01 -0.2209137162e+01 -0.69550419993260e+03 (Enter /opt/software/gaussian/g16.c01/l913.exe) CIDS: MDV= 536870912. Frozen-core window: NFC= 13 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration. Using DD4RQ for 2nd and later iterations. Two-electron integrals replicated using symmetry. CIDS: In Core Option IDoMem= 1. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 236 IRICut= 295 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 236 NMatS0= 0 NMatT0= 118 NMatD0= 236 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 87.29% of shell-pairs survive, threshold= 0.20 IRatSp=87. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. MP4(R+Q)= 0.48165416D-01 Maximum subspace dimension= 5 A-vector RMS= 1.8989494D-03 Max= 2.9555220D-02 conv= 1.00D-05. RLE energy= -2.1754322558 E3= -0.14493249D-01 EUMP3= -0.69551869318D+03 E4(DQ)= -0.77535625D-04 UMP4(DQ)= -0.69551877072D+03 E4(SDQ)= -0.26376396D-01 UMP4(SDQ)= -0.69554506958D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -2.1749102 E(Corr)= -695.46997296 NORM(A)= 0.12864270D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 2.3185284D-04 Max= 6.4958030D-03 conv= 1.00D-05. RLE energy= -2.2434203361 DE(Corr)= -2.2401953 E(CORR)= -695.53525810 Delta=-6.53D-02 NORM(A)= 0.13099361D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 3.6145275D-04 Max= 7.8317301D-03 conv= 1.00D-05. RLE energy= -2.2470893983 DE(Corr)= -2.2413968 E(CORR)= -695.53645954 Delta=-1.20D-03 NORM(A)= 0.13156998D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 7.0696549D-05 Max= 1.2550296D-03 conv= 1.00D-05. RLE energy= -2.2476757071 DE(Corr)= -2.2471956 E(CORR)= -695.54225838 Delta=-5.80D-03 NORM(A)= 0.13175881D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 6.1093399D-05 Max= 1.4340220D-03 conv= 1.00D-05. RLE energy= -2.2479776634 DE(Corr)= -2.2478473 E(CORR)= -695.54291012 Delta=-6.52D-04 NORM(A)= 0.13183565D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 1.6691634D-05 Max= 3.2206132D-04 conv= 1.00D-05. RLE energy= -2.2479675351 DE(Corr)= -2.2479302 E(CORR)= -695.54299296 Delta=-8.28D-05 NORM(A)= 0.13185312D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 9.1433684D-06 Max= 2.5807293D-04 conv= 1.00D-05. RLE energy= -2.2478856941 DE(Corr)= -2.2479390 E(CORR)= -695.54300174 Delta=-8.78D-06 NORM(A)= 0.13185506D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 2.9746955D-06 Max= 5.4641346D-05 conv= 1.00D-05. RLE energy= -2.2479293900 DE(Corr)= -2.2479355 E(CORR)= -695.54299824 Delta= 3.50D-06 NORM(A)= 0.13185746D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 1.8006463D-06 Max= 3.9493101D-05 conv= 1.00D-05. RLE energy= -2.2479270111 DE(Corr)= -2.2479295 E(CORR)= -695.54299225 Delta= 5.98D-06 NORM(A)= 0.13185754D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 6.3922810D-07 Max= 1.4897579D-05 conv= 1.00D-05. RLE energy= -2.2479345427 DE(Corr)= -2.2479342 E(CORR)= -695.54299700 Delta=-4.74D-06 NORM(A)= 0.13185778D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 6 times, MxPair= 236 NAB= 703 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 2 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 3 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 4 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 5 NRAB= 118 NRAA= 0 NRBB= 0 NR= 236. DD1Dir: Pass 6 NRAB= 113 NRAA= 0 NRBB= 0 NR= 226. A-vector RMS= 3.7342361D-07 Max= 9.1214331D-06 conv= 1.00D-05. RLE energy= -2.2479352073 DE(Corr)= -2.2479343 E(CORR)= -695.54299708 Delta=-8.26D-08 NORM(A)= 0.13185794D+01 CI/CC converged in 11 iterations to DelEn=-8.26D-08 Conv= 1.00D-07 ErrA1= 3.73D-07 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -695.54299708 Largest amplitude= 4.35D-02 T4(AAA)= -0.31429671D-02 T4(AAB)= -0.46408451D-01 T5(AAA)= 0.14952494D-03 T5(AAB)= 0.19011243D-02 Time for triples= 453103.88 seconds. T4(CCSD)= -0.99102836D-01 T5(CCSD)= 0.41012985D-02 CCSD(T)= -0.69563799862D+03 Discarding MO integrals. PT547919.400S 2021-05-20T07:25:29.000+02:00 GINC-GRA93 AHAACK 2021-05-20T00:00:00.000+02:00 0 A3 GS Solvated OptFreq Ehigh 1 1 Version=ES64L-G16RevC.01 State=1-A HF=-693.2950628 MP2=-695.5041999 MP3=-695.5186932 MP4D=-695.5669361 MP4DQ=-695.5187707 MP4SDQ=-695.5450696 CCSD=-695.5429971 CCSD(T)=-695.6379986 RMSD=5.538e-09 PG=C01 [X(C5H12N5O3)] 0 0.8537459589 0.7265712714 0.0556870904 0 0.2871302757 -0.5360247974 -0.0243761837 0 2.4125483643 -0.7976022249 -0.0312871526 0 2.1968165154 0.5591210584 0.050780746 0 2.8763708919 1.3129112811 0.0999402727 0 3.4082373549 -1.211156781 -0.0524122648 0 1.2946857637 -1.4822523415 -0.0777473326 0 -1.2338395884 1.6982205657 0.1098296027 0 0.1080722203 1.8566330375 0.1233840187 0 -1.8447658907 0.5441968623 0.0360700822 0 -1.8212873262 2.6055572794 0.1647064979 0 -1.1308480139 -0.628376477 -0.0356080201 0 -1.7993269429 -1.76593495 -0.1106731403 0 -1.3045760786 -2.6602249936 -0.1710840382 0 -2.8170193813 -1.7333950036 -0.1097046219 0 0.5758441182 2.7659964902 0.1807626825 0 0.0454064247 -3.9888247636 -0.1989401843 0 0.1822274143 -4.5060305891 -1.000095553 0 0.7274385424 -3.2840227904 -0.2089956692 0 -4.4847086184 -0.5506605877 -0.1276271355 0 -3.7984784918 0.1304367688 0.0024500832 0 -5.0765379745 -0.4770656663 0.6289582925 0 2.411399324 3.4275753098 0.2248574263 0 2.6978428592 3.8912356739 1.0214764585 0 2.7019657187 3.9781613975 -0.5127487273