Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 61 61 252 (5D, 7F) def2SVP 30 30 CS[SG(CBI),X(C6H6N4O2)] CS[SG(CBI),X(C6H6N4O2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 309.81597 0 1 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:-2.0239,.2277,-.7731;-2.0268,.2308,.7706;.1377,.0888,.0031;-.8163,.3038,-1.2342;-.8209,.3089,1.2359;-3.2954,.1623,1.6409;-4.2587,.1034,1.1789;-3.2893,.1555,-1.6479;-4.2543,.0986,-1.1892;-3.1992,.1755,2.8956;-3.1883,.1636,-2.9022;1.4112,1.1379,.0034;2.58,2.9531,-.6769;2.5774,2.9558,.6805;2.8957,3.7745,-1.2855;2.8908,3.7797,1.287;2.0628,1.678,-1.1964;1.4413,1.8005,-1.9701;2.0583,1.6829,1.2033;1.4339,1.8086,1.9742;.9272,-1.9754,.0088; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=7_I.log chk=7_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 11 14 14 12 1 12 1 16 16 12 12 12 1 1 14 1 14 1 127 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 0 0 3 2 2 0 1 0 1 0 0 0 0 0 1 1 2 1 2 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 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 3 6 6 8 8 12 12 13 13 13 14 14 17 19 2 4 8 5 6 4 5 12 21 7 10 9 11 17 19 14 15 17 16 19 18 20 1.5437 1.2949 1.54 1.2949 1.54 1.5771 1.5771 1.65 2.21 1.07 1.2584 1.07 1.2584 1.4682 1.4682 1.3574 1.07 1.4708 1.07 1.4708 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 5 4 4 4 5 5 12 1 2 2 2 7 1 1 9 3 3 17 14 14 15 13 13 16 12 12 13 12 12 14 1 1 1 2 2 2 3 3 3 3 3 3 4 5 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 17 17 17 19 19 19 4 8 8 5 6 6 5 12 21 12 21 21 3 3 7 10 10 9 11 11 17 19 19 15 17 17 16 19 19 13 18 18 14 20 20 110.9616 124.5153 124.5213 110.9616 124.5153 124.5213 103.0956 112.3529 110.2107 112.3529 110.2107 108.5487 106.0646 106.0646 120.0 120.0 120.0 120.0 120.0 120.0 125.1921 125.1921 109.6139 124.5995 110.7521 124.6364 124.5995 110.7521 124.6364 100.7401 113.6732 112.6807 100.7401 113.6732 112.6807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 2 8 2 2 4 4 1 6 1 1 5 5 5 12 21 4 12 21 4 4 5 5 21 21 3 3 19 19 3 3 17 17 15 15 17 17 14 14 15 15 13 13 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 2 2 2 2 4 4 8 8 8 8 5 5 6 6 6 6 4 4 4 5 5 5 12 12 12 12 12 12 17 17 17 17 19 19 19 19 14 14 14 14 17 17 17 17 19 19 19 19 5 6 5 6 3 3 9 11 9 11 3 3 7 10 7 10 1 1 1 2 2 2 17 19 17 19 17 19 13 18 13 18 14 20 14 20 16 19 16 19 12 18 12 18 12 20 12 20 0.0 179.5249 -179.5249 0.0 10.5722 -169.9029 -0.2692 179.7308 -179.7308 0.2692 -10.5722 169.9029 0.2692 -179.7308 179.7308 -0.2692 -15.9928 -137.1807 101.6274 15.9928 137.1807 -101.6274 -31.8567 147.5772 -147.5772 31.8567 90.283 -90.283 152.9799 32.2035 -26.5291 -147.3054 -152.9799 -32.2035 26.5291 147.3054 0.0 178.7922 -178.7922 0.0 15.9787 137.4587 -162.813 -41.333 -15.9787 -137.4587 162.813 41.333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 147 121 A' A" 137 115 A' A" 459 268 1075.8863425386 12 3.06e+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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 24763 LenC2= 5909 LenP2D= 16276. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 252 RedAO= T EigKep= 1.51D-03 NBF= 137 115 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 137 115 Berny optimization. local minimum Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00230 0.00237 0.00237 0.00666 0.00771 0.00803 0.00892 0.01133 0.01256 0.01429 0.01787 0.02049 0.02137 0.04659 0.07156 0.07753 0.09923 0.10628 0.12173 0.14974 0.15322 0.16000 0.16000 0.16000 0.16012 0.18686 0.20755 0.21843 0.21999 0.22000 0.22995 0.24656 0.24956 0.24983 0.24991 0.25000 0.25441 0.26161 0.27693 0.28519 0.29818 0.32265 0.35872 0.35983 0.37230 0.37230 0.37353 0.39306 0.46624 0.47688 0.48382 0.62205 0.63933 0.71044 0.80209 0.82594 -3.60632124e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.87094 2.41550 2.84470 2.41550 2.84470 2.87159 2.87159 3.02039 4.27836 2.11485 2.26748 2.11485 2.26748 2.52544 2.52544 2.57104 2.05044 2.60548 2.05044 2.60548 1.92016 1.92016 1.95214 2.19476 2.13582 1.95214 2.19476 2.13582 1.89838 1.92862 1.92184 1.92862 1.92184 1.86461 1.81026 1.81026 2.02037 2.15565 2.10716 2.02037 2.15565 2.10716 2.21788 2.21788 1.84742 2.28408 1.85453 2.14457 2.28408 1.85453 2.14457 1.93410 2.12052 2.22855 1.93410 2.12052 2.22855 0.00000 3.10917 -3.10917 -0.00000 0.03204 -3.14070 -0.18116 2.95731 2.99606 -0.14865 -0.03204 3.14070 0.18116 -2.95731 -2.99606 0.14865 -0.05108 -2.17107 2.05633 0.05108 2.17107 -2.05633 -0.52179 2.62378 -2.62378 0.52179 1.56880 -1.56880 -3.12492 0.02219 0.01337 -3.12270 3.12492 -0.02219 -0.01337 3.12270 0.00000 3.13777 -3.13777 -0.00000 -0.00840 3.12725 3.13663 -0.01090 0.00840 -3.12725 -3.13663 0.01090 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 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 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00010 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00008 -0.00000 -0.00000 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00012 0.00012 0.00000 0.00003 -0.00008 -0.00014 -0.00014 -0.00001 -0.00000 -0.00003 0.00008 0.00014 0.00014 0.00001 0.00000 -0.00005 -0.00000 -0.00008 0.00005 0.00000 0.00008 0.00023 -0.00027 0.00027 -0.00023 0.00025 -0.00025 -0.00039 -0.00033 0.00002 0.00008 0.00039 0.00033 -0.00002 -0.00008 -0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00008 -0.00005 -0.00012 0.00001 0.00008 0.00005 0.00012 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00022 -0.00002 0.00003 -0.00002 0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 0.00001 0.00015 -0.00002 0.00015 -0.00002 -0.00027 0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00003 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00007 0.00005 0.00001 -0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00005 -0.00023 0.00003 -0.00005 0.00023 -0.00003 0.00013 0.00007 -0.00007 -0.00013 0.00003 -0.00003 -0.00008 -0.00011 -0.00003 -0.00006 0.00008 0.00011 0.00003 0.00006 0.00000 -0.00007 0.00007 -0.00000 0.00002 0.00005 0.00008 0.00011 -0.00002 -0.00005 -0.00008 -0.00011 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00012 -0.00003 0.00012 -0.00003 -0.00019 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00000 -0.00010 0.00010 -0.00000 -0.00000 -0.00009 -0.00011 -0.00014 -0.00000 -0.00004 0.00000 0.00009 0.00011 0.00014 0.00000 0.00004 0.00000 -0.00023 -0.00005 -0.00000 0.00023 0.00005 0.00037 -0.00020 0.00020 -0.00037 0.00028 -0.00028 -0.00047 -0.00044 -0.00000 0.00003 0.00047 0.00044 0.00000 -0.00003 -0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00000 0.00003 -0.00003 0.00001 2.87096 2.41549 2.84467 2.41549 2.84467 2.87156 2.87156 3.02040 4.27848 2.11484 2.26748 2.11484 2.26748 2.52542 2.52542 2.57102 2.05045 2.60548 2.05045 2.60548 1.92016 1.92016 1.95213 2.19473 2.13585 1.95213 2.19473 2.13585 1.89839 1.92875 1.92181 1.92875 1.92181 1.86442 1.81027 1.81027 2.02037 2.15563 2.10718 2.02037 2.15563 2.10718 2.21790 2.21790 1.84738 2.28410 1.85452 2.14456 2.28410 1.85452 2.14456 1.93413 2.12051 2.22853 1.93413 2.12051 2.22853 0.00000 3.10908 -3.10908 -0.00000 0.03204 -3.14080 -0.18127 2.95717 2.99606 -0.14869 -0.03204 3.14080 0.18127 -2.95717 -2.99606 0.14869 -0.05108 -2.17130 2.05628 0.05108 2.17130 -2.05628 -0.52143 2.62359 -2.62359 0.52143 1.56909 -1.56909 -3.12539 0.02175 0.01337 -3.12268 3.12539 -0.02175 -0.01337 3.12268 0.00000 3.13775 -3.13775 0.00000 -0.00839 3.12722 3.13666 -0.01091 0.00839 -3.12722 -3.13666 0.01091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.000420 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.803209e-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 1 1 1 2 2 3 3 3 3 6 6 8 8 12 12 13 13 13 14 14 17 19 2 4 8 5 6 4 5 12 21 7 10 9 11 17 19 14 15 17 16 19 18 20 1.5192 1.2782 1.5054 1.2782 1.5054 1.5196 1.5196 1.5983 2.264 1.1191 1.1999 1.1191 1.1999 1.3364 1.3364 1.3605 1.085 1.3788 1.085 1.3788 1.0161 1.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 5 4 4 4 5 5 12 1 2 2 2 7 1 1 9 3 3 17 14 14 15 13 13 16 12 12 13 12 12 14 1 1 1 2 2 2 3 3 3 3 3 3 4 5 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 17 17 17 19 19 19 4 8 8 5 6 6 5 12 21 12 21 21 3 3 7 10 10 9 11 11 17 19 19 15 17 17 16 19 19 13 18 18 14 20 20 111.8493 125.7502 122.3736 111.8493 125.7502 122.3736 108.7692 110.5021 110.1132 110.5021 110.1132 106.8343 103.7205 103.7205 115.7589 123.5096 120.7312 115.7589 123.5096 120.7312 127.0753 127.0753 105.8491 130.8679 106.2568 122.8749 130.8679 106.2568 122.8749 110.8157 121.4967 127.6867 110.8157 121.4967 127.6867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 2 8 2 2 4 4 1 6 1 1 5 5 5 12 21 4 12 21 4 4 5 5 21 21 3 3 19 19 3 3 17 17 15 15 17 17 14 14 15 15 13 13 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 2 2 2 2 4 4 8 8 8 8 5 5 6 6 6 6 4 4 4 5 5 5 12 12 12 12 12 12 17 17 17 17 19 19 19 19 14 14 14 14 17 17 17 17 19 19 19 5 6 5 6 3 3 9 11 9 11 3 3 7 10 7 10 1 1 1 2 2 2 17 19 17 19 17 19 13 18 13 18 14 20 14 20 16 19 16 19 12 18 12 18 12 20 12 0.0 178.1425 -178.1425 0.0 1.8358 -179.9491 -10.3796 169.4415 171.6618 -8.5171 -1.8358 179.9491 10.3796 -169.4415 -171.6618 8.5171 -2.9267 -124.393 117.8188 2.9267 124.393 -117.8188 -29.8965 150.3318 -150.3318 29.8965 89.8858 -89.8858 -179.0444 1.2717 0.7662 -178.9177 179.0444 -1.2717 -0.7662 178.9177 0.0 179.7812 -179.7812 0.0 -0.4811 179.1783 179.7158 -0.6248 0.4811 -179.1783 -179.7158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0136274332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:-2.0239,.2277,-.7731;-2.0268,.2309,.7706;.1377,.0888,.0031;-.8163,.3038,-1.2342;-.8209,.3089,1.2359;-3.2954,.1623,1.641;-4.2587,.1034,1.1789;-3.2893,.1556,-1.6479;-4.2543,.0986,-1.1892;-3.1992,.1755,2.8956;-3.1883,.1636,-2.9022;1.4112,1.1378,.0033;2.58,2.953,-.6769;2.5774,2.9558,.6805;2.8957,3.7745,-1.2856;2.8908,3.7797,1.287;2.0628,1.678,-1.1964;1.4413,1.8005,-1.9701;2.0583,1.6829,1.2033;1.4339,1.8086,1.9742;.9272,-1.9754,.0088; 0.000000 1.543679 0.000000 2.300951 2.300951 0.000000 1.294916 2.343065 1.577119 0.000000 2.343065 1.294916 1.577119 2.470170 0.000000 2.729209 1.540000 3.804514 3.799047 2.511703 0.000000 2.969836 2.272510 4.550951 4.208740 3.444390 1.070000 0.000000 1.540000 2.729209 3.804514 2.511703 3.799047 3.288887 2.988878 0.000000 2.272510 2.969836 4.550951 3.444390 4.208740 2.988878 2.368125 1.070000 0.000000 3.852678 2.427572 4.416862 4.769686 2.903140 1.258400 2.018653 4.544454 4.219598 0.000000 2.427572 3.852678 4.416862 2.903140 4.769686 4.544454 4.219598 1.258400 2.018653 5.797855 0.000000 3.637527 3.637527 1.650000 2.681255 2.681255 5.078017 5.882208 5.078017 5.882208 5.526947 5.526947 0.000000 5.350971 5.543309 3.825091 4.343263 4.713485 6.905167 7.637548 6.573963 7.424126 7.340044 6.782789 2.263545 0.000000 5.543309 5.350971 3.825091 4.713485 4.343263 6.573963 7.424126 6.905167 7.637548 6.782789 7.340044 2.263545 1.357402 0.000000 6.086448 6.404379 4.780339 5.082030 5.672894 7.742240 8.410437 7.175052 8.040104 8.220834 7.257183 3.288869 1.070000 2.153350 0.000000 6.404379 6.086448 4.780339 5.672894 5.082030 7.175052 8.040104 7.742240 8.410437 7.257183 8.220834 3.288869 2.153350 1.070000 2.572573 0.000000 4.357062 4.763224 2.769552 3.190468 4.013313 6.249691 6.934185 5.582686 6.511544 6.833029 5.725150 1.468201 1.470780 2.328199 2.257656 3.357133 0.000000 3.989301 4.690769 2.919441 2.806865 4.197818 6.177412 6.729538 5.018759 5.995498 6.917375 4.998138 2.081979 2.073028 3.106686 2.545663 4.077683 1.000000 0.000000 4.763224 4.357062 2.769552 4.013313 3.190468 5.582686 6.511544 6.249691 6.934185 5.725150 6.833029 1.468201 2.328199 1.470780 3.357133 2.257656 2.399671 3.234982 0.000000 4.690769 3.989301 2.919441 4.197818 2.806865 5.018759 5.995498 6.177412 6.729538 4.998138 6.917375 2.081979 3.106686 2.073028 4.077683 2.545663 3.234982 3.944338 1.000000 0.000000 3.764857 3.764857 2.210000 3.127243 3.127243 5.006421 5.708283 5.006421 5.708283 5.476006 5.476006 3.150647 5.243222 5.243222 6.213800 6.213800 4.011117 4.293943 4.011117 4.293943 0.000000 C7H6BIN4O2 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:.457,-1.946,.7718;.457,-1.946,-.7718;.179,.2037,0;.457,-.7368,1.2351;.457,-.7368,-1.2351;.4675,-3.2149,-1.6444;.4712,-4.1808,-1.1841;.4675,-3.2149,1.6444;.4712,-4.1808,1.1841;.4718,-3.1158,-2.8989;.4718,-3.1158,2.8989;1.1448,1.5415,0;2.8833,2.8224,.6787;2.8833,2.8224,-.6787;3.6842,3.1887,1.2863;3.6842,3.1887,-1.2863;1.6448,2.2241,1.1998;1.8084,1.6103,1.9722;1.6448,2.2241,-1.1998;1.8084,1.6103,-1.9722;-1.9313,.8601,0; 0.3984234 0.3091206 0.2538213 -19.26745 -19.26741 -14.56699 -14.56691 -14.43825 -14.43820 -10.46732 -10.40277 -10.40267 -10.39804 -10.39739 -10.35847 -10.35843 -6.93361 -6.90161 -4.95381 -4.94241 -4.94153 -1.98807 -1.98463 -1.98385 -1.97411 -1.97410 -1.14700 -1.12005 -1.11872 -1.04502 -1.03514 -0.94078 -0.89983 -0.81508 -0.78832 -0.76665 -0.74479 -0.73671 -0.70552 -0.65823 -0.62705 -0.62160 -0.61860 -0.59411 -0.57976 -0.57452 -0.55645 -0.52470 -0.52384 -0.51843 -0.51003 -0.48200 -0.47659 -0.46299 -0.45091 -0.39882 -0.38559 -0.37910 -0.36490 -0.35199 -0.33367 -0.33263 -0.31794 -0.31554 -0.05627 -0.03417 -0.00014 0.03319 0.07618 0.10861 0.13273 0.14157 0.14442 0.14739 0.16252 0.17228 0.17293 0.19463 0.22820 0.23236 0.23520 0.27138 0.27266 0.28536 0.30054 0.31966 0.32248 0.33924 0.34641 0.38714 0.39879 0.40400 0.41015 0.41410 0.43390 0.46380 0.47599 0.48062 0.48827 0.48847 0.50167 0.51496 0.52278 0.52681 0.52715 0.53594 0.54280 0.56454 0.57865 0.59700 0.60324 0.61155 0.63249 0.65402 0.65853 0.68045 0.68544 0.70271 0.70912 0.70948 0.71240 0.72124 0.72209 0.73392 0.74131 0.74842 0.75156 0.78033 0.78080 0.79855 0.81011 0.81619 0.82524 0.84895 0.88598 0.90843 0.93571 0.95101 0.95837 0.98648 1.01618 1.02917 1.04858 1.05808 1.07059 1.09619 1.09854 1.11418 1.11933 1.12555 1.14861 1.15140 1.15659 1.18365 1.19414 1.19990 1.21346 1.24477 1.25620 1.29230 1.31287 1.34264 1.34279 1.39891 1.40956 1.42973 1.43184 1.45220 1.47984 1.50894 1.53659 1.55181 1.57265 1.57842 1.59314 1.60852 1.61442 1.65188 1.65457 1.69543 1.71505 1.74145 1.76188 1.77871 1.78632 1.79261 1.87682 1.90138 1.91716 1.92011 1.92455 1.93390 1.93809 1.95523 1.96230 1.99622 2.01882 2.02741 2.04606 2.05856 2.08450 2.14408 2.16030 2.16656 2.18935 2.21082 2.21902 2.28445 2.29782 2.36140 2.37251 2.37435 2.46348 2.46827 2.50431 2.53122 2.55074 2.56503 2.61927 2.67378 2.68831 2.69813 2.70888 2.72796 2.73456 2.74542 2.77169 2.77876 2.78556 2.81573 2.82751 2.83582 2.90878 2.92236 2.92343 2.97969 3.01682 3.01813 3.12603 3.15357 3.16073 3.21861 3.23110 3.24849 3.34442 3.37278 3.43009 3.43984 3.53795 3.60647 3.65696 18.84495 18.86691 19.14970 56.68065 1-A'. 6.9829 4.2637 -0.0000 8.1817 -86.9125 -93.3624 -124.7975 16.9572 0.0000 -0.0000 14.7783 8.3284 -23.1067 16.9572 0.0000 -0.0000 -31.9078 8.3337 0.0000 10.9720 60.2997 -0.0000 -16.8017 94.3179 -0.0000 -0.0000 -1390.3679 -2740.4465 -1340.9368 -5.1167 -0.0000 -90.4473 0.0000 -0.0000 -0.0000 -593.2681 -399.8826 -847.0408 -0.0000 0.0000 25.9256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:-1.9761,.1584,-.7606;-1.9789,.1616,.7586;.0921,.0968,.003;-.7888,.1484,-1.2341;-.7935,.1534,1.2366;-3.2013,.2123,1.6357;-4.1808,.0689,1.1137;-3.1951,.2056,-1.6425;-4.1766,.0643,-1.1236;-3.1592,.3965,2.8207;-3.1486,.3849,-2.828;1.1296,1.3126,.0025;2.5304,2.916,-.6785;2.5279,2.9187,.6821;3.0717,3.5323,-1.3887;3.0665,3.538,1.3918;1.6563,1.9219,-1.064;1.404,1.649,-2.0097;1.6522,1.9263,1.0684;1.3964,1.6572,2.0143;1.3149,-1.8086,.0092; 0.000000 1.519236 0.000000 2.205537 2.205537 0.000000 1.278228 2.321076 1.519579 0.000000 2.321076 1.278228 1.519579 2.470666 0.000000 2.691935 1.505351 3.677733 3.749662 2.441415 0.000000 2.895141 2.232220 4.414987 4.126001 3.390602 1.119128 0.000000 1.505351 2.691935 3.677733 2.441415 3.749662 3.278248 2.930354 0.000000 2.232220 2.895141 4.414987 3.390602 4.126001 2.930354 2.237332 1.119128 0.000000 3.779150 2.387517 4.312769 4.703319 2.857466 1.199899 2.016090 4.467399 4.086890 0.000000 2.387517 3.779150 4.312769 2.857466 4.703319 4.467399 4.086890 1.199899 2.016090 5.648717 0.000000 3.399991 3.399991 1.598319 2.562236 2.562236 4.757648 5.566180 4.757648 5.566180 5.213029 5.213029 0.000000 5.283853 5.475955 3.789099 4.357251 4.727268 6.746665 7.507185 6.407598 7.301634 7.138856 6.578600 2.235295 0.000000 5.475955 5.283853 3.789099 4.727268 4.357251 6.407598 7.301634 6.746665 7.507185 6.578600 7.138856 2.235295 1.360537 0.000000 6.103923 6.440657 4.755794 5.136042 5.766155 7.714929 8.417618 7.099653 8.039618 8.147176 7.118314 3.260993 1.085048 2.227164 0.000000 6.440657 6.103923 4.755794 5.766155 5.136042 7.099653 8.039618 7.714929 8.417618 7.118314 8.147176 3.260993 2.227164 1.085048 2.780469 0.000000 4.049159 4.431189 2.629838 3.025350 3.797552 5.814390 6.499790 5.178447 6.121780 6.372312 5.344208 1.336407 1.378762 2.191417 2.168506 3.260632 0.000000 3.899586 4.617385 2.860302 2.768003 4.195701 6.046641 6.591068 4.834259 5.868480 6.761955 4.795140 2.058485 2.155552 3.181393 2.591158 4.231173 1.016106 0.000000 4.431189 4.049159 2.629838 3.797552 3.025350 5.178447 6.121780 5.814390 6.499790 5.344208 6.372312 1.336407 2.191417 1.378762 3.260632 2.168506 2.132485 3.100593 0.000000 4.617385 3.899586 2.860302 4.195701 2.768003 4.834259 5.868480 6.046641 6.591068 4.795140 6.761955 2.058485 3.181393 2.155552 4.231173 2.591158 3.100593 4.024042 1.016106 0.000000 3.910532 3.910532 2.264010 3.130649 3.130649 5.208216 5.911595 5.208216 5.911595 5.725710 5.725710 3.126708 4.926658 4.926658 5.793624 5.793624 3.896797 4.004861 3.896797 4.004861 0.000000 C7H6BIN4O2 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:.2488,-2.0189,.7596;.2488,-2.0189,-.7596;.1102,.047,0;.1964,-.8337,1.2353;.1964,-.8337,-1.2353;.3423,-3.237,-1.6391;.2358,-4.222,-1.1187;.3423,-3.237,1.6391;.2358,-4.222,1.1187;.5223,-3.1861,-2.8244;.5223,-3.1861,2.8244;1.2873,1.1282,0;2.8399,2.5853,.6803;2.8399,2.5853,-.6803;3.4376,3.1475,1.3902;3.4376,3.1475,-1.3902;1.8792,1.6748,1.0662;1.6177,1.411,2.012;1.8792,1.6748,-1.0662;1.6177,1.411,-2.012;-1.8386,1.1995,0; 0.4209438 0.3095623 0.2571125 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= 267 267 267 267 267 MxSgAt= 21 MxSgA2= 21. 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 24763 LenC2= 5953 LenP2D= 16503. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 252 RedAO= T EigKep= 1.27D-03 NBF= 137 115 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 137 115 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= 267 267 267 267 267 MxSgAt= 21 MxSgA2= 21. 1 = 8.36D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A') 2.74726492e+00 1.67747521e+00 2.22059691e-15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 5 7 7 6 1 6 1 8 8 6 6 6 1 1 7 1 7 1 53 0.011219949 0.001241622 0.003374255 0.011232555 0.001227882 -0.003337140 -0.031710476 0.032223599 -0.000125531 -0.010997864 -0.013082613 0.005382347 -0.010977668 -0.013104626 -0.005370009 0.060025438 0.007551574 0.091366025 -0.023419333 -0.002140628 -0.014996401 0.060368284 0.007177866 -0.091170053 -0.023475518 -0.002079386 0.014916962 -0.011209159 -0.001140914 -0.081726441 -0.011516090 -0.000806355 0.081687744 0.052877333 0.005323594 0.000088417 -0.002781423 -0.036284880 0.019027789 -0.002710205 -0.036362508 -0.018889372 0.006431414 0.004418279 -0.013870359 0.006379299 0.004475085 0.013876213 -0.030322585 0.035924753 0.124750352 -0.011585611 -0.013299175 -0.020095833 -0.029853477 0.035413417 -0.125009428 -0.011661120 -0.013216869 0.020106456 0.003686257 -0.003459715 0.000014007 0.125009428 0.036915190 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) Closed 1 1 1 -961.757252340443 -961.757254090055 -0.000001749612 -961.757254221881 -0.000000131826 -961.757254231359 -0.000000009478 -961.757254235394 -0.000000004035 -961.757254235633 -0.000000000240 -961.757254235723 -0.000000000090 -961.757254235744 -0.000000000021 -961.757254235756 -0.000000000012 -961.757254235747 0.000000000009 -961.757254236 10 7.715481473349e+02 -4.380571797365e+03 1.546564114639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1318545868 LenY= 1318473603 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. (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT2781.800S 2024-09-25T11:55:32.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C B N N C H C H O O C C C H H N H N H I -0.079763 -0.079763 -0.049210 -0.136477 -0.136477 0.237854 0.011339 0.237854 0.011339 -0.218951 -0.218951 0.236988 0.048650 0.048650 0.077191 0.077191 -0.174128 0.200389 -0.174128 0.200389 -0.119986 -0.00000 -19.26453 -19.26450 -14.56530 -14.56529 -14.43196 -14.43191 -10.41550 -10.39619 -10.39557 -10.39428 -10.39418 -10.34861 -10.34854 -6.92084 -6.87839 -4.94036 -4.92986 -4.92917 -1.97453 -1.97144 -1.97081 -1.96186 -1.96184 -1.20183 -1.14918 -1.14815 -1.06076 -1.05039 -0.95282 -0.92122 -0.81711 -0.80642 -0.77492 -0.75763 -0.74011 -0.71539 -0.65002 -0.64290 -0.63225 -0.61781 -0.60837 -0.59183 -0.58548 -0.58270 -0.53454 -0.53282 -0.52500 -0.51657 -0.49375 -0.48838 -0.46400 -0.45127 -0.39650 -0.38914 -0.37851 -0.35634 -0.34647 -0.34556 -0.33136 -0.31006 -0.30760 -0.03757 0.01340 0.02832 0.05054 0.09363 0.10239 0.13797 0.14432 0.14880 0.15679 0.17225 0.19428 0.21243 0.21972 0.22277 0.24950 0.26298 0.26623 0.27607 0.30450 0.31621 0.32624 0.34276 0.36826 0.38070 0.40220 0.40673 0.42080 0.42388 0.44879 0.45188 0.47576 0.48488 0.48856 0.49937 0.50255 0.51198 0.51849 0.52259 0.53422 0.53791 0.53937 0.56563 0.57747 0.59387 0.60370 0.60435 0.62534 0.64239 0.67252 0.68548 0.69685 0.70571 0.70901 0.71681 0.72044 0.73089 0.73460 0.73728 0.75086 0.75789 0.77079 0.79069 0.79226 0.80762 0.81927 0.82135 0.82414 0.83564 0.88556 0.91054 0.91504 0.93624 0.94527 0.96115 1.00877 1.03313 1.03856 1.06243 1.07135 1.08600 1.10405 1.11173 1.11971 1.12309 1.16437 1.17973 1.18787 1.19913 1.22281 1.23198 1.23845 1.25597 1.26939 1.27674 1.28232 1.33050 1.33728 1.35380 1.35902 1.39837 1.43330 1.45933 1.46643 1.49454 1.49749 1.52333 1.53658 1.55616 1.57351 1.62744 1.63511 1.64566 1.67472 1.72222 1.75308 1.76298 1.77480 1.78560 1.78661 1.85248 1.85763 1.88847 1.90339 1.90707 1.94501 1.96142 1.96713 1.97173 1.98370 1.98941 1.99778 2.03470 2.04640 2.07098 2.07231 2.14222 2.17224 2.17667 2.20393 2.20529 2.23967 2.29459 2.32467 2.37714 2.39458 2.41156 2.41244 2.46998 2.50585 2.51734 2.54981 2.61584 2.61944 2.67422 2.67789 2.71083 2.74684 2.75236 2.76145 2.76616 2.78814 2.79326 2.80219 2.80335 2.84051 2.84273 2.88663 2.90122 2.91426 2.94447 3.03461 3.05867 3.08266 3.13632 3.14689 3.23048 3.24073 3.25645 3.37483 3.44933 3.50876 3.58168 3.60576 3.66426 3.68405 3.73304 18.85444 18.87069 19.12655 56.68585 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C B N N C H C H O O C C C H H N H N H I -0.084849 -0.084849 -0.190895 -0.087085 -0.087085 0.198955 0.001457 0.198955 0.001457 -0.171429 -0.171429 0.221553 0.052702 0.052702 0.081290 0.081290 -0.110955 0.200540 -0.110955 0.200540 -0.191911 -0.00000 1-A'. 2.73911794e+00 2.03028007e+00 -5.24787101e-16 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9621 5.1605 0.0000 8.6661 -92.1657 -93.6199 -119.1661 19.2785 -0.0000 -0.0000 9.4849 8.0307 -17.5155 19.2785 -0.0000 -0.0000 -37.8056 57.6509 -0.0000 7.4732 57.8386 -0.0000 -12.6582 102.3242 0.0000 -0.0000 -1446.7721 -2685.4243 -1242.1930 22.2694 -0.0000 32.5199 -0.0000 0.0000 -0.0000 -585.3700 -388.1320 -800.6133 -0.0000 -0.0000 63.2363 (A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A') (A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A') (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(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' -961.7572542 3.408E-9 1.305E-5 4.927052,8.0952745,-13.0223266,14.2555701,0.0045277,-0.016459 CS [SG(C1B1I1),X(C6H6N4O2)] 1.9290147 2.8113524 -0.0021326 -0.000008569 -0.000004854 -0.000016677 -0.000008631 -0.000004785 0.000016664 -0.000039586 0.000045626 -0.000000168 -0.000001187 -0.000008827 0.000009600 -0.000001151 -0.000008866 -0.000009568 -0.000000563 0.000003054 0.000000636 0.000002858 0.000000614 -0.000004803 -0.000000560 0.000003051 -0.000000651 0.000002840 0.000000633 0.000004811 0.000006265 -0.000000112 -0.000006451 0.000006241 -0.000000086 0.000006475 0.000052078 -0.000014324 0.000000127 -0.000012341 -0.000010134 0.000014539 -0.000012286 -0.000010193 -0.000014543 0.000000410 -0.000000465 -0.000003292 0.000000398 -0.000000451 0.000003296 0.000001372 0.000008277 0.000028376 0.000000474 -0.000002294 -0.000002083 0.000001478 0.000008161 -0.000028404 0.000000466 -0.000002285 0.000002094 0.000009994 -0.000001740 0.000000022 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:-1.9761,.1584,-.7606;-1.9789,.1616,.7586;.0921,.0968,.003;-.7888,.1484,-1.2341;-.7935,.1534,1.2366;-3.2013,.2123,1.6357;-4.1808,.0689,1.1137;-3.1951,.2056,-1.6425;-4.1766,.0643,-1.1236;-3.1592,.3965,2.8206;-3.1486,.3849,-2.828;1.1296,1.3126,.0025;2.5304,2.916,-.6785;2.5279,2.9187,.6821;3.0717,3.5323,-1.3887;3.0665,3.538,1.3918;1.6563,1.9219,-1.064;1.404,1.649,-2.0097;1.6522,1.9263,1.0684;1.3964,1.6572,2.0143;1.3149,-1.8086,.0092; Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.02 30 CS[SG(CBI),X(C6H6N4O2)] 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 0 0 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:-1.9761,.1584,-.7606;-1.9789,.1616,.7586;.0921,.0968,.003;-.7888,.1484,-1.2341;-.7935,.1534,1.2366;-3.2013,.2123,1.6357;-4.1808,.0689,1.1137;-3.1951,.2056,-1.6425;-4.1766,.0643,-1.1236;-3.1592,.3965,2.8207;-3.1486,.3849,-2.828;1.1296,1.3126,.0025;2.5304,2.916,-.6785;2.5279,2.9187,.6821;3.0717,3.5323,-1.3887;3.0665,3.538,1.3918;1.6563,1.9219,-1.064;1.404,1.649,-2.0097;1.6522,1.9263,1.0684;1.3964,1.6572,2.0143;1.3149,-1.8086,.0092; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 11 14 14 12 1 12 1 16 16 12 12 12 1 1 14 1 14 1 127 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 0 0 3 2 2 0 1 0 1 0 0 0 0 0 1 1 2 1 2 1 5 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "7_I.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 1 1 1 2 2 3 3 3 3 6 6 8 8 12 12 13 13 13 14 14 17 19 2 4 8 5 6 4 5 12 21 7 10 9 11 17 19 14 15 17 16 19 18 20 1.5192 1.2782 1.5054 1.2782 1.5054 1.5196 1.5196 1.5983 2.264 1.1191 1.1999 1.1191 1.1999 1.3364 1.3364 1.3605 1.085 1.3788 1.085 1.3788 1.0161 1.0161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 5 4 4 4 5 5 12 1 2 2 2 7 1 1 9 3 3 17 14 14 15 13 13 16 12 12 13 12 12 14 1 1 1 2 2 2 3 3 3 3 3 3 4 5 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 17 17 17 19 19 19 4 8 8 5 6 6 5 12 21 12 21 21 3 3 7 10 10 9 11 11 17 19 19 15 17 17 16 19 19 13 18 18 14 20 20 111.8493 125.7502 122.3736 111.8493 125.7502 122.3736 108.7692 110.5021 110.1132 110.5021 110.1132 106.8343 103.7205 103.7205 115.7589 123.5096 120.7312 115.7589 123.5096 120.7312 127.0753 127.0753 105.8491 130.8679 106.2568 122.8749 130.8679 106.2568 122.8749 110.8157 121.4967 127.6867 110.8157 121.4967 127.6867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 8 8 2 8 2 2 4 4 1 6 1 1 5 5 5 12 21 4 12 21 4 4 5 5 21 21 3 3 19 19 3 3 17 17 15 15 17 17 14 14 15 15 13 13 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 2 2 2 2 4 4 8 8 8 8 5 5 6 6 6 6 4 4 4 5 5 5 12 12 12 12 12 12 17 17 17 17 19 19 19 19 14 14 14 14 17 17 17 17 19 19 19 19 5 6 5 6 3 3 9 11 9 11 3 3 7 10 7 10 1 1 1 2 2 2 17 19 17 19 17 19 13 18 13 18 14 20 14 20 16 19 16 19 12 18 12 18 12 20 12 20 0.0 178.1425 -178.1425 0.0 1.8358 -179.9491 -10.3796 169.4415 171.6618 -8.5171 -1.8358 179.9491 10.3796 -169.4415 -171.6618 8.5171 -2.9267 -124.393 117.8188 2.9267 124.393 -117.8188 -29.8965 150.3318 -150.3318 29.8965 89.8858 -89.8858 -179.0444 1.2717 0.7662 -178.9177 179.0444 -1.2717 -0.7662 178.9177 0.0 179.7812 -179.7812 0.0 -0.4811 179.1783 179.7158 -0.6248 0.4811 -179.1783 -179.7158 0.6248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00151 0.00158 0.00896 0.00964 0.01071 0.01170 0.01193 0.01326 0.02102 0.02178 0.03517 0.04199 0.04448 0.04767 0.05693 0.06849 0.07387 0.07534 0.08128 0.09853 0.10556 0.11036 0.11271 0.12008 0.12042 0.13084 0.14556 0.15415 0.17172 0.19106 0.19773 0.20713 0.21622 0.22874 0.24229 0.24257 0.26227 0.26382 0.28805 0.29707 0.30427 0.31355 0.32709 0.37217 0.38519 0.38624 0.43505 0.46421 0.47256 0.47538 0.49750 0.60827 0.63797 0.71170 0.94018 0.94605 Angle between quadratic step and forces= 61.71 degrees. 1 2 0.00031092 0.00000008 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.87094 2.41550 2.84470 2.41550 2.84470 2.87159 2.87159 3.02039 4.27836 2.11485 2.26748 2.11485 2.26748 2.52544 2.52544 2.57104 2.05044 2.60548 2.05044 2.60548 1.92016 1.92016 1.95214 2.19476 2.13582 1.95214 2.19476 2.13582 1.89838 1.92862 1.92184 1.92862 1.92184 1.86461 1.81026 1.81026 2.02037 2.15565 2.10716 2.02037 2.15565 2.10716 2.21788 2.21788 1.84742 2.28408 1.85453 2.14457 2.28408 1.85453 2.14457 1.93410 2.12052 2.22855 1.93410 2.12052 2.22855 -0.00000 3.10917 -3.10917 0.00000 0.03204 -3.14070 -0.18116 2.95731 2.99606 -0.14865 -0.03204 3.14070 0.18116 -2.95731 -2.99606 0.14865 -0.05108 -2.17107 2.05633 0.05108 2.17107 -2.05633 -0.52179 2.62378 -2.62378 0.52179 1.56880 -1.56880 -3.12492 0.02219 0.01337 -3.12270 3.12492 -0.02219 -0.01337 3.12270 0.00000 3.13777 -3.13777 -0.00000 -0.00840 3.12725 3.13663 -0.01090 0.00840 -3.12725 -3.13663 0.01090 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 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 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00000 -0.00005 -0.00008 -0.00008 -0.00003 0.00030 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00005 0.00028 -0.00012 0.00028 -0.00012 -0.00038 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00002 0.00028 0.00025 0.00033 0.00030 -0.00003 0.00002 -0.00028 -0.00025 -0.00033 -0.00030 -0.00004 -0.00060 -0.00023 0.00004 0.00060 0.00023 0.00042 0.00000 -0.00000 -0.00042 0.00021 -0.00021 -0.00033 -0.00035 0.00002 -0.00000 0.00033 0.00035 -0.00002 0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00004 0.00000 -0.00005 0.00000 -0.00005 -0.00008 -0.00008 -0.00003 0.00030 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00005 0.00028 -0.00012 0.00028 -0.00012 -0.00038 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00002 0.00028 0.00025 0.00033 0.00030 -0.00003 0.00002 -0.00028 -0.00025 -0.00033 -0.00030 -0.00004 -0.00060 -0.00023 0.00004 0.00060 0.00023 0.00042 0.00000 -0.00000 -0.00042 0.00021 -0.00021 -0.00033 -0.00035 0.00002 -0.00000 0.00033 0.00035 -0.00002 0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 2.87098 2.41550 2.84466 2.41550 2.84466 2.87151 2.87151 3.02035 4.27866 2.11484 2.26748 2.11484 2.26748 2.52541 2.52541 2.57101 2.05045 2.60545 2.05045 2.60545 1.92017 1.92017 1.95212 2.19475 2.13584 1.95212 2.19475 2.13584 1.89843 1.92891 1.92172 1.92891 1.92172 1.86423 1.81026 1.81026 2.02035 2.15563 2.10720 2.02035 2.15563 2.10720 2.21789 2.21789 1.84741 2.28410 1.85453 2.14455 2.28410 1.85453 2.14455 1.93411 2.12052 2.22854 1.93411 2.12052 2.22854 -0.00000 3.10913 -3.10913 0.00000 0.03207 -3.14072 -0.18088 2.95756 2.99639 -0.14835 -0.03207 3.14072 0.18088 -2.95756 -2.99639 0.14835 -0.05112 -2.17167 2.05609 0.05112 2.17167 -2.05609 -0.52137 2.62379 -2.62379 0.52137 1.56901 -1.56901 -3.12524 0.02184 0.01339 -3.12271 3.12524 -0.02184 -0.01339 3.12271 0.00000 3.13780 -3.13780 0.00000 -0.00841 3.12726 3.13660 -0.01092 0.00841 -3.12726 -3.13660 0.01092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001011 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.780030e-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 1 1 1 2 2 3 3 3 3 6 6 8 8 12 12 13 13 13 14 14 17 19 2 4 8 5 6 4 5 12 21 7 10 9 11 17 19 14 15 17 16 19 18 20 1.5192 1.2782 1.5054 1.2782 1.5054 1.5196 1.5196 1.5983 2.264 1.1191 1.1999 1.1191 1.1999 1.3364 1.3364 1.3605 1.085 1.3788 1.085 1.3788 1.0161 1.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 5 4 4 4 5 5 12 1 2 2 2 7 1 1 9 3 3 17 14 14 15 13 13 16 12 12 13 12 12 14 1 1 1 2 2 2 3 3 3 3 3 3 4 5 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 17 17 17 19 19 19 4 8 8 5 6 6 5 12 21 12 21 21 3 3 7 10 10 9 11 11 17 19 19 15 17 17 16 19 19 13 18 18 14 20 20 111.8493 125.7502 122.3736 111.8493 125.7502 122.3736 108.7692 110.5021 110.1132 110.5021 110.1132 106.8343 103.7205 103.7205 115.7589 123.5096 120.7312 115.7589 123.5096 120.7312 127.0753 127.0753 105.8491 130.8679 106.2568 122.8749 130.8679 106.2568 122.8749 110.8157 121.4967 127.6867 110.8157 121.4967 127.6867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 2 8 2 2 4 4 1 6 1 1 5 5 5 12 21 4 12 21 4 4 5 5 21 21 3 3 19 19 3 3 17 17 15 15 17 17 14 14 15 15 13 13 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 2 2 2 2 4 4 8 8 8 8 5 5 6 6 6 6 4 4 4 5 5 5 12 12 12 12 12 12 17 17 17 17 19 19 19 19 14 14 14 14 17 17 17 17 19 19 19 5 6 5 6 3 3 9 11 9 11 3 3 7 10 7 10 1 1 1 2 2 2 17 19 17 19 17 19 13 18 13 18 14 20 14 20 16 19 16 19 12 18 12 18 12 20 12 0.0 178.1425 -178.1425 0.0 1.8358 -179.9491 -10.3796 169.4415 171.6618 -8.5171 -1.8358 179.9491 10.3796 -169.4415 -171.6618 8.5171 -2.9267 -124.393 117.8188 2.9267 124.393 -117.8188 -29.8965 150.3318 -150.3318 29.8965 89.8858 -89.8858 -179.0444 1.2717 0.7662 -178.9177 179.0444 -1.2717 -0.7662 178.9177 0.0 179.7812 -179.7812 0.0 -0.4811 179.1783 179.7158 -0.6248 0.4811 -179.1783 -179.7158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 147 121 A' A" 137 115 A' A" 252 459 268 61 61 1100.7162999588 21 21 12 3.06e+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 -0.0140188033 0.000000 1.519236 0.000000 2.205537 2.205537 0.000000 1.278228 2.321076 1.519579 0.000000 2.321076 1.278228 1.519579 2.470666 0.000000 2.691935 1.505351 3.677733 3.749662 2.441415 0.000000 2.895141 2.232220 4.414987 4.126001 3.390602 1.119128 0.000000 1.505351 2.691935 3.677733 2.441415 3.749662 3.278248 2.930354 0.000000 2.232220 2.895141 4.414987 3.390602 4.126001 2.930354 2.237332 1.119128 0.000000 3.779150 2.387517 4.312769 4.703319 2.857466 1.199899 2.016090 4.467399 4.086890 0.000000 2.387517 3.779150 4.312769 2.857466 4.703319 4.467399 4.086890 1.199899 2.016090 5.648717 0.000000 3.399991 3.399991 1.598319 2.562236 2.562236 4.757648 5.566180 4.757648 5.566180 5.213029 5.213029 0.000000 5.283853 5.475955 3.789099 4.357251 4.727268 6.746665 7.507185 6.407598 7.301634 7.138856 6.578600 2.235295 0.000000 5.475955 5.283853 3.789099 4.727268 4.357251 6.407598 7.301634 6.746665 7.507185 6.578600 7.138856 2.235295 1.360537 0.000000 6.103923 6.440657 4.755794 5.136042 5.766155 7.714929 8.417618 7.099653 8.039618 8.147176 7.118314 3.260993 1.085048 2.227164 0.000000 6.440657 6.103923 4.755794 5.766155 5.136042 7.099653 8.039618 7.714929 8.417618 7.118314 8.147176 3.260993 2.227164 1.085048 2.780469 0.000000 4.049159 4.431189 2.629838 3.025350 3.797552 5.814390 6.499790 5.178447 6.121780 6.372312 5.344208 1.336407 1.378762 2.191417 2.168506 3.260632 0.000000 3.899586 4.617385 2.860302 2.768003 4.195701 6.046641 6.591068 4.834259 5.868480 6.761955 4.795140 2.058485 2.155552 3.181393 2.591158 4.231173 1.016106 0.000000 4.431189 4.049159 2.629838 3.797552 3.025350 5.178447 6.121780 5.814390 6.499790 5.344208 6.372312 1.336407 2.191417 1.378762 3.260632 2.168506 2.132485 3.100593 0.000000 4.617385 3.899586 2.860302 4.195701 2.768003 4.834259 5.868480 6.046641 6.591068 4.795140 6.761955 2.058485 3.181393 2.155552 4.231173 2.591158 3.100593 4.024042 1.016106 0.000000 3.910532 3.910532 2.264010 3.130649 3.130649 5.208216 5.911595 5.208216 5.911595 5.725710 5.725710 3.126708 4.926658 4.926658 5.793624 5.793624 3.896797 4.004861 3.896797 4.004861 0.000000 C7H6BIN4O2 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:.2488,-2.0189,.7596;.2488,-2.0189,-.7596;.1102,.047,0;.1964,-.8337,1.2353;.1964,-.8337,-1.2353;.3423,-3.237,-1.6391;.2358,-4.222,-1.1187;.3423,-3.237,1.6391;.2358,-4.222,1.1187;.5223,-3.1861,-2.8244;.5223,-3.1861,2.8244;1.2873,1.1282,0;2.8399,2.5853,.6803;2.8399,2.5853,-.6803;3.4376,3.1475,1.3902;3.4376,3.1475,-1.3902;1.8792,1.6748,1.0662;1.6177,1.411,2.012;1.8792,1.6748,-1.0662;1.6177,1.411,-2.012;-1.8386,1.1995,0; 0.4209438 0.3095623 0.2571125 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 24763 LenC2= 5953 LenP2D= 16503. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 252 RedAO= T EigKep= 1.27D-03 NBF= 137 115 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 137 115 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= 267 267 267 267 267 MxSgAt= 21 MxSgA2= 21. 1 (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A") (A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A') Closed 1 1 1 -961.757254235753 -961.757254236 1 7.715481470169e+02 -4.380571797586e+03 1.546564115178e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1318545868 LenY= 1318473603 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. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 6287 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=1524519645. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.99D-14 2.56D-09 XBig12= 7.83D+01 3.41D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.99D-14 2.56D-09 XBig12= 1.29D+01 9.16D-01. 39 vectors produced by pass 2 Test12= 2.99D-14 2.56D-09 XBig12= 7.71D-01 1.41D-01. 39 vectors produced by pass 3 Test12= 2.99D-14 2.56D-09 XBig12= 3.54D-02 3.78D-02. 39 vectors produced by pass 4 Test12= 2.99D-14 2.56D-09 XBig12= 5.85D-04 2.83D-03. 39 vectors produced by pass 5 Test12= 2.99D-14 2.56D-09 XBig12= 6.48D-06 3.39D-04. 39 vectors produced by pass 6 Test12= 2.99D-14 2.56D-09 XBig12= 5.70D-08 3.33D-05. 34 vectors produced by pass 7 Test12= 2.99D-14 2.56D-09 XBig12= 4.59D-10 3.55D-06. 9 vectors produced by pass 8 Test12= 2.99D-14 2.56D-09 XBig12= 3.06D-12 2.13D-07. 3 vectors produced by pass 9 Test12= 2.99D-14 2.56D-09 XBig12= 1.93D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 319 with 39 vectors. FullF1: Do perturbations 1 to 39. Isotropic polarizability for W= 0.000000 139.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.669 -0.152 167.472 -0.000 -0.000 123.225 139.956 -5.410 170.091 0.000 -0.000 161.186 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT1203.700S 2024-09-25T11:57:16.000 -19.26453 -19.26450 -14.56530 -14.56529 -14.43196 -14.43191 -10.41550 -10.39619 -10.39557 -10.39428 -10.39418 -10.34861 -10.34854 -6.92084 -6.87839 -4.94036 -4.92986 -4.92917 -1.97453 -1.97144 -1.97081 -1.96186 -1.96184 -1.20183 -1.14918 -1.14815 -1.06076 -1.05039 -0.95282 -0.92122 -0.81711 -0.80642 -0.77492 -0.75763 -0.74011 -0.71539 -0.65002 -0.64290 -0.63225 -0.61781 -0.60837 -0.59183 -0.58548 -0.58270 -0.53454 -0.53282 -0.52500 -0.51657 -0.49375 -0.48838 -0.46400 -0.45127 -0.39650 -0.38914 -0.37851 -0.35634 -0.34647 -0.34556 -0.33136 -0.31006 -0.30760 -0.03757 0.01340 0.02832 0.05054 0.09363 0.10239 0.13797 0.14432 0.14880 0.15679 0.17225 0.19428 0.21243 0.21972 0.22277 0.24950 0.26298 0.26623 0.27607 0.30450 0.31621 0.32624 0.34276 0.36826 0.38070 0.40220 0.40673 0.42080 0.42388 0.44879 0.45188 0.47576 0.48488 0.48856 0.49937 0.50255 0.51198 0.51849 0.52259 0.53422 0.53791 0.53937 0.56563 0.57747 0.59387 0.60370 0.60435 0.62534 0.64239 0.67252 0.68548 0.69685 0.70571 0.70901 0.71681 0.72044 0.73089 0.73460 0.73728 0.75086 0.75789 0.77079 0.79069 0.79226 0.80762 0.81927 0.82135 0.82414 0.83564 0.88556 0.91054 0.91504 0.93624 0.94527 0.96115 1.00877 1.03313 1.03856 1.06243 1.07135 1.08600 1.10405 1.11173 1.11971 1.12309 1.16437 1.17973 1.18787 1.19913 1.22281 1.23198 1.23845 1.25597 1.26939 1.27674 1.28232 1.33050 1.33728 1.35380 1.35902 1.39837 1.43330 1.45933 1.46643 1.49454 1.49749 1.52333 1.53658 1.55616 1.57351 1.62744 1.63511 1.64566 1.67472 1.72222 1.75308 1.76298 1.77480 1.78560 1.78661 1.85248 1.85763 1.88847 1.90339 1.90707 1.94501 1.96142 1.96713 1.97173 1.98370 1.98941 1.99778 2.03470 2.04640 2.07098 2.07231 2.14222 2.17224 2.17667 2.20393 2.20529 2.23967 2.29459 2.32467 2.37714 2.39458 2.41156 2.41244 2.46998 2.50585 2.51734 2.54981 2.61584 2.61944 2.67422 2.67789 2.71083 2.74684 2.75236 2.76145 2.76616 2.78814 2.79326 2.80219 2.80335 2.84051 2.84273 2.88663 2.90122 2.91426 2.94447 3.03461 3.05867 3.08266 3.13632 3.14689 3.23048 3.24073 3.25645 3.37483 3.44933 3.50876 3.58168 3.60576 3.66426 3.68405 3.73304 18.85444 18.87069 19.12655 56.68585 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C B N N C H C H O O C C C H H N H N H I -0.084849 -0.084849 -0.190895 -0.087085 -0.087085 0.198955 0.001457 0.198955 0.001457 -0.171429 -0.171429 0.221553 0.052702 0.052702 0.081290 0.081290 -0.110954 0.200540 -0.110954 0.200540 -0.191911 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 10 11 12 13 14 17 19 21 C C B N N C C O O C C C N N I -0.084849 -0.084849 -0.190895 -0.087085 -0.087085 0.200412 0.200412 -0.171429 -0.171429 0.221553 0.133992 0.133992 0.089586 0.089586 -0.191911 -0.00000 1-A'. 2.73911787e+00 2.03027997e+00 1.10838799e-14 1.27668638e+02 -1.51864885e-01 1.67472327e+02 -8.38885913e-08 -1.92667747e-07 1.23224800e+02 -3.2793 -2.6723 -0.0002 0.0006 0.0007 4.8816 23.8015 37.3040 47.0410 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 A"|A'|A"|A'|A'|A"|A"|A'|A"|A'|A'|A"|A'|A'|A"|A'|A"|A"|A"|A'|A"|A'|A'|A'|A'|A"|A'|A"|A"|A'|A'|A"|A"|A'|A"|A'|A"|A'|A'|A'|A"|A"|A"|A'|A"|A'|A'|A'|A"|A"|A'|A"|A'|A"|A'|A"|A' 23.7591 37.3026 47.0304 60.7309 77.9574 78.7272 99.1055 156.5848 196.7241 234.5655 253.3325 284.8932 299.5477 397.0323 421.6166 448.7701 502.5496 636.7697 696.9289 706.3029 730.0164 750.3497 758.8293 787.6006 793.6436 801.0784 863.3882 893.6620 939.0168 973.1753 1016.5585 1045.8172 1052.0748 1056.6401 1094.4400 1146.4636 1148.0952 1163.1618 1230.8308 1302.9744 1316.9128 1421.3611 1460.1078 1460.5087 1529.0871 1576.4791 1662.2036 1669.3390 1711.3742 1883.1228 1883.4379 2913.0676 2933.5519 3310.6800 3329.7667 3649.0303 3653.8664 6.1923 10.7937 5.1206 7.7049 3.6752 3.7220 3.4404 9.6268 7.5864 8.6620 5.2813 7.6994 5.3948 10.7552 6.8640 7.7640 8.3005 3.3843 5.2528 4.8136 1.1955 1.4497 1.0831 10.1654 7.3456 7.6491 5.4987 1.3696 6.3446 4.0856 1.8723 2.2600 5.4098 2.5310 1.5108 1.9332 5.8059 1.7154 5.7458 3.1366 1.3978 1.2666 2.7407 1.2926 6.2430 6.2563 12.1562 3.7530 12.3482 10.8193 11.1798 1.0839 1.0860 1.0939 1.1129 1.0822 1.0862 0.0021 0.0088 0.0067 0.0167 0.0132 0.0136 0.0199 0.1391 0.1730 0.2808 0.1997 0.3682 0.2852 0.9989 0.7189 0.9213 1.2351 0.8085 1.5032 1.4148 0.3754 0.4809 0.3675 3.7152 2.7260 2.8921 2.4150 0.6445 3.2961 2.2797 1.1400 1.4563 3.5280 1.6649 1.0662 1.4971 4.5090 1.3674 5.1286 3.1375 1.4283 1.5076 3.4425 1.6245 8.6001 9.1610 19.7887 6.1620 21.3080 22.6051 23.3662 5.4193 5.5064 7.0644 7.2698 8.4899 8.5438 0.7709 2.8181 0.5925 10.2053 9.5047 0.0782 0.2341 7.7769 1.5524 1.5868 6.0707 0.0777 5.0812 12.9539 1.1693 7.3832 3.1845 0.0031 0.6403 43.3677 0.2618 7.5714 220.8373 25.9537 21.3874 15.9692 81.0258 0.0004 0.0669 90.9621 9.4714 9.0327 80.5765 79.8190 17.2529 67.0007 30.0101 2.6848 4.2576 54.7242 3.3168 6.7312 6.1915 9.6088 7.6695 6.5880 16.6718 68.7221 31.5995 241.6196 39.5226 24.9992 246.1251 8.8789 7.2896 270.6605 12.4720 -0.03 -0.02 -0.01 0.03 0.02 -0.01 -0.00 0.00 0.04 -0.03 -0.03 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(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A") 0 1-A' -961.7572542 7.975E-10 1.305E-5 0.1425494 0.1565943 -961.60066 -961.5997158 -961.660175 4.9270514,8.0952736,-13.022325,14.255569,0.0045277,-0.016459 CS [SG(C1B1I1),X(C6H6N4O2)] 1.9290145 2.8113523 -0.0021326 -0.4394863 0.1330512 -0.1586208 -0.0557705 0.1376858 -0.0157663 0.2751593 -0.0925015 0.3445631 -0.439037 0.1333435 0.1551327 -0.0569632 0.1381332 0.0163989 -0.2778711 0.0938462 0.3436663 1.005887 -0.1088391 0.0012181 -0.0961375 0.849887 -0.0009461 0.0011921 -0.00097 0.4759579 -0.4685781 -0.1397829 -0.0192172 0.0034635 -0.5234118 0.0461769 -0.0387428 -0.012658 -0.6892485 -0.4688 -0.1397467 0.0206174 0.0037985 -0.5235528 -0.0468412 0.0395557 0.0114549 -0.6888856 1.2441198 -0.003432 -0.1962597 0.0140679 0.2658237 0.1364242 -0.2325646 0.1587735 0.9816999 -0.2455029 -0.0202738 -0.0933752 -0.020934 0.0271515 -0.0228985 -0.1403227 -0.0178879 -0.0274699 1.2425054 -0.0020355 0.1972483 0.0155289 0.2646272 -0.1334292 0.2334815 -0.1558444 0.984511 -0.2463781 -0.0199596 0.0926356 -0.0204464 0.0273173 0.0225982 0.1395854 0.0175898 -0.0267605 -0.5785224 -0.0002353 0.0915589 0.0259045 -0.3148019 -0.1176372 0.3640083 -0.1160504 -1.0319686 -0.5768173 -0.0010371 -0.0898446 0.0239807 -0.3138569 0.114787 -0.3623989 0.1131041 -1.0346188 0.0623635 0.1456257 -0.0008446 0.1540336 0.3895782 0.0002151 -0.0008618 0.0001993 0.3533144 -0.0262593 0.0058284 0.118882 0.056913 -0.0582884 0.1389507 -0.00716 -0.0736034 0.1055573 -0.0258373 0.0050628 -0.1193984 0.0574611 -0.0585528 -0.1380648 0.0064318 0.074295 0.1053996 0.1399198 -0.0440382 -0.002327 -0.043252 0.1302522 -0.0001869 -0.0006073 -0.0002889 0.1008989 0.1399076 -0.0440286 0.0026538 -0.0432491 0.1302529 -0.0000958 0.0009309 0.0000033 0.1009103 -0.2152998 -0.0312555 -0.0926883 -0.0757174 -0.2239195 -0.0957194 0.0328438 0.1205497 -0.4698842 0.2891308 0.0000999 0.0016575 0.0084667 0.2464826 0.0052952 -0.0037373 -0.0141516 0.3714699 -0.2155291 -0.0304189 0.0937699 -0.0762064 -0.2240261 0.0944278 -0.0315775 -0.1216718 -0.4695483 0.2891243 0.0000384 -0.001967 0.0085002 0.246521 -0.0047517 0.0033933 0.0146635 0.3714381 -0.4669107 0.1620333 -0.0008311 0.1165578 -0.6133022 0.001063 -0.0007381 0.0011485 -0.2010022 167.430285|1.2996012|127.7105157|0.0803679|-0.0067426|123.224965 -0.000008565 -0.000004855 -0.000016675 -0.000008628 -0.000004787 0.000016662 -0.000039578 0.000045622 -0.000000168 -0.000001189 -0.000008824 0.000009608 -0.000001153 -0.000008863 -0.000009576 -0.000000558 0.000003058 0.000000633 0.000002855 0.000000610 -0.000004803 -0.000000556 0.000003055 -0.000000648 0.000002837 0.000000630 0.000004811 0.000006264 -0.000000112 -0.000006446 0.000006240 -0.000000085 0.000006470 0.000052091 -0.000014300 0.000000127 -0.000012354 -0.000010152 0.000014515 -0.000012299 -0.000010212 -0.000014520 0.000000417 -0.000000457 -0.000003299 0.000000404 -0.000000444 0.000003302 0.000001360 0.000008268 0.000028380 0.000000480 -0.000002288 -0.000002068 0.000001467 0.000008151 -0.000028409 0.000000473 -0.000002279 0.000002079 0.000009992 -0.000001738 0.000000022 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:-1.9761,.1584,-.7606;-1.9789,.1616,.7586;.0921,.0968,.003;-.7888,.1484,-1.2341;-.7935,.1534,1.2366;-3.2013,.2123,1.6357;-4.1808,.0689,1.1137;-3.1951,.2056,-1.6425;-4.1766,.0643,-1.1236;-3.1592,.3965,2.8206;-3.1486,.3849,-2.828;1.1296,1.3126,.0025;2.5304,2.916,-.6785;2.5279,2.9187,.6821;3.0717,3.5323,-1.3887;3.0665,3.538,1.3918;1.6563,1.9219,-1.064;1.404,1.649,-2.0097;1.6522,1.9263,1.0684;1.3964,1.6572,2.0143;1.3149,-1.8086,.0092; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 CS[SG(CBI),X(C6H6N4O2)] 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 0 0 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:-1.9761,.1584,-.7606;-1.9789,.1616,.7586;.0921,.0968,.003;-.7888,.1484,-1.2341;-.7935,.1534,1.2366;-3.2013,.2123,1.6357;-4.1808,.0689,1.1137;-3.1951,.2056,-1.6425;-4.1766,.0643,-1.1236;-3.1592,.3965,2.8207;-3.1486,.3849,-2.828;1.1296,1.3126,.0025;2.5304,2.916,-.6785;2.5279,2.9187,.6821;3.0717,3.5323,-1.3887;3.0665,3.538,1.3918;1.6563,1.9219,-1.064;1.404,1.649,-2.0097;1.6522,1.9263,1.0684;1.3964,1.6572,2.0143;1.3149,-1.8086,.0092; chk=7_I.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 11 14 14 12 1 12 1 16 16 12 12 12 1 1 14 1 14 1 127 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 0 0 3 2 2 0 1 0 1 0 0 0 0 0 1 1 2 1 2 1 5 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "7_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 351 302 A' A" 303 265 A' A" 568 925 653 61 61 1100.7162999588 21 21 12 3.06e+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 -0.0140188033 0.000000 1.519236 0.000000 2.205537 2.205537 0.000000 1.278228 2.321076 1.519579 0.000000 2.321076 1.278228 1.519579 2.470666 0.000000 2.691935 1.505351 3.677733 3.749662 2.441415 0.000000 2.895141 2.232220 4.414987 4.126001 3.390602 1.119128 0.000000 1.505351 2.691935 3.677733 2.441415 3.749662 3.278248 2.930354 0.000000 2.232220 2.895141 4.414987 3.390602 4.126001 2.930354 2.237332 1.119128 0.000000 3.779150 2.387517 4.312769 4.703319 2.857466 1.199899 2.016090 4.467399 4.086890 0.000000 2.387517 3.779150 4.312769 2.857466 4.703319 4.467399 4.086890 1.199899 2.016090 5.648717 0.000000 3.399991 3.399991 1.598319 2.562236 2.562236 4.757648 5.566180 4.757648 5.566180 5.213029 5.213029 0.000000 5.283853 5.475955 3.789099 4.357251 4.727268 6.746665 7.507185 6.407598 7.301634 7.138856 6.578600 2.235295 0.000000 5.475955 5.283853 3.789099 4.727268 4.357251 6.407598 7.301634 6.746665 7.507185 6.578600 7.138856 2.235295 1.360537 0.000000 6.103923 6.440657 4.755794 5.136042 5.766155 7.714929 8.417618 7.099653 8.039618 8.147176 7.118314 3.260993 1.085048 2.227164 0.000000 6.440657 6.103923 4.755794 5.766155 5.136042 7.099653 8.039618 7.714929 8.417618 7.118314 8.147176 3.260993 2.227164 1.085048 2.780469 0.000000 4.049159 4.431189 2.629838 3.025350 3.797552 5.814390 6.499790 5.178447 6.121780 6.372312 5.344208 1.336407 1.378762 2.191417 2.168506 3.260632 0.000000 3.899586 4.617385 2.860302 2.768003 4.195701 6.046641 6.591068 4.834259 5.868480 6.761955 4.795140 2.058485 2.155552 3.181393 2.591158 4.231173 1.016106 0.000000 4.431189 4.049159 2.629838 3.797552 3.025350 5.178447 6.121780 5.814390 6.499790 5.344208 6.372312 1.336407 2.191417 1.378762 3.260632 2.168506 2.132485 3.100593 0.000000 4.617385 3.899586 2.860302 4.195701 2.768003 4.834259 5.868480 6.046641 6.591068 4.795140 6.761955 2.058485 3.181393 2.155552 4.231173 2.591158 3.100593 4.024042 1.016106 0.000000 3.910532 3.910532 2.264010 3.130649 3.130649 5.208216 5.911595 5.208216 5.911595 5.725710 5.725710 3.126708 4.926658 4.926658 5.793624 5.793624 3.896797 4.004861 3.896797 4.004861 0.000000 C7H6BIN4O2 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.81597 AuxInfo=1/0/N:13,14,6,8,2,1,12,3,21,17,19,5,4,10,11/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,12.2,13.2,14.1,15.1/rA:21nC3C3B4N2N2C3HC3HO1O1C3C3C3HHNHNHI/rB:s1;;s1s3;s2s3;s2;s6;s1;s8;s6;s8;s3;;s13;s13;s14;s12s13;s17;s12s14;s19;s3;/rC:.2488,-2.0189,.7596;.2488,-2.0189,-.7596;.1102,.047,0;.1964,-.8337,1.2353;.1964,-.8337,-1.2353;.3423,-3.237,-1.6391;.2358,-4.222,-1.1187;.3423,-3.237,1.6391;.2358,-4.222,1.1187;.5223,-3.1861,-2.8244;.5223,-3.1861,2.8244;1.2873,1.1282,0;2.8399,2.5853,.6803;2.8399,2.5853,-.6803;3.4376,3.1475,1.3902;3.4376,3.1475,-1.3902;1.8792,1.6748,1.0662;1.6177,1.411,2.012;1.8792,1.6748,-1.0662;1.6177,1.411,-2.012;-1.8386,1.1995,0; 0.4209438 0.3095623 0.2571125 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 64981 LenC2= 19205 LenP2D= 43217. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 568 RedAO= T EigKep= 8.08D-05 NBF= 303 265 NBsUse= 568 1.00D-06 EigRej= -1.00D+00 NBFU= 303 265 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= 646 646 646 646 646 MxSgAt= 21 MxSgA2= 21. 1 (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A") (A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A") Closed 1 1 1 -962.153440456982 -962.237931790691 -0.084491333709 -962.499337449768 -0.261405659077 -962.500007750805 -0.000670301037 -962.500050309088 -0.000042558283 -962.500064771883 -0.000014462795 -962.500066308507 -0.000001536624 -962.500066472465 -0.000000163958 -962.500066492418 -0.000000019953 -962.500066495803 -0.000000003385 -962.500066496666 -0.000000000862 -962.500066496794 -0.000000000129 -962.500066496820 -0.000000000026 -962.500066496838 -0.000000000018 -962.500066497 14 7.751386106225e+02 -4.385335901509e+03 1.546994943234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571995923 LenY= 1571568861 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. PT2208.500S 2024-09-25T12:00:30.000 -19.26062 -19.26062 -14.55234 -14.55232 -14.42722 -14.42720 -10.40404 -10.38628 -10.38627 -10.38280 -10.38205 -10.34356 -10.34333 -6.92448 -6.87463 -4.94193 -4.93394 -4.93351 -1.97662 -1.97417 -1.97379 -1.96690 -1.96689 -1.20633 -1.16540 -1.16445 -1.06848 -1.06112 -0.96571 -0.92591 -0.82664 -0.80827 -0.77612 -0.76199 -0.75165 -0.71719 -0.65885 -0.63953 -0.63646 -0.62411 -0.60680 -0.59100 -0.58732 -0.57991 -0.54218 -0.54065 -0.52875 -0.51948 -0.49776 -0.49095 -0.46186 -0.45428 -0.39951 -0.39218 -0.38221 -0.35894 -0.35333 -0.35074 -0.33714 -0.31508 -0.31332 -0.04584 0.00559 0.02307 0.04482 0.07823 0.08652 0.10745 0.11267 0.12581 0.13244 0.13745 0.14495 0.15482 0.16637 0.17577 0.19083 0.19346 0.20483 0.20686 0.21592 0.21937 0.23100 0.24017 0.24741 0.25860 0.25894 0.27416 0.27473 0.28736 0.29550 0.29591 0.30352 0.30884 0.32021 0.32708 0.32924 0.33183 0.35018 0.35720 0.36052 0.37153 0.37447 0.38530 0.39428 0.41077 0.41192 0.41906 0.42583 0.43440 0.44341 0.44722 0.45257 0.45531 0.45893 0.46848 0.47167 0.47875 0.48228 0.48843 0.49273 0.49874 0.51100 0.51778 0.52061 0.53290 0.53699 0.54811 0.56045 0.56318 0.56941 0.58224 0.58577 0.58676 0.61556 0.61990 0.62999 0.63870 0.64625 0.64772 0.65184 0.66444 0.67933 0.68121 0.68326 0.70048 0.70465 0.70481 0.71798 0.71847 0.73645 0.73803 0.74348 0.75492 0.76381 0.76852 0.77018 0.77805 0.79162 0.80724 0.81599 0.82783 0.84398 0.84636 0.84900 0.86704 0.87419 0.88170 0.90928 0.91726 0.92809 0.93644 0.94636 0.95394 0.95620 0.96691 0.96702 0.98330 0.98985 1.00765 1.00856 1.01733 1.03791 1.04839 1.05193 1.05488 1.07148 1.07673 1.07901 1.09324 1.10301 1.11187 1.11663 1.13029 1.13515 1.15439 1.17029 1.17878 1.18141 1.21041 1.23842 1.24138 1.26207 1.26221 1.27371 1.27381 1.29861 1.30174 1.30446 1.31724 1.32377 1.34083 1.34949 1.36512 1.37011 1.37262 1.38302 1.38309 1.38936 1.42049 1.42276 1.44675 1.46624 1.47499 1.47878 1.49448 1.51735 1.51909 1.52033 1.52284 1.53699 1.55043 1.55470 1.56048 1.56883 1.57364 1.58603 1.58692 1.59367 1.61341 1.63644 1.64011 1.64442 1.67224 1.67958 1.68299 1.69250 1.70693 1.71842 1.71907 1.74118 1.76910 1.77890 1.78073 1.78502 1.78701 1.81157 1.81940 1.82944 1.84669 1.84949 1.87571 1.89872 1.89924 1.91671 1.92552 1.96544 1.97452 1.99546 2.00262 2.00940 2.03609 2.05973 2.06793 2.07063 2.09027 2.10059 2.11824 2.11866 2.15651 2.16241 2.18602 2.18643 2.20438 2.20526 2.25702 2.27113 2.28406 2.28512 2.29545 2.30646 2.31224 2.33428 2.34502 2.37238 2.38170 2.39927 2.40518 2.42311 2.43617 2.44856 2.48811 2.49641 2.52966 2.53447 2.56570 2.59102 2.60513 2.61956 2.63731 2.65316 2.65387 2.68593 2.70237 2.71399 2.74149 2.75560 2.77526 2.79672 2.81606 2.81999 2.82445 2.83996 2.85500 2.85973 2.88596 2.90910 2.90911 2.92668 2.93221 2.93981 2.94498 2.95860 2.97178 2.97535 3.00637 3.01929 3.02038 3.02322 3.02969 3.05419 3.05952 3.07794 3.08108 3.09070 3.10151 3.11756 3.13190 3.14055 3.14456 3.15050 3.16202 3.16237 3.17311 3.18309 3.18529 3.18833 3.19617 3.20824 3.21090 3.22634 3.23408 3.25566 3.26488 3.27350 3.27812 3.29035 3.31167 3.31919 3.32533 3.33688 3.34006 3.34549 3.37875 3.38470 3.40381 3.42629 3.42688 3.42926 3.43712 3.46142 3.47163 3.47223 3.49615 3.50274 3.50895 3.51695 3.53029 3.54487 3.54771 3.55075 3.55763 3.58183 3.58382 3.59036 3.61330 3.61727 3.64936 3.64953 3.65904 3.66211 3.68511 3.69190 3.72306 3.72922 3.76359 3.76817 3.78306 3.81393 3.81834 3.82246 3.84672 3.84989 3.86995 3.87437 3.88348 3.89762 3.91604 3.92695 3.93259 3.93705 3.95358 3.96790 3.97691 3.97852 4.00463 4.01744 4.02881 4.04142 4.05810 4.12696 4.14412 4.16271 4.18557 4.19418 4.19928 4.23787 4.24905 4.28021 4.29374 4.29821 4.36742 4.37612 4.38750 4.39965 4.41047 4.42491 4.45356 4.47541 4.48660 4.51351 4.51648 4.56557 4.57985 4.59484 4.61956 4.64944 4.65876 4.66033 4.70772 4.71281 4.72365 4.74097 4.74427 4.76400 4.76899 4.79595 4.81538 4.83128 4.83365 4.84053 4.87352 4.88071 4.91181 4.91705 4.96268 4.99390 5.00603 5.01050 5.01163 5.03868 5.04515 5.07862 5.09477 5.10122 5.11629 5.14818 5.16198 5.22326 5.23234 5.24601 5.26550 5.26794 5.29458 5.29658 5.29750 5.30793 5.31113 5.34148 5.35893 5.36782 5.39569 5.43241 5.43581 5.45056 5.49233 5.49959 5.50901 5.53684 5.58869 5.62895 5.65213 5.67231 5.67667 5.71390 5.74194 5.74648 5.75949 5.75971 5.77448 5.80534 5.82269 5.84828 5.93073 5.94534 6.01284 6.11879 6.20494 6.21389 6.24355 6.30102 6.44419 6.45149 6.45187 6.46772 6.49708 6.61058 6.66835 6.72167 6.84793 6.86398 6.87669 6.88430 6.96377 7.01280 7.14701 7.15483 7.17240 7.23923 15.47153 22.96203 23.12906 23.27563 23.34966 23.49979 23.52934 23.60805 32.39434 32.57534 32.94409 32.99183 34.82876 34.85601 35.04858 43.04439 43.94397 44.00669 119.78676 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C B N N C H C H O O C C C H H N H N H I 0.096894 0.096894 0.049739 -0.285787 -0.285787 0.114958 0.057293 0.114958 0.057293 -0.256481 -0.256481 0.169815 -0.054101 -0.054101 0.168126 0.168126 -0.074109 0.189656 -0.074109 0.189656 -0.132452 -0.00000 1-A'. 6.8246 4.9449 -0.0000 8.4278 -92.9572 -93.8396 -120.8079 19.6586 0.0000 -0.0000 9.5777 8.6953 -18.2730 19.6586 0.0000 -0.0000 -37.2302 54.1137 -0.0000 8.1022 58.6074 0.0000 -12.5910 105.8206 -0.0000 -0.0000 -1463.5475 -2698.4193 -1277.6309 27.8097 0.0000 39.8928 -0.0000 -0.0000 0.0000 -591.2246 -395.1566 -817.4404 0.0000 0.0000 67.9009 (A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(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-BERON04 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A' HF=-962.5000665 RMSD=3.205e-09 Dipole=1.8462314,2.7541969,-0.002171 Quadrupole=5.4000376,8.1854661,-13.5855037,14.5529207,0.0058651,-0.0172382 PG=CS [SG(C1B1I1),X(C6H6N4O2)] 0 -1.9760836743 0.1584429548 -0.7606308359 0 -1.9789371482 0.1615532883 0.7585993628 0 0.0921187726 0.0968044672 0.0030008939 0 -0.7888196319 0.1483532189 -1.2340969631 0 -0.7934601093 0.1534114156 1.2365593851 0 -3.20130431 0.2123341287 1.6357089341 0 -4.1807809094 0.0688668024 1.113702692 0 -3.1951470077 0.205622568 -1.6425265469 0 -4.1765786872 0.0642863112 -1.123620274 0 -3.15919493 0.3964533022 2.820649923 0 -3.1485853438 0.384888679 -2.8280449526 0 1.1296452174 1.3126014214 0.0024605022 0 2.5304071318 2.9159583403 -0.6784620645 0 2.5278517317 2.9187437684 0.6820693578 0 3.0717308749 3.5323131304 -1.3886759904 0 3.0665085164 3.5380055869 1.391782054 0 1.6562544689 1.9218915087 -1.0640442361 0 1.403979278 1.6489696697 -2.0097414854 0 1.6522491735 1.9262573466 1.0684321631 0 1.3964212044 1.6572080942 2.0142846566 0 1.3148633591 -1.8086087149 0.009198467