Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 10-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 48 48 206 (5D, 7F) def2SVP 51 51 C1[X(C5H8BIN4)] C1[X(C5H8BIN4)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 253.79577 0 1 AuxInfo=1/0/N:4,5,11,12,2,1,19,3,6,15,13/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.4/rA:19nB4C3NC3C3NHHHHC3C3NHNHHHI/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;s1;/rC:.0354,.6541,.0654;-1.4265,-.0809,.0451;-1.891,-1.2259,.5578;-3.2477,-1.352,.3349;-3.6265,-.2343,-.3432;-2.4848,.5195,-.5025;-1.2666,-1.9084,.9787;-3.8222,-2.2112,.6659;-4.5978,.0718,-.7183;-2.3369,1.4123,-.9744;.6762,2.7721,.8508;.5923,2.8774,-.4862;.0398,1.6976,-1.0386;.3682,1.4513,-1.9653;.2143,1.5203,1.2809;.5636,1.1673,2.1611;.9852,3.5407,1.5582;.8215,3.7449,-1.103;1.5123,-.9814,-.1023; /usr/local/CompChem/Gaussian/g16/g16 Output=86_I.log chk=86_I.chk Mem=12000MB NProc=8 #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 11 12 14 12 12 14 1 1 1 1 12 12 14 1 14 1 1 1 127 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 3 0 2 0 0 2 1 1 1 1 0 0 2 1 2 1 1 1 5 -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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 15 2 13 15 19 3 6 4 7 5 8 6 9 10 12 15 17 13 18 14 16 1.6364 1.5192 1.5032 2.21 1.3378 1.3343 1.3807 1.0163 1.3611 1.0853 1.3774 1.0852 1.0206 1.3437 1.4019 1.0894 1.4151 1.0889 1.0135 1.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 13 13 15 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 15 11 11 13 1 1 12 1 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 15 15 15 13 15 19 15 19 19 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 17 17 13 18 18 12 14 14 11 16 16 107.5811 112.0319 105.29 101.0377 116.8258 114.0976 133.6183 120.7683 105.4881 110.9465 121.3476 127.5327 106.1959 122.9049 130.8985 106.0412 130.7629 123.1954 111.3283 117.9367 130.7156 110.7746 127.4823 121.6177 110.3319 127.8082 121.6834 106.8628 119.9003 115.6583 107.7993 122.9604 117.7233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 15 19 19 2 2 15 15 19 19 2 2 13 13 19 19 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 17 17 12 12 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 2 2 2 2 2 2 13 13 13 13 13 13 15 15 15 15 15 15 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 15 15 15 15 13 13 13 13 3 6 3 6 3 6 12 14 12 14 12 14 11 16 11 16 11 16 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 1 16 1 16 1 14 1 14 162.7426 -21.9753 -87.0829 88.1991 37.4758 -147.2421 134.5931 -91.2815 17.0299 151.1553 -107.3584 26.767 -130.8172 86.9511 -16.554 -158.7857 109.6687 -32.563 175.7906 -8.6498 -0.0038 175.5558 -176.4346 4.993 0.0229 -178.5495 -0.0163 179.7097 -175.2335 4.4925 0.0289 179.776 -179.6668 0.0803 -0.0331 178.3028 -179.8043 -1.4683 1.0711 176.2526 -174.8693 0.3122 10.5524 155.0643 -173.2302 -28.7183 -12.0669 -148.4095 172.406 36.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 218 A 206 A 373 218 747.8465206774 19 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 35 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00500 0.00806 0.00973 0.01256 0.01496 0.01811 0.01833 0.02138 0.02193 0.02407 0.02417 0.03193 0.03612 0.04528 0.05575 0.05647 0.08180 0.11284 0.13265 0.15833 0.15940 0.15995 0.16015 0.16053 0.16355 0.19011 0.21965 0.22627 0.23093 0.23375 0.25151 0.31045 0.33061 0.34873 0.34961 0.35105 0.35384 0.35437 0.40536 0.43439 0.44364 0.44727 0.45415 0.45963 0.47028 0.50271 0.52239 0.55449 0.56636 0.64959 -2.84579376e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.96255 2.69705 2.67039 8.13793 2.51956 2.55194 2.58262 2.04012 2.57635 2.05212 2.60258 2.05075 1.91161 2.56838 2.60773 2.05420 2.63178 2.05373 1.90585 1.94200 2.23957 2.19714 1.30699 1.84647 2.73663 0.89016 2.20027 2.23514 1.84777 1.93271 2.16877 2.18170 1.86933 2.12396 2.28989 1.84740 2.29499 2.14079 1.92757 2.17018 2.18544 1.90966 2.24351 2.13001 1.89786 2.25160 2.13372 1.87986 2.30222 2.10111 1.89092 2.24058 2.15169 -3.14139 -0.00046 0.00094 -3.14132 0.00020 3.14113 -3.14075 -0.00089 0.00022 3.14008 0.00085 3.14071 3.14092 -0.00092 -0.00007 3.14127 -3.14134 -0.00000 3.14133 -0.00116 0.00028 3.14097 -3.14108 0.00015 -0.00004 3.14119 -0.00041 -3.14157 -3.14109 0.00094 0.00037 -3.14126 3.14146 -0.00017 -0.00021 -3.14144 3.14142 0.00019 0.00026 3.14098 -3.14146 -0.00074 -0.00011 -3.14147 -3.14159 0.00024 -0.00030 -3.14040 -3.14109 0.00200 0.00004 -0.00002 -0.00003 -0.00002 -0.00004 0.00005 0.00003 0.00004 0.00002 -0.00000 -0.00005 0.00000 0.00002 -0.00005 0.00005 0.00000 0.00007 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00004 -0.00003 0.00009 -0.00055 -0.00011 0.00013 0.00001 -0.00022 -0.00000 -0.00000 -0.00006 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00011 -0.00000 0.00002 0.00001 0.00007 -0.00007 -0.00010 0.00002 -0.00005 0.00007 0.00027 -0.00020 -0.00007 0.00012 -0.00002 -0.00011 -0.00009 0.00011 -0.00002 0.00006 -0.00014 0.00008 -0.00002 -0.00014 0.00015 -0.00002 -0.00006 0.00007 0.00003 0.00002 -0.00006 -0.00004 0.00022 -0.00023 -0.00000 0.00003 -0.00004 0.00032 0.00049 -0.00034 -0.00016 -0.00001 0.00016 -0.00063 -0.00005 -0.00008 0.00051 0.00028 0.00087 0.00068 0.00025 0.00014 -0.00029 0.00027 -0.00016 -0.00024 0.00018 -0.00038 0.00004 0.00017 0.00013 0.00032 0.00027 0.00030 0.00012 -0.00012 -0.00031 -0.00010 -0.00012 0.00012 0.00009 -0.00014 -0.00010 -0.00012 -0.00008 0.00009 0.00053 -0.00038 0.00005 -0.00014 0.00027 0.00030 0.00071 -0.00000 -0.00049 -0.00040 -0.00089 0.00006 -0.00008 -0.00024 0.00002 -0.00004 0.00005 0.00005 0.00023 0.00006 -0.00001 -0.00009 0.00001 0.00004 -0.00010 0.00009 0.00000 0.00006 0.00001 -0.00001 -0.00005 -0.00008 0.00007 -0.00010 0.00001 0.00019 0.00018 0.00009 -0.00012 0.00003 -0.00001 -0.00018 0.00019 -0.00003 -0.00006 0.00009 0.00003 -0.00006 0.00003 -0.00001 0.00030 -0.00028 0.00002 0.00008 -0.00010 -0.00009 0.00009 -0.00000 0.00005 -0.00011 0.00006 0.00001 0.00002 -0.00003 0.00005 0.00021 -0.00001 0.00015 0.00009 0.00025 -0.00018 0.00024 -0.00013 0.00029 -0.00028 0.00014 0.00002 0.00007 -0.00003 0.00002 -0.00010 -0.00006 0.00023 0.00042 0.00009 0.00029 -0.00039 -0.00017 -0.00026 -0.00003 0.00010 -0.00015 -0.00009 -0.00035 -0.00025 -0.00024 0.00004 0.00005 0.00032 0.00009 0.00031 0.00009 -0.00026 -0.00004 0.00022 0.00043 0.00018 0.00014 -0.00026 -0.00030 0.00024 -0.00012 0.00004 -0.00032 0.00010 -0.00010 -0.00014 -0.00053 -0.00016 0.00018 0.00006 0.00001 0.00005 -0.00001 -0.00014 0.00001 0.00003 -0.00011 0.00011 0.00001 0.00016 0.00001 0.00001 -0.00004 -0.00001 -0.00000 -0.00019 0.00001 0.00020 0.00019 0.00036 -0.00032 -0.00004 0.00011 -0.00019 0.00008 -0.00012 0.00005 0.00008 0.00009 -0.00020 0.00011 -0.00003 0.00016 -0.00013 0.00000 0.00002 -0.00003 -0.00007 0.00012 -0.00005 0.00003 0.00013 -0.00016 0.00003 0.00005 -0.00008 0.00038 0.00072 -0.00034 -0.00001 0.00006 0.00039 -0.00081 0.00019 -0.00020 0.00080 -0.00001 0.00098 0.00069 0.00030 0.00010 -0.00029 0.00019 -0.00020 -0.00001 0.00061 -0.00029 0.00033 -0.00022 -0.00004 0.00006 0.00025 0.00041 -0.00004 -0.00022 -0.00066 -0.00035 -0.00036 0.00016 0.00014 0.00018 -0.00000 0.00019 0.00001 -0.00017 0.00048 -0.00017 0.00048 0.00004 0.00041 0.00004 0.00040 0.00023 -0.00063 -0.00036 -0.00122 2.96264 2.69694 2.67025 8.13740 2.51940 2.55212 2.58269 2.04014 2.57640 2.05211 2.60244 2.05076 1.91164 2.56827 2.60784 2.05420 2.63195 2.05374 1.90586 1.94196 2.23956 2.19714 1.30679 1.84648 2.73683 0.89035 2.20064 2.23482 1.84773 1.93282 2.16858 2.18178 1.86921 2.12401 2.28997 1.84749 2.29479 2.14090 1.92754 2.17034 2.18531 1.90967 2.24354 2.12998 1.89780 2.25172 2.13367 1.87989 2.30235 2.10095 1.89094 2.24063 2.15161 -3.14101 0.00026 0.00059 -3.14132 0.00026 3.14153 -3.14156 -0.00071 0.00003 3.14088 0.00084 -3.14149 -3.14157 -0.00062 0.00003 3.14098 -3.14115 -0.00020 3.14132 -0.00056 -0.00001 3.14130 -3.14130 0.00012 0.00002 3.14144 -0.00001 3.14158 -3.14131 0.00027 0.00002 3.14156 -3.14157 -0.00002 -0.00003 -3.14144 -3.14158 0.00020 0.00009 3.14145 3.14156 -0.00026 -0.00007 -3.14106 -3.14155 0.00064 -0.00007 -3.14103 -3.14145 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000020 0.001137 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.380080e-07 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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 15 2 13 15 19 3 6 4 7 5 8 6 9 10 12 15 17 13 18 14 16 1.5677 1.4272 1.4131 4.3064 1.3333 1.3504 1.3667 1.0796 1.3633 1.0859 1.3772 1.0852 1.0116 1.3591 1.38 1.087 1.3927 1.0868 1.0085 1.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 13 13 15 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 15 11 11 13 1 1 12 1 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 15 15 15 13 15 19 15 19 19 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 17 17 13 18 18 12 14 14 11 16 16 128.3178 125.887 74.8849 105.7952 156.7974 51.0022 126.0664 128.0643 105.8693 110.7363 124.2614 125.0023 107.1045 121.6942 131.2013 105.8484 131.4933 122.6584 110.4415 124.3421 125.2164 109.4157 128.5439 122.0404 108.7396 129.0072 122.2532 107.7081 131.9073 120.3845 108.3415 128.3757 123.2828 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 15 19 19 2 2 15 15 19 19 2 2 13 13 19 19 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 17 17 12 12 17 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 2 2 2 2 2 2 13 13 13 13 13 13 15 15 15 15 15 15 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 15 15 15 15 13 13 13 3 6 3 6 3 6 12 14 12 14 12 14 11 16 11 16 11 16 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 1 16 1 16 1 14 1 -179.9883 -0.0261 0.0536 -179.9842 0.0114 179.9736 -179.9519 -0.0511 0.0128 179.9136 0.0488 -180.0504 -180.0383 -0.0527 -0.004 179.9815 -179.9858 -0.0002 179.985 -0.0667 0.0159 179.9642 -179.9705 0.0088 -0.0022 179.977 -0.0236 180.0015 -179.9714 0.0537 0.021 180.019 -180.0075 -0.0095 -0.012 -179.991 -180.0102 0.0108 0.0148 179.9648 180.0074 -0.0426 -0.0065 -179.993 -179.9997 0.0138 -0.0171 -179.9315 -179.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0125017924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,19,3,6,15,13/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.4/rA:19nB4C3NC3C3NHHHHC3C3NHNHHHI/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;s1;/rC:.0354,.6541,.0654;-1.4265,-.0809,.0451;-1.891,-1.2259,.5578;-3.2477,-1.352,.3349;-3.6265,-.2343,-.3432;-2.4848,.5196,-.5025;-1.2666,-1.9084,.9787;-3.8222,-2.2112,.6659;-4.5978,.0718,-.7183;-2.3369,1.4123,-.9744;.6761,2.7721,.8508;.5923,2.8774,-.4861;.0398,1.6976,-1.0386;.3682,1.4514,-1.9653;.2143,1.5203,1.2809;.5636,1.1673,2.1611;.9852,3.5407,1.5582;.8215,3.7449,-1.103;1.5123,-.9814,-.1023; 0.000000 1.636389 0.000000 2.736364 1.337765 0.000000 3.856932 2.239766 1.380695 0.000000 3.790276 2.239316 2.192522 1.361073 0.000000 2.586901 1.334297 2.126799 2.187668 1.377415 0.000000 3.015897 2.058376 1.016258 2.156090 3.181047 3.093963 0.000000 4.842704 3.265447 2.170767 1.085290 2.228144 3.257417 2.592403 0.000000 4.734954 3.265448 3.261768 2.226897 1.085222 2.170662 4.230536 2.780210 0.000000 2.698938 2.024353 3.083290 3.191441 2.184712 1.020616 3.998416 4.245782 2.640840 0.000000 2.348042 3.634495 4.760202 5.715832 5.383050 4.110553 5.069249 6.715825 6.129255 3.776108 0.000000 2.357455 3.620674 4.908514 5.771284 5.244233 3.876632 5.339033 6.834409 5.904428 3.311390 1.343704 0.000000 1.519166 2.547041 3.850080 4.689793 4.202113 2.837025 4.333529 5.753185 4.924704 2.394623 2.264823 1.415101 0.000000 2.206850 3.100081 4.317132 5.121002 4.629335 3.338846 4.756873 6.156088 5.302771 2.881185 3.125634 2.066839 1.013530 0.000000 1.503233 2.604417 3.535018 4.596767 4.524182 3.386249 3.747016 5.531309 5.408384 3.406857 1.401868 2.259876 2.332812 3.250563 0.000000 2.221290 3.161584 3.784520 4.920136 5.078698 4.099572 3.769265 5.734535 6.010864 4.278354 2.074787 3.151666 3.285365 4.140741 1.010619 0.000000 3.385741 4.606695 5.656272 6.584264 6.255762 5.041291 5.924429 7.549278 6.955970 4.688387 1.089392 2.184911 3.321841 4.142640 2.180197 2.484777 0.000000 3.396537 4.583486 5.901236 6.678659 6.016361 4.657802 6.376020 7.756828 6.558063 3.928500 2.187466 1.088866 2.192427 2.491872 3.316724 4.167121 2.674122 0.000000 2.210000 3.077207 3.475320 4.794395 5.198443 4.288334 3.122563 5.528084 6.230714 4.615970 3.961846 3.985519 3.197214 3.270787 3.139527 3.261872 4.846100 4.880258 0.000000 C5H8BIN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,19,3,6,15,13/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.4/rA:19nB4C3NC3C3NHHHHC3C3NHNHHHI/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;s1;/rC:.0354,.6541,.0654;-1.4265,-.0809,.0451;-1.891,-1.2259,.5578;-3.2477,-1.352,.3349;-3.6265,-.2343,-.3432;-2.4848,.5196,-.5025;-1.2666,-1.9084,.9787;-3.8222,-2.2112,.6659;-4.5978,.0718,-.7183;-2.3369,1.4123,-.9744;.6761,2.7721,.8508;.5923,2.8774,-.4861;.0398,1.6976,-1.0386;.3682,1.4514,-1.9653;.2143,1.5203,1.2809;.5636,1.1673,2.1611;.9852,3.5407,1.5582;.8215,3.7449,-1.103;1.5123,-.9814,-.1023; 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0.8022073 0.4044409 0.2688816 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 19 MxSgA2= 19. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 19 MxSgA2= 19. 1 -2.91474618e+00 -4.76720563e-01 6.65278103e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 5 6 7 6 6 7 1 1 1 1 6 6 7 1 7 1 1 1 53 -0.022047150 0.024479526 0.002567224 -0.000013920 -0.000040298 0.000091760 0.000006669 0.000007902 -0.000076704 -0.000013640 0.000022489 0.000083102 0.000013968 0.000003161 0.000016666 -0.000013995 -0.000041415 -0.000113086 -0.000016761 -0.000005078 -0.000006450 -0.000003238 -0.000009372 -0.000022527 0.000000071 -0.000006533 -0.000005584 0.000014514 0.000025269 0.000039029 -0.000058993 -0.000021093 0.000008656 0.000067603 0.000020569 -0.000007941 -0.000086270 0.000041158 -0.000020005 0.000034644 -0.000032747 0.000003480 0.000089226 -0.000043445 -0.000048492 -0.000028539 0.000019157 0.000005547 0.000001100 -0.000004311 0.000010322 -0.000009188 -0.000007595 -0.000011354 0.022063900 -0.024407343 -0.002513643 0.024479526 0.006185501 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -736.642062366771 -736.642078760639 -0.000016393868 -736.642079956990 -0.000001196350 -736.642080001674 -0.000000044685 -736.642080023515 -0.000000021841 -736.642080024484 -0.000000000970 -736.642080024675 -0.000000000191 -736.642080024706 -0.000000000031 -736.642080024707 -0.000000000001 -736.642080025 9 5.478248604126e+02 -3.039875732023e+03 1.060637487961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572764408 LenY= 1572716443 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT5812.500S 2024-12-10T17:50:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B C N C C N H H H H C C N H N H H H I -0.089908 0.215990 -0.104250 0.043469 0.049338 -0.117494 0.175850 0.070608 0.070012 0.177241 0.011546 -0.012412 -0.248769 0.134458 -0.168178 0.130050 0.012504 0.010040 -0.360095 -0.00000 -14.57099 -14.53709 -14.48501 -14.46153 -10.41436 -10.39043 -10.38237 -10.33217 -10.32908 -6.88038 -6.84042 -4.85445 -4.85249 -4.85109 -1.88926 -1.88883 -1.88756 -1.88582 -1.88570 -1.19323 -1.07056 -1.04975 -0.97374 -0.91225 -0.81475 -0.79599 -0.76306 -0.71403 -0.69397 -0.68000 -0.66851 -0.62244 -0.60617 -0.60209 -0.58301 -0.56610 -0.56056 -0.52014 -0.51038 -0.50574 -0.49511 -0.45403 -0.39000 -0.38568 -0.29218 -0.26510 -0.25441 -0.24774 0.00693 0.06242 0.07465 0.11374 0.12674 0.14956 0.16562 0.17479 0.17902 0.18443 0.19116 0.21220 0.21875 0.23987 0.24979 0.26126 0.28557 0.30043 0.31137 0.34779 0.37960 0.39122 0.40530 0.41482 0.43595 0.46419 0.46898 0.48632 0.49287 0.51846 0.52120 0.54010 0.55507 0.55592 0.56359 0.56750 0.57458 0.57778 0.58790 0.59792 0.60576 0.61009 0.61102 0.63948 0.65115 0.67285 0.68242 0.69340 0.70486 0.71407 0.71513 0.75856 0.76796 0.79521 0.80511 0.81237 0.82074 0.82418 0.84634 0.85107 0.88649 0.89006 0.89712 0.96491 0.96894 0.99727 1.02479 1.04217 1.06329 1.06489 1.08985 1.12456 1.13011 1.17038 1.19181 1.19824 1.20842 1.22822 1.24882 1.28032 1.29590 1.32720 1.36728 1.39496 1.40645 1.41540 1.42447 1.49848 1.54255 1.57650 1.64665 1.67435 1.69813 1.72808 1.73720 1.77152 1.78588 1.79848 1.82385 1.86233 1.87406 1.89531 1.91644 1.92812 1.95630 1.96919 1.96993 1.97938 1.99462 2.03660 2.03841 2.04853 2.05160 2.07304 2.07647 2.11154 2.16582 2.18289 2.22794 2.27283 2.33649 2.39151 2.39725 2.41777 2.43271 2.44220 2.48963 2.51487 2.53326 2.53940 2.69292 2.71927 2.72617 2.76602 2.77973 2.79841 2.80406 2.82242 2.83856 2.87589 2.88998 2.91496 2.94937 2.96901 3.06868 3.08764 3.11951 3.14422 3.29286 3.45895 3.53057 3.65342 3.66084 3.68173 18.87577 18.94439 19.05834 56.67066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B C N C C N H H H H C C N H N H H H I -0.108570 0.243589 -0.111264 0.072071 0.034516 -0.139811 0.149332 0.088074 0.075194 0.173163 0.029504 -0.002289 -0.116026 0.135835 -0.068398 0.155089 0.049653 0.037570 -0.697233 -0.00000 -5.08837340e+00 -1.83990921e+00 -4.46936943e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.9334 -4.6766 -0.0011 13.7529 -75.4987 -63.5213 -91.5421 5.8970 -0.0014 -0.0021 1.3554 13.3327 -14.6881 5.8970 -0.0014 -0.0021 -63.9319 -30.4435 0.0036 -4.2557 -22.4247 0.0052 37.3886 0.3158 0.0042 0.0094 -2048.6419 -1402.3112 -107.3648 74.7909 0.0122 81.2879 -0.0378 0.0062 0.0016 -564.6708 -457.4210 -340.2409 -0.0174 -0.0395 16.8151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -736.64208 7.051E-9 4.835E-5 7.3921935,-2.0944446,-5.2977488,4.6131593,7.5967761,-2.4379474 C01 [X(C5H8B1I1N4)] -3.3497729 2.6108854 -3.352478 0.000051808 0.000062075 -0.000058582 0.000051399 -0.000084303 0.000157459 -0.000002401 0.000024923 -0.000134429 -0.000064574 -0.000044697 0.000057420 0.000053656 0.000080678 -0.000049465 -0.000042469 -0.000020271 0.000009739 0.000015285 0.000012876 0.000052675 0.000007727 -0.000002629 -0.000002345 -0.000000524 -0.000021464 0.000002937 -0.000024202 0.000000305 -0.000015938 0.000000167 0.000064754 -0.000054660 0.000077321 0.000028836 0.000088946 -0.000045634 -0.000081078 -0.000035171 -0.000007737 0.000019732 0.000010390 -0.000071428 -0.000055213 0.000008565 0.000010798 0.000011837 -0.000006394 -0.000002245 0.000001106 0.000008737 -0.000000347 -0.000004856 -0.000022063 -0.000006599 0.000007387 -0.000017821 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13;19/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;/rA:19nBC3NC3C3NHHHHC3C3NHNHHHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;;/rC:-.5443,1.3657,-.0558;-1.7167,.327,-.1208;-1.7651,-.843,.5166;-2.9315,-1.4982,.2376;-3.6445,-.7041,-.6107;-2.8711,.4169,-.8158;-.9847,-1.2158,1.1629;-3.1558,-2.4711,.6649;-4.6157,-.8386,-1.0758;-3.1246,1.2012,-1.4021;1.4242,2.346,.485;.7782,3.1949,-.3572;-.4423,2.6274,-.7151;-1.0669,3.1132,-1.3404;.6479,1.2236,.6894;.9339,.4423,1.2927;2.3957,2.469,.9568;1.098,4.1648,-.7289;.6942,-1.8859,2.4815; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 51 C1[X(C5H8BIN4)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13;19/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;/rA:19nBC3NC3C3NHHHHC3C3NHNHHHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;;/rC:-.5443,1.3657,-.0558;-1.7167,.327,-.1208;-1.7651,-.843,.5166;-2.9315,-1.4982,.2376;-3.6445,-.7041,-.6107;-2.8711,.4169,-.8158;-.9847,-1.2158,1.1629;-3.1558,-2.4711,.6649;-4.6157,-.8386,-1.0758;-3.1246,1.2012,-1.4021;1.4242,2.346,.485;.7782,3.1949,-.3572;-.4423,2.6274,-.7151;-1.0669,3.1132,-1.3404;.6479,1.2236,.6894;.9339,.4423,1.2927;2.3957,2.469,.9568;1.098,4.1648,-.7289;.6942,-1.8859,2.4815; 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 11 12 14 12 12 14 1 1 1 1 12 12 14 1 14 1 1 1 127 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 3 0 2 0 0 2 1 1 1 1 0 0 2 1 2 1 1 1 5 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "86_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 15 2 13 15 19 3 6 4 7 5 8 6 9 10 12 15 17 13 18 14 16 1.5677 1.4272 1.4131 4.3064 1.3333 1.3504 1.3667 1.0796 1.3633 1.0859 1.3772 1.0852 1.0116 1.3591 1.38 1.087 1.3927 1.0868 1.0085 1.0277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 13 13 15 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 15 11 11 13 1 1 12 1 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 15 15 15 13 15 19 15 19 19 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 17 17 13 18 18 12 14 14 11 16 16 128.3178 125.887 74.8849 105.7952 156.7974 51.0022 126.0664 128.0643 105.8693 110.7363 124.2614 125.0023 107.1045 121.6942 131.2013 105.8484 131.4933 122.6584 110.4415 124.3421 125.2164 109.4157 128.5439 122.0404 108.7396 129.0072 122.2532 107.7081 131.9073 120.3845 108.3415 128.3757 123.2828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 15 15 19 19 2 2 15 15 19 19 2 2 13 13 19 19 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 17 17 12 12 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 2 2 2 2 2 2 13 13 13 13 13 13 15 15 15 15 15 15 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 15 15 15 15 13 13 13 13 3 6 3 6 3 6 12 14 12 14 12 14 11 16 11 16 11 16 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 1 16 1 16 1 14 1 14 -179.9883 -0.0261 0.0536 -179.9842 0.0114 179.9736 -179.9519 -0.0511 0.0128 179.9136 0.0488 179.9496 179.9617 -0.0527 -0.004 179.9815 -179.9858 -0.0002 179.985 -0.0667 0.0159 179.9642 -179.9705 0.0088 -0.0022 179.977 -0.0236 -179.9985 -179.9714 0.0537 0.021 -179.981 179.9925 -0.0095 -0.012 -179.991 179.9898 0.0108 0.0148 179.9648 -179.9926 -0.0426 -0.0065 -179.993 -179.9997 0.0138 -0.0171 -179.9315 -179.9712 0.1144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00372 0.00499 0.00806 0.00883 0.01041 0.01157 0.01297 0.01315 0.01369 0.01859 0.02091 0.02873 0.03672 0.04975 0.05231 0.05710 0.06284 0.09463 0.09950 0.10548 0.10591 0.10863 0.11143 0.11499 0.11830 0.15480 0.17701 0.21699 0.22142 0.24382 0.24569 0.26570 0.33630 0.35941 0.37644 0.38031 0.38112 0.38421 0.38624 0.40271 0.41138 0.42948 0.43601 0.46579 0.48648 0.49292 0.50406 0.54519 0.57981 0.64730 Angle between quadratic step and forces= 63.87 degrees. 1 2 0.00039830 0.00000024 0.00000017 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.96255 2.69705 2.67039 8.13793 2.51956 2.55194 2.58262 2.04012 2.57635 2.05212 2.60258 2.05075 1.91161 2.56838 2.60773 2.05420 2.63178 2.05373 1.90585 1.94200 2.23957 2.19714 1.30699 1.84647 2.73663 0.89016 2.20027 2.23514 1.84777 1.93271 2.16877 2.18170 1.86933 2.12396 2.28989 1.84740 2.29499 2.14079 1.92757 2.17018 2.18544 1.90966 2.24351 2.13001 1.89786 2.25160 2.13372 1.87986 2.30222 2.10111 1.89092 2.24058 2.15169 -3.14139 -0.00046 0.00094 -3.14132 0.00020 3.14113 -3.14075 -0.00089 0.00022 3.14008 0.00085 3.14071 3.14092 -0.00092 -0.00007 3.14127 -3.14134 -0.00000 3.14133 -0.00116 0.00028 3.14097 -3.14108 0.00015 -0.00004 3.14119 -0.00041 -3.14157 -3.14109 0.00094 0.00037 -3.14126 3.14146 -0.00017 -0.00021 -3.14144 3.14142 0.00019 0.00026 3.14098 -3.14146 -0.00074 -0.00011 -3.14147 -3.14159 0.00024 -0.00030 -3.14040 -3.14109 0.00200 0.00004 -0.00002 -0.00003 -0.00002 -0.00004 0.00005 0.00003 0.00004 0.00002 -0.00000 -0.00005 0.00000 0.00002 -0.00005 0.00005 0.00000 0.00007 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00007 -0.00010 -0.00082 -0.00016 0.00018 0.00010 0.00020 0.00005 -0.00001 -0.00018 0.00001 0.00003 -0.00012 0.00014 0.00001 0.00023 0.00000 0.00001 -0.00004 0.00001 -0.00007 -0.00025 0.00006 0.00024 0.00018 0.00057 -0.00052 -0.00005 0.00010 -0.00026 0.00016 -0.00013 0.00001 0.00012 0.00010 -0.00026 0.00016 -0.00001 0.00020 -0.00019 0.00002 0.00006 -0.00008 -0.00003 0.00015 -0.00012 -0.00003 0.00017 -0.00013 -0.00002 0.00009 -0.00007 -0.00020 0.00046 -0.00094 -0.00028 -0.00019 0.00047 -0.00084 0.00089 -0.00022 0.00150 -0.00086 0.00086 0.00067 0.00092 0.00007 0.00032 -0.00025 -0.00000 0.00026 0.00116 -0.00028 0.00062 -0.00052 -0.00015 0.00004 0.00040 0.00041 -0.00003 -0.00050 -0.00093 -0.00037 -0.00033 0.00013 0.00017 0.00021 -0.00016 0.00018 -0.00019 -0.00026 0.00061 -0.00013 0.00074 0.00011 -0.00012 -0.00001 -0.00024 0.00030 -0.00119 -0.00050 -0.00199 0.00017 -0.00007 -0.00010 -0.00082 -0.00016 0.00018 0.00010 0.00020 0.00005 -0.00001 -0.00018 0.00001 0.00003 -0.00012 0.00014 0.00001 0.00023 0.00000 0.00001 -0.00004 0.00001 -0.00007 -0.00025 0.00006 0.00024 0.00018 0.00057 -0.00052 -0.00005 0.00010 -0.00026 0.00016 -0.00013 0.00001 0.00012 0.00010 -0.00026 0.00016 -0.00001 0.00020 -0.00019 0.00002 0.00006 -0.00008 -0.00003 0.00015 -0.00012 -0.00003 0.00017 -0.00013 -0.00002 0.00009 -0.00007 -0.00020 0.00046 -0.00094 -0.00028 -0.00019 0.00047 -0.00084 0.00089 -0.00022 0.00150 -0.00086 0.00086 0.00067 0.00092 0.00007 0.00032 -0.00025 -0.00000 0.00026 0.00116 -0.00028 0.00062 -0.00052 -0.00015 0.00004 0.00040 0.00041 -0.00003 -0.00050 -0.00093 -0.00037 -0.00033 0.00013 0.00017 0.00021 -0.00016 0.00018 -0.00019 -0.00026 0.00061 -0.00013 0.00074 0.00011 -0.00012 -0.00001 -0.00024 0.00030 -0.00119 -0.00050 -0.00199 2.96271 2.69697 2.67029 8.13711 2.51939 2.55211 2.58272 2.04032 2.57640 2.05211 2.60240 2.05076 1.91164 2.56826 2.60787 2.05421 2.63201 2.05374 1.90586 1.94196 2.23958 2.19707 1.30674 1.84654 2.73687 0.89034 2.20084 2.23462 1.84772 1.93281 2.16851 2.18186 1.86919 2.12398 2.29002 1.84750 2.29473 2.14095 1.92755 2.17038 2.18525 1.90968 2.24357 2.12993 1.89783 2.25175 2.13360 1.87983 2.30238 2.10097 1.89090 2.24066 2.15162 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 -3.14159 -0.00000 0.00000 3.14159 -0.00001 3.14158 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 -3.14159 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000020 0.001321 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.046385e-07 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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 15 2 13 15 19 3 6 4 7 5 8 6 9 10 12 15 17 13 18 14 16 1.5677 1.4272 1.4131 4.3064 1.3333 1.3504 1.3667 1.0796 1.3633 1.0859 1.3772 1.0852 1.0116 1.3591 1.38 1.087 1.3927 1.0868 1.0085 1.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 13 13 15 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 15 11 11 13 1 1 12 1 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 15 15 15 13 15 19 15 19 19 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 17 17 13 18 18 12 14 14 11 16 16 128.3178 125.887 74.8849 105.7952 156.7974 51.0022 126.0664 128.0643 105.8693 110.7363 124.2614 125.0023 107.1045 121.6942 131.2013 105.8484 131.4933 122.6584 110.4415 124.3421 125.2164 109.4157 128.5439 122.0404 108.7396 129.0072 122.2532 107.7081 131.9073 120.3845 108.3415 128.3757 123.2828 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 15 19 19 2 2 15 15 19 19 2 2 13 13 19 19 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 17 17 12 12 17 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 2 2 2 2 2 2 13 13 13 13 13 13 15 15 15 15 15 15 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 15 15 15 15 13 13 13 3 6 3 6 3 6 12 14 12 14 12 14 11 16 11 16 11 16 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 1 16 1 16 1 14 1 180.0117 -0.0261 0.0536 180.0158 0.0114 -180.0264 -179.9519 -0.0511 0.0128 179.9136 0.0488 179.9496 179.9617 -0.0527 -0.004 -180.0185 180.0142 -0.0002 -180.015 -0.0667 0.0159 179.9642 180.0295 0.0088 -0.0022 -180.023 -0.0236 -179.9985 -179.9714 0.0537 0.021 -179.981 179.9925 -0.0095 -0.012 180.009 -180.0102 0.0108 0.0148 -180.0352 -179.9926 -0.0426 -0.0065 180.007 180.0003 0.0138 -0.0171 -179.9315 180.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 218 A 206 A 206 373 218 48 48 694.7829192611 19 19 19 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 -0.0116156364 0.000000 1.567712 0.000000 2.587761 1.333292 0.000000 3.739950 2.221661 1.366666 0.000000 3.768728 2.240425 2.196019 1.363345 0.000000 2.625247 1.350427 2.141494 2.186549 1.377226 0.000000 2.888457 2.136318 1.079587 2.173920 3.237575 3.184188 0.000000 4.696810 3.243059 2.146273 1.085934 2.233472 3.257875 2.556769 0.000000 4.740872 3.267235 3.265297 2.235360 1.085208 2.165054 4.282315 2.797644 0.000000 2.915098 2.094810 3.115934 3.164372 2.127637 1.011579 4.123147 4.214202 2.547672 0.000000 2.264597 3.782695 4.510266 5.814803 6.016266 4.884998 4.353026 6.649261 7.004169 5.056038 0.000000 2.277204 3.808557 4.851441 6.011755 5.901381 4.609211 4.987226 6.973061 6.773421 4.505364 1.359128 0.000000 1.427215 2.696149 3.912908 4.911727 4.622128 3.285703 4.311727 5.938170 5.436991 3.114654 2.236737 1.392679 0.000000 2.230897 3.110034 4.425773 5.218437 4.663464 3.286391 5.001279 6.290333 5.317931 2.809549 3.182139 2.092259 1.008532 0.000000 1.413107 2.655526 3.181708 4.519391 4.881712 3.911503 2.973242 5.302730 5.922365 4.313591 1.379951 2.235714 2.265339 3.260540 0.000000 2.203645 3.006171 3.088503 4.452025 5.089105 4.350208 2.539150 5.060357 6.168375 4.930472 2.125278 3.212941 3.271003 4.250831 1.027662 0.000000 3.299463 4.760448 5.336276 6.681039 7.000739 5.923938 5.004775 7.436988 8.014513 6.135660 1.087035 2.206825 3.297657 4.204978 2.162758 2.521366 0.000000 3.314355 4.798007 5.901408 7.017196 6.797875 5.459678 6.071805 8.004470 7.602660 5.202538 2.210825 1.086789 2.176260 2.483258 3.296167 4.239134 2.720525 0.000000 4.306407 4.181146 3.316111 4.281528 5.457409 5.374640 2.237594 4.297054 6.476671 6.260753 4.735883 5.820685 5.646254 6.534496 3.589293 2.625198 4.917897 6.861559 0.000000 C5H8BIN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13;19/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;/rA:19nBC3NC3C3NHHHHC3C3NHNHHHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;;/rC:-1.9247,.5919,.0003;-1.6484,-.9512,-.0002;-.4492,-1.5339,-.0002;-.5726,-2.895,-.0003;-1.9065,-3.1767,.0001;-2.5482,-1.9582,0;.4874,-.997,-.0009;.2961,-3.5466,-.0003;-2.442,-4.1206,.0004;-3.5513,-1.8271,.0004;-1.5851,2.8309,-.0004;-2.9301,2.6352,-.0001;-3.1829,1.2656,.0006;-4.131,.9219,-.0002;-.9437,1.6091,-.0002;.079,1.509,-.0003;-1.0373,3.7698,-.0008;-3.7286,3.3724,.0004;2.3656,.2193,.0001; 0.8022073 0.4044409 0.2688816 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -736.642080024707 -736.642080025 1 5.478248606440e+02 -3.039875731443e+03 1.060637487150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572764408 LenY= 1572716443 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. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 5677 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=467414853. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.26D-14 1.67D-09 XBig12= 7.73D+01 5.65D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.26D-14 1.67D-09 XBig12= 9.33D+00 6.30D-01. 57 vectors produced by pass 2 Test12= 1.26D-14 1.67D-09 XBig12= 1.31D-01 6.21D-02. 57 vectors produced by pass 3 Test12= 1.26D-14 1.67D-09 XBig12= 1.39D-03 7.59D-03. 57 vectors produced by pass 4 Test12= 1.26D-14 1.67D-09 XBig12= 1.26D-05 6.52D-04. 57 vectors produced by pass 5 Test12= 1.26D-14 1.67D-09 XBig12= 5.99D-08 3.68D-05. 50 vectors produced by pass 6 Test12= 1.26D-14 1.67D-09 XBig12= 2.67D-10 2.65D-06. 25 vectors produced by pass 7 Test12= 1.26D-14 1.67D-09 XBig12= 1.36D-12 1.90D-07. 3 vectors produced by pass 8 Test12= 1.26D-14 1.67D-09 XBig12= 7.97D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 420 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.859 -2.701 156.158 -0.000 -0.005 59.162 154.547 0.960 155.700 -0.003 -0.007 74.405 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT733.600S 2024-12-10T17:51:35.000 -14.57099 -14.53709 -14.48501 -14.46153 -10.41436 -10.39043 -10.38237 -10.33217 -10.32908 -6.88038 -6.84042 -4.85445 -4.85249 -4.85109 -1.88926 -1.88883 -1.88756 -1.88582 -1.88570 -1.19323 -1.07056 -1.04975 -0.97374 -0.91225 -0.81475 -0.79599 -0.76306 -0.71403 -0.69397 -0.68000 -0.66851 -0.62244 -0.60617 -0.60209 -0.58301 -0.56610 -0.56056 -0.52014 -0.51038 -0.50574 -0.49511 -0.45403 -0.39000 -0.38568 -0.29218 -0.26510 -0.25441 -0.24774 0.00693 0.06242 0.07465 0.11374 0.12674 0.14956 0.16562 0.17479 0.17902 0.18443 0.19116 0.21220 0.21875 0.23987 0.24979 0.26126 0.28557 0.30043 0.31137 0.34779 0.37960 0.39122 0.40530 0.41482 0.43595 0.46419 0.46898 0.48632 0.49287 0.51846 0.52120 0.54010 0.55507 0.55592 0.56359 0.56750 0.57458 0.57778 0.58790 0.59792 0.60576 0.61009 0.61102 0.63948 0.65115 0.67285 0.68242 0.69340 0.70486 0.71407 0.71513 0.75856 0.76796 0.79521 0.80511 0.81237 0.82074 0.82418 0.84634 0.85107 0.88649 0.89006 0.89712 0.96491 0.96894 0.99727 1.02479 1.04217 1.06329 1.06489 1.08985 1.12456 1.13011 1.17038 1.19181 1.19824 1.20842 1.22822 1.24882 1.28032 1.29590 1.32720 1.36728 1.39496 1.40645 1.41540 1.42447 1.49848 1.54255 1.57650 1.64665 1.67435 1.69813 1.72808 1.73720 1.77152 1.78588 1.79848 1.82385 1.86233 1.87406 1.89531 1.91644 1.92812 1.95630 1.96919 1.96993 1.97938 1.99462 2.03660 2.03841 2.04853 2.05160 2.07304 2.07647 2.11154 2.16582 2.18289 2.22794 2.27283 2.33649 2.39151 2.39725 2.41777 2.43271 2.44220 2.48963 2.51487 2.53326 2.53940 2.69292 2.71927 2.72617 2.76602 2.77973 2.79841 2.80406 2.82242 2.83856 2.87589 2.88998 2.91496 2.94937 2.96901 3.06868 3.08764 3.11951 3.14422 3.29286 3.45895 3.53057 3.65342 3.66084 3.68173 18.87577 18.94439 19.05834 56.67066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B C N C C N H H H H C C N H N H H H I -0.108570 0.243589 -0.111264 0.072070 0.034516 -0.139811 0.149332 0.088074 0.075194 0.173163 0.029504 -0.002289 -0.116026 0.135836 -0.068398 0.155089 0.049653 0.037570 -0.697233 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 15 19 B C N C C N C C N N I -0.108570 0.243589 0.038068 0.160144 0.109710 0.033352 0.079157 0.035281 0.019809 0.086692 -0.697233 -0.00000 -5.08837248e+00 -1.83990915e+00 -4.46593763e-04 1.43859088e+02 -2.70131801e+00 1.56158228e+02 -6.69815017e-05 -4.89260403e-03 5.91624085e+01 -5.9799 -5.4811 -1.6421 -0.0007 -0.0005 -0.0001 49.4029 65.3867 75.3168 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.3991 65.3862 75.3155 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13.3327 -14.6881 5.8970 -0.0014 -0.0021 -63.9318 -30.4435 0.0036 -4.2557 -22.4248 0.0052 37.3886 0.3158 0.0043 0.0094 -2048.6421 -1402.3112 -107.3648 74.7910 0.0122 81.2880 -0.0378 0.0062 0.0016 -564.6708 -457.4210 -340.2409 -0.0174 -0.0395 16.8151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -736.64208 2.592E-9 4.835E-5 0.1479447 0.1580687 -736.4840113 -736.4830671 -736.5332666 7.3922019,-2.0944524,-5.2977495,4.6131602,7.5967785,-2.4379406 C01 [X(C5H8B1I1N4)] -3.3497727 2.610885 -3.3524772 0.4276879 0.0427018 0.1148301 0.0445305 0.540256 -0.1803022 0.1139534 -0.1813315 0.3447822 0.3716101 0.0432676 0.0832035 -0.0487893 0.4174427 -0.1630509 0.1357429 -0.1112209 0.317559 -0.7193481 0.5165221 -0.6327721 0.253351 -0.3865608 0.2978505 -0.4828327 0.4444307 -0.6331283 0.008793 -0.2390269 0.1703488 0.1693225 -0.0075839 0.0686736 -0.061589 -0.159479 0.0031139 -0.1436967 0.0610639 -0.0589983 -0.2850204 -0.0881708 -0.1657174 0.1375486 0.0272411 -0.0389314 -0.2547121 0.0870057 -0.0765515 0.3558591 -0.2443034 0.2200194 -0.2292561 0.0699799 -0.37413 0.9544061 -0.5480092 0.7621438 -0.4203699 0.3563193 -0.3537398 0.6891497 -0.4247503 0.7725329 0.1328982 -0.0068472 -0.0150344 -0.0258721 0.1293121 0.0068287 -0.0042072 0.0175715 0.1544947 0.1002592 -0.0133811 -0.0382663 -0.0030114 0.1093747 0.0398246 -0.0441454 0.0340627 0.1385269 0.2487961 -0.0436611 0.0011827 -0.0764322 0.2276601 -0.0066184 0.0198215 0.011633 0.2955478 -0.0287898 0.2182995 -0.0874081 -0.2040871 0.1246052 -0.2383202 0.152389 -0.0026524 -0.0079097 -0.0393118 -0.3018209 0.2332581 0.0928584 -0.1739532 0.0652662 0.0094952 -0.1538019 -0.0581297 -0.3661444 0.3065049 -0.1900231 -0.0311137 -0.37986 0.0065101 0.0014942 0.1937388 -0.4461706 0.165723 -0.0394974 -0.041692 -0.0109311 0.2408401 0.0165935 -0.0580329 0.0010628 0.2476741 -0.3073564 -0.0757165 0.0295318 0.2364331 -0.8035059 0.427356 -0.1478893 0.2530383 -0.5092362 0.1794297 -0.045927 0.0092973 -0.0863841 0.6760496 -0.3131366 0.0322859 -0.2905125 0.3925404 0.0391791 -0.047112 -0.0406333 -0.0283576 0.0918509 0.0228958 -0.0512775 0.0124091 0.1243928 0.077715 -0.0398203 -0.028522 -0.0518382 0.0186628 0.0566808 -0.0217592 0.0629369 0.1216002 -0.8471381 0.125454 -0.1938951 0.1198526 -0.8484354 0.1923862 -0.190891 0.1956436 -0.8451289 134.4755164|23.0107897|132.8973976|28.9533117|-29.0358366|91.8068107 0.000051864 0.000062013 -0.000058511 0.000051400 -0.000084280 0.000157450 -0.000002373 0.000024930 -0.000134433 -0.000064617 -0.000044679 0.000057396 0.000053651 0.000080688 -0.000049476 -0.000042495 -0.000020307 0.000009749 0.000015299 0.000012870 0.000052688 0.000007725 -0.000002643 -0.000002336 -0.000000498 -0.000021462 0.000002946 -0.000024200 0.000000306 -0.000015938 0.000000145 0.000064671 -0.000054620 0.000077420 0.000028833 0.000089000 -0.000045694 -0.000081109 -0.000035188 -0.000007775 0.000019763 0.000010348 -0.000071398 -0.000055160 0.000008545 0.000010779 0.000011886 -0.000006426 -0.000002294 0.000001107 0.000008711 -0.000000337 -0.000004815 -0.000022085 -0.000006602 0.000007388 -0.000017820 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13;19/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;/rA:19nBC3NC3C3NHHHHC3C3NHNHHHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;;/rC:-.5443,1.3657,-.0558;-1.7167,.327,-.1208;-1.7651,-.843,.5166;-2.9315,-1.4982,.2376;-3.6445,-.7041,-.6107;-2.8711,.4169,-.8158;-.9847,-1.2158,1.1629;-3.1558,-2.4711,.6649;-4.6157,-.8386,-1.0758;-3.1246,1.2012,-1.4021;1.4242,2.346,.485;.7782,3.1949,-.3572;-.4423,2.6274,-.7151;-1.0669,3.1132,-1.3404;.6479,1.2236,.6894;.9339,.4423,1.2927;2.3957,2.469,.9568;1.098,4.1648,-.7289;.6942,-1.8859,2.4815; Gaussian 16 10-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 51 C1[X(C5H8BIN4)] RwB97XD 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 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13;19/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;/rA:19nBC3NC3C3NHHHHC3C3NHNHHHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;;/rC:-.5443,1.3657,-.0558;-1.7167,.327,-.1208;-1.7651,-.843,.5166;-2.9315,-1.4982,.2376;-3.6445,-.7041,-.6107;-2.8711,.4169,-.8158;-.9847,-1.2158,1.1629;-3.1558,-2.4711,.6649;-4.6157,-.8386,-1.0758;-3.1246,1.2012,-1.4021;1.4242,2.346,.485;.7782,3.1949,-.3572;-.4423,2.6274,-.7151;-1.0669,3.1132,-1.3404;.6479,1.2236,.6894;.9339,.4423,1.2927;2.3957,2.469,.9568;1.098,4.1648,-.7289;.6942,-1.8859,2.4815; chk=86_I.chk Mem=12000MB NProc=8 #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 11 12 14 12 12 14 1 1 1 1 12 12 14 1 14 1 1 1 127 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 3 0 2 0 0 2 1 1 1 1 0 0 2 1 2 1 1 1 5 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "86_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 539 A 472 A 472 755 539 48 48 694.7829192611 19 19 19 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 -0.0116156364 0.000000 1.567712 0.000000 2.587761 1.333292 0.000000 3.739950 2.221661 1.366666 0.000000 3.768728 2.240425 2.196019 1.363345 0.000000 2.625247 1.350427 2.141494 2.186549 1.377226 0.000000 2.888457 2.136318 1.079587 2.173920 3.237575 3.184188 0.000000 4.696810 3.243059 2.146273 1.085934 2.233472 3.257875 2.556769 0.000000 4.740872 3.267235 3.265297 2.235360 1.085208 2.165054 4.282315 2.797644 0.000000 2.915098 2.094810 3.115934 3.164372 2.127637 1.011579 4.123147 4.214202 2.547672 0.000000 2.264597 3.782695 4.510266 5.814803 6.016266 4.884998 4.353026 6.649261 7.004169 5.056038 0.000000 2.277204 3.808557 4.851441 6.011755 5.901381 4.609211 4.987226 6.973061 6.773421 4.505364 1.359128 0.000000 1.427215 2.696149 3.912908 4.911727 4.622128 3.285703 4.311727 5.938170 5.436991 3.114654 2.236737 1.392679 0.000000 2.230897 3.110034 4.425773 5.218437 4.663464 3.286391 5.001279 6.290333 5.317931 2.809549 3.182139 2.092259 1.008532 0.000000 1.413107 2.655526 3.181708 4.519391 4.881712 3.911503 2.973242 5.302730 5.922365 4.313591 1.379951 2.235714 2.265339 3.260540 0.000000 2.203645 3.006171 3.088503 4.452025 5.089105 4.350208 2.539150 5.060357 6.168375 4.930472 2.125278 3.212941 3.271003 4.250831 1.027662 0.000000 3.299463 4.760448 5.336276 6.681039 7.000739 5.923938 5.004775 7.436988 8.014513 6.135660 1.087035 2.206825 3.297657 4.204978 2.162758 2.521366 0.000000 3.314355 4.798007 5.901408 7.017196 6.797875 5.459678 6.071805 8.004470 7.602660 5.202538 2.210825 1.086789 2.176260 2.483258 3.296167 4.239134 2.720525 0.000000 4.306407 4.181146 3.316111 4.281528 5.457409 5.374640 2.237594 4.297054 6.476671 6.260753 4.735883 5.820685 5.646254 6.534496 3.589293 2.625198 4.917897 6.861559 0.000000 C5H8BIN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13;19/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;/rA:19nBC3NC3C3NHHHHC3C3NHNHHHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;;/rC:-1.9247,.5919,.0003;-1.6484,-.9512,-.0002;-.4492,-1.5339,-.0002;-.5726,-2.895,-.0003;-1.9065,-3.1767,.0001;-2.5482,-1.9582,0;.4874,-.997,-.0009;.2961,-3.5466,-.0003;-2.442,-4.1206,.0004;-3.5513,-1.8271,.0004;-1.5851,2.8309,-.0004;-2.9301,2.6352,-.0001;-3.1829,1.2656,.0006;-4.131,.9219,-.0002;-.9437,1.6091,-.0002;.079,1.509,-.0003;-1.0373,3.7698,-.0008;-3.7286,3.3724,.0004;2.3656,.2193,.0001; 0.8022073 0.4044409 0.2688816 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 532 532 532 532 532 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -736.891914322128 -736.949172424222 -0.057258102094 -737.126707622319 -0.177535198097 -737.127261923211 -0.000554300892 -737.127301468040 -0.000039544829 -737.127306537884 -0.000005069844 -737.127306967919 -0.000000430035 -737.127307057423 -0.000000089503 -737.127307073712 -0.000000016289 -737.127307075320 -0.000000001609 -737.127307075541 -0.000000000221 -737.127307075569 -0.000000000028 -737.127307076 12 5.505538501947e+02 -3.043334290617e+03 1.060881829722e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572273574 LenY= 1571982514 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. PT1169.100S 2024-12-10T17:54:06.000 -14.55769 -14.52664 -14.47502 -14.45316 -10.40391 -10.37719 -10.36976 -10.32104 -10.31860 -6.87113 -6.85056 -4.86337 -4.86242 -4.86179 -1.89854 -1.89830 -1.89770 -1.89684 -1.89680 -1.19808 -1.08018 -1.05777 -0.98513 -0.91730 -0.82358 -0.79802 -0.76448 -0.71628 -0.69644 -0.68595 -0.67652 -0.62141 -0.60642 -0.60090 -0.58227 -0.56476 -0.56137 -0.51990 -0.51252 -0.50584 -0.49588 -0.45252 -0.39250 -0.38490 -0.29414 -0.27365 -0.26437 -0.25863 0.00284 0.04905 0.05560 0.10264 0.10325 0.11365 0.12686 0.13926 0.14770 0.14838 0.16065 0.16708 0.17306 0.19384 0.20368 0.20577 0.21102 0.21458 0.22712 0.24012 0.25430 0.25442 0.26772 0.26971 0.28214 0.30419 0.30577 0.30696 0.31723 0.32401 0.33679 0.34103 0.34344 0.35561 0.36617 0.36908 0.37374 0.37544 0.39099 0.39100 0.40285 0.40853 0.41333 0.42060 0.43499 0.44028 0.45343 0.46178 0.46530 0.47914 0.48401 0.48649 0.49703 0.50574 0.51603 0.51761 0.52714 0.54167 0.55502 0.55669 0.55869 0.56626 0.58421 0.61194 0.61396 0.61511 0.64556 0.65237 0.65982 0.66354 0.68616 0.70291 0.70913 0.71812 0.72969 0.73426 0.74864 0.75888 0.77790 0.78172 0.80406 0.80914 0.81267 0.82020 0.83132 0.84471 0.86755 0.90702 0.92862 0.93484 0.94698 0.95757 0.97215 0.98436 0.98899 0.99278 1.01057 1.01318 1.01406 1.02428 1.03559 1.04354 1.04789 1.05388 1.06138 1.06808 1.06925 1.08551 1.10337 1.11114 1.12470 1.13375 1.13887 1.13944 1.17101 1.18267 1.18499 1.20832 1.21152 1.23671 1.24061 1.25972 1.27727 1.27952 1.29610 1.30272 1.31050 1.31712 1.32407 1.34638 1.35728 1.37037 1.37079 1.37797 1.38990 1.40014 1.40696 1.44056 1.44374 1.44978 1.48127 1.50776 1.50974 1.51625 1.52383 1.54238 1.54474 1.55881 1.56041 1.57145 1.58304 1.58362 1.59682 1.60950 1.61457 1.62546 1.64535 1.64931 1.66485 1.68530 1.70256 1.70944 1.73645 1.74354 1.75021 1.77572 1.78015 1.82083 1.83494 1.83817 1.85329 1.85472 1.87126 1.89165 1.90534 1.92517 1.94873 1.95777 1.98513 2.04579 2.06392 2.07500 2.08578 2.09132 2.12078 2.13849 2.16455 2.18979 2.20592 2.21973 2.26373 2.27993 2.29723 2.30750 2.33038 2.33091 2.33929 2.37690 2.42781 2.44443 2.46122 2.48032 2.50819 2.54961 2.55219 2.57602 2.62582 2.63017 2.63853 2.64906 2.67448 2.70391 2.70934 2.73372 2.73527 2.79023 2.81364 2.81867 2.83116 2.86053 2.87537 2.88984 2.93808 2.94216 2.94479 2.95656 2.96806 2.98042 2.99208 2.99580 3.01280 3.05055 3.05499 3.05545 3.05990 3.08509 3.08899 3.09275 3.10780 3.12371 3.13908 3.17172 3.17378 3.18336 3.20650 3.21488 3.21572 3.23350 3.23544 3.23632 3.24431 3.24755 3.25590 3.26363 3.26440 3.27384 3.29467 3.29702 3.30608 3.32424 3.33719 3.35267 3.36637 3.38600 3.41167 3.41905 3.43322 3.45449 3.46168 3.47407 3.51398 3.53241 3.53390 3.54388 3.56526 3.57224 3.57942 3.59010 3.62902 3.63005 3.63042 3.64403 3.65097 3.70393 3.71282 3.71414 3.72251 3.72414 3.75015 3.78574 3.79480 3.80050 3.80192 3.81943 3.83136 3.85827 3.86439 3.87735 3.89730 3.93682 3.93816 3.94854 3.96763 3.98436 3.98822 4.00401 4.00430 4.02163 4.03091 4.07583 4.11671 4.13095 4.15293 4.17096 4.20251 4.20533 4.20911 4.22198 4.26381 4.28177 4.29359 4.30936 4.31563 4.38651 4.38691 4.40570 4.41472 4.41480 4.42093 4.44253 4.47721 4.48639 4.51340 4.55949 4.58219 4.59713 4.64457 4.65688 4.66324 4.68982 4.71255 4.73014 4.74431 4.78203 4.80678 4.80821 4.81638 4.82276 4.82761 4.84837 4.86764 4.87611 4.87842 4.89106 4.93432 4.95444 4.97534 4.98948 5.00047 5.00159 5.05018 5.07495 5.09865 5.11228 5.12716 5.13190 5.15033 5.16264 5.20268 5.29239 5.30442 5.31696 5.33708 5.33816 5.38683 5.39841 5.41722 5.44489 5.45692 5.49624 5.51308 5.54108 5.54678 5.60416 5.62574 5.62890 5.64926 5.71327 5.74038 5.74608 5.75319 5.76549 5.78126 5.82788 5.85248 5.95426 6.02193 6.14760 6.19379 6.28344 6.31092 6.36816 6.39436 6.69407 6.77883 6.86194 6.88806 6.98792 7.03871 16.16126 22.98199 23.14804 23.50818 23.62506 23.63530 32.77909 32.90297 32.94929 33.08498 34.86753 34.91763 35.03453 43.02943 119.83781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B C N C C N H H H H C C N H N H H H I 0.245141 0.137691 -0.114472 -0.044265 -0.053741 -0.106562 0.189063 0.168639 0.166869 0.156704 -0.075794 -0.082387 -0.235675 0.108148 -0.223747 0.191451 0.146937 0.141132 -0.715131 -0.00000 -12.6902 -4.6316 -0.0008 13.5089 -76.2083 -64.1947 -92.8224 6.1159 -0.0011 -0.0020 1.5335 13.5471 -15.0806 6.1159 -0.0011 -0.0020 -64.8594 -32.2514 0.0045 -5.6028 -22.7433 0.0067 36.7850 -0.3633 0.0052 0.0088 -2081.0023 -1408.7998 -118.7042 77.7024 0.0162 83.9524 -0.0393 0.0078 0.0032 -572.3032 -468.8232 -347.8447 -0.0147 -0.0440 18.2911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 CECILIA 2024-12-10T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-737.1273071 RMSD=8.020e-09 Dipole=-3.3007562,2.5526306,-3.2918734 Quadrupole=7.5586377,-2.1640323,-5.3946054,4.6443216,7.834972,-2.5468509 PG=C01 [X(C5H8B1I1N4)] 0 -0.5442875808 1.3657072771 -0.0558013653 0 -1.7167229884 0.3270110338 -0.1208150216 0 -1.7650762862 -0.8430235013 0.5166392045 0 -2.9315282299 -1.4982430722 0.2376196743 0 -3.6445237777 -0.7040635062 -0.6106875589 0 -2.8711120926 0.4168862839 -0.815768336 0 -0.9847259444 -1.215769978 1.1628754796 0 -3.1557551298 -2.471061205 0.6649375564 0 -4.6157174785 -0.8385717537 -1.0758388456 0 -3.1246168758 1.2012258193 -1.4021464285 0 1.4241813196 2.3460413195 0.4850079998 0 0.7781506512 3.1949091556 -0.3571896877 0 -0.4422765297 2.627420025 -0.7150561967 0 -1.0668882742 3.1131630548 -1.3403973696 0 0.6478922978 1.2236125208 0.6894426488 0 0.9339096326 0.44232449 1.2926606938 0 2.3957491233 2.4690216017 0.9567883119 0 1.097985897 4.1647910449 -0.7288674474 0 0.6942122664 -1.8859316097 2.4815406881