Gaussian 09 GINC-KIMIK2025 CBGUSER 000253281 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 162.12709999999998 0 1 AuxInfo=1/0/N:12,13,11,7,9,10,8,4,5,6,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:26NN2N2C3C3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s5;;s4s8;s6s8;s4;s7;s8;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13975.inp" -scrdir="/scratch/" chk=000253281.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253281 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 4 5 6 3 5 6 9 11 7 10 12 14 15 9 10 13 16 17 18 19 20 21 22 23 24 25 26 1.4107 1.4327 1.4507 1.3464 1.3555 1.3617 1.3697 1.4888 1.4878 1.4264 1.5271 1.1125 1.1125 1.4446 1.3678 1.4915 1.0892 1.0903 1.1017 1.1017 1.1014 1.0994 1.094 1.0994 1.1002 1.1003 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 5 3 2 1 1 9 1 1 2 1 1 3 5 5 5 12 12 14 9 9 10 4 4 8 6 6 8 4 4 4 18 18 19 7 7 7 21 21 22 8 8 8 24 24 25 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 6 5 6 9 11 11 2 7 7 3 10 10 12 14 15 14 15 15 10 13 13 8 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 134.9354 120.649 104.4157 111.0826 109.0522 118.0532 118.7844 123.1624 107.5481 125.0906 127.3613 107.9014 119.2587 132.8399 111.9333 109.5126 109.5132 109.4861 109.4861 106.7729 120.1796 117.9971 121.8233 122.4439 119.9024 117.6537 119.4156 117.0963 123.4881 111.8946 111.8942 111.9169 107.7454 106.528 106.5278 111.4144 111.4279 111.4138 108.1955 105.9631 108.1955 111.349 111.3476 112.7735 107.2819 106.889 106.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 6 6 4 4 6 6 4 4 5 5 5 3 3 2 2 1 1 11 11 1 1 1 9 9 9 1 1 1 2 2 2 1 1 3 3 5 5 5 14 14 14 15 15 15 10 10 13 13 9 9 13 13 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 3 5 5 6 6 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 11 9 11 2 7 2 7 3 10 3 10 6 1 7 1 10 8 16 8 16 18 19 20 18 19 20 12 14 15 12 14 15 8 17 8 17 21 22 23 21 22 23 21 22 23 4 16 4 16 6 17 6 17 24 25 26 24 25 26 -179.9979 -0.0004 0.0111 -179.9915 -179.9881 0.012 0.004 -179.996 179.9892 -0.0089 -0.0042 179.9976 -0.0003 -0.0024 179.9976 0.0029 -179.9993 -0.0057 179.9942 179.997 -0.0031 60.4965 -60.5361 179.9804 -119.5062 119.4612 -0.0222 179.9765 -58.4084 58.3609 -0.0235 121.5916 -121.6391 0.001 179.9983 -179.9966 0.0008 -59.055 179.9984 59.0522 179.3146 58.368 -62.5782 62.5762 -58.3704 -179.3166 -0.0021 179.998 179.999 -0.0009 0.0044 -179.9928 -179.9968 0.006 59.8361 -59.8484 179.9943 -120.1627 120.1527 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5148 LenP2D= 17778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00879 0.00914 0.00927 0.01227 0.01327 0.01486 0.01528 0.01542 0.01592 0.01882 0.01970 0.02008 0.02161 0.02229 0.04263 0.05566 0.05609 0.05643 0.07150 0.07210 0.07290 0.07461 0.09351 0.12813 0.14404 0.15928 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16120 0.16289 0.18939 0.22277 0.23022 0.23661 0.24481 0.25000 0.25026 0.25205 0.27086 0.29419 0.32105 0.32335 0.32451 0.33269 0.33493 0.33493 0.33555 0.33654 0.33694 0.33708 0.33745 0.33773 0.34270 0.34675 0.34848 0.35224 0.35452 0.36982 0.39033 0.40243 0.42087 0.47768 0.49105 0.50429 0.51071 0.54219 RFO step: Lambda=-1.43829310D-06. 1 2 0.00071710 0.00000033 0.00000022 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.66181 2.67198 2.70882 2.66446 2.56381 2.57375 2.62436 2.85483 2.84995 2.69057 2.91830 2.09373 2.09372 2.73338 2.63017 2.86286 2.06893 2.06517 2.08726 2.08727 2.08120 2.08299 2.08805 2.08298 2.09106 2.09106 2.08349 2.34717 2.10764 1.82838 1.91385 1.86034 2.05121 2.09689 2.13509 1.90187 2.22773 2.15359 1.92033 2.09889 2.26396 1.95237 1.92219 1.92220 1.90380 1.90382 1.85686 2.06376 2.08619 2.13324 2.15455 2.05031 2.07833 2.09032 2.05438 2.13848 1.95583 1.95581 1.90674 1.87900 1.88178 1.88177 1.93636 1.91684 1.93636 1.90238 1.86844 1.90239 1.94001 1.94001 1.94496 1.86813 1.88381 1.88381 -3.14158 -0.00003 -0.00001 3.14154 -3.14157 -0.00004 0.00004 3.14156 3.14158 0.00000 -0.00003 3.14158 0.00002 -0.00004 -3.14156 0.00001 3.14158 0.00001 3.14159 -3.14154 0.00004 1.05705 -1.05756 3.14135 -2.08459 2.08398 -0.00029 3.14134 -1.02157 1.02105 -0.00033 2.11994 -2.12062 0.00000 3.14159 -3.14157 0.00002 -1.03731 3.14157 1.03727 3.11503 1.01074 -1.09357 1.09355 -1.01075 -3.11505 0.00000 -3.14158 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 1.03941 -1.03956 3.14152 -2.10219 2.10203 -0.00008 0.00007 0.00018 0.00004 0.00029 -0.00030 -0.00029 -0.00014 -0.00011 -0.00008 0.00017 -0.00010 -0.00001 -0.00001 0.00020 -0.00016 -0.00002 0.00000 0.00003 0.00005 0.00005 0.00005 0.00007 0.00002 0.00007 0.00006 0.00006 0.00006 0.00003 0.00010 -0.00013 -0.00007 0.00001 -0.00002 -0.00014 0.00016 0.00011 -0.00021 0.00011 0.00009 -0.00012 0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00007 -0.00012 0.00005 -0.00004 0.00010 -0.00006 0.00001 -0.00007 0.00006 0.00004 0.00004 0.00001 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00024 0.00020 -0.00005 0.00122 -0.00022 -0.00025 -0.00029 -0.00027 -0.00013 0.00053 -0.00017 0.00009 0.00009 0.00010 -0.00052 -0.00010 -0.00017 -0.00012 -0.00004 -0.00004 -0.00012 -0.00009 -0.00025 -0.00009 -0.00015 -0.00015 -0.00013 -0.00026 0.00010 0.00016 -0.00034 0.00006 0.00006 -0.00046 0.00040 0.00014 -0.00049 0.00035 -0.00001 -0.00025 0.00026 0.00040 -0.00025 -0.00025 0.00003 0.00003 0.00002 0.00032 -0.00012 -0.00021 -0.00019 0.00041 -0.00022 -0.00004 -0.00011 0.00015 0.00006 0.00006 0.00053 -0.00008 -0.00030 -0.00030 0.00008 0.00028 0.00008 -0.00012 -0.00023 -0.00012 0.00018 0.00018 0.00036 -0.00012 -0.00032 -0.00032 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00015 -0.00012 0.00000 0.00013 -0.00014 0.00000 0.00000 0.00001 0.00001 0.00009 0.00000 -0.00009 0.00012 0.00003 -0.00006 0.00006 -0.00003 -0.00012 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00020 0.00043 0.00017 0.00025 -0.00055 -0.00057 -0.00025 -0.00027 -0.00020 0.00019 -0.00038 -0.00009 -0.00009 0.00048 -0.00015 -0.00012 0.00010 0.00014 0.00017 0.00017 0.00025 0.00028 0.00017 0.00028 0.00028 0.00028 0.00028 0.00042 0.00042 -0.00084 -0.00008 -0.00025 -0.00015 -0.00012 0.00027 0.00049 -0.00052 0.00003 0.00068 -0.00040 -0.00028 -0.00046 0.00003 0.00002 0.00028 0.00028 -0.00012 0.00019 -0.00052 0.00033 -0.00014 0.00047 -0.00033 0.00007 -0.00042 0.00035 0.00029 0.00029 -0.00025 -0.00004 -0.00016 -0.00016 0.00017 0.00000 0.00017 -0.00009 -0.00016 -0.00009 0.00008 0.00008 -0.00002 -0.00002 -0.00006 -0.00006 -0.00009 -0.00006 -0.00001 0.00003 -0.00009 0.00001 -0.00016 -0.00007 0.00006 0.00000 0.00012 0.00006 -0.00007 0.00015 0.00006 -0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00017 -0.00019 -0.00001 0.00021 -0.00015 0.00003 -0.00004 0.00002 -0.00009 0.00006 0.00012 0.00001 0.00000 0.00002 -0.00006 -0.00005 0.00000 0.00001 0.00002 0.00008 0.00009 0.00010 -0.00009 -0.00008 -0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00005 -0.00003 0.00001 0.00045 0.00063 0.00012 0.00147 -0.00078 -0.00082 -0.00053 -0.00054 -0.00033 0.00071 -0.00055 0.00000 0.00000 0.00058 -0.00067 -0.00022 -0.00007 0.00003 0.00013 0.00013 0.00013 0.00019 -0.00007 0.00019 0.00013 0.00013 0.00015 0.00016 0.00052 -0.00068 -0.00042 -0.00019 -0.00009 -0.00058 0.00067 0.00063 -0.00101 0.00038 0.00067 -0.00065 -0.00002 -0.00007 -0.00022 -0.00023 0.00031 0.00031 -0.00009 0.00051 -0.00063 0.00012 -0.00033 0.00088 -0.00055 0.00003 -0.00054 0.00050 0.00035 0.00034 0.00027 -0.00012 -0.00046 -0.00046 0.00025 0.00028 0.00025 -0.00021 -0.00039 -0.00021 0.00026 0.00026 0.00033 -0.00014 -0.00038 -0.00038 -0.00008 -0.00005 -0.00001 0.00002 -0.00008 0.00000 -0.00014 -0.00006 0.00005 0.00000 0.00010 0.00006 -0.00006 0.00013 0.00006 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00017 -0.00017 0.00000 0.00020 -0.00014 0.00003 -0.00002 0.00017 -0.00021 0.00006 0.00025 -0.00013 0.00000 0.00001 -0.00005 -0.00004 0.00009 0.00001 -0.00007 0.00020 0.00012 0.00004 -0.00003 -0.00011 -0.00019 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00009 -0.00007 0.00001 0.00009 -0.00007 0.00001 2.66225 2.67261 2.70894 2.66592 2.56303 2.57293 2.62383 2.85429 2.84962 2.69129 2.91774 2.09372 2.09371 2.73395 2.62951 2.86265 2.06886 2.06520 2.08738 2.08739 2.08133 2.08317 2.08797 2.08317 2.09119 2.09119 2.08363 2.34733 2.10816 1.82769 1.91343 1.86015 2.05112 2.09630 2.13576 1.90250 2.22672 2.15397 1.92100 2.09824 2.26394 1.95231 1.92197 1.92198 1.90411 1.90412 1.85677 2.06427 2.08555 2.13336 2.15422 2.05119 2.07778 2.09036 2.05384 2.13899 1.95618 1.95616 1.90702 1.87888 1.88133 1.88131 1.93661 1.91712 1.93661 1.90217 1.86805 1.90218 1.94027 1.94027 1.94530 1.86799 1.88342 1.88342 3.14152 -0.00009 -0.00001 3.14156 3.14154 -0.00004 -0.00010 3.14150 -3.14156 0.00000 0.00008 -3.14155 -0.00004 0.00009 -3.14151 -0.00002 -3.14158 0.00001 -3.14158 -3.14156 0.00003 1.05722 -1.05773 3.14135 -2.08440 2.08384 -0.00026 3.14132 -1.02140 1.02083 -0.00027 2.12020 -2.12075 0.00001 -3.14158 3.14156 -0.00002 -1.03723 3.14158 1.03720 3.11523 1.01086 -1.09353 1.09352 -1.01085 -3.11524 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 1.03951 -1.03963 3.14153 -2.10209 2.10195 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000073 0.002917 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.531995e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 4 5 6 3 5 6 9 11 7 10 12 14 15 9 10 13 16 17 18 19 20 21 22 23 24 25 26 1.4086 1.414 1.4334 1.41 1.3567 1.362 1.3888 1.5107 1.5081 1.4238 1.5443 1.108 1.1079 1.4464 1.3918 1.515 1.0948 1.0928 1.1045 1.1045 1.1013 1.1023 1.1049 1.1023 1.1065 1.1065 1.1025 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 5 3 2 1 1 9 1 1 2 1 1 3 5 5 5 12 12 14 9 9 10 4 4 8 6 6 8 4 4 4 18 18 19 7 7 7 21 21 22 8 8 8 24 24 25 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 6 5 6 9 11 11 2 7 7 3 10 10 12 14 15 14 15 15 10 13 13 8 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 134.4829 120.7588 104.7582 109.6557 106.5897 117.5256 120.1427 122.3317 108.9692 127.6394 123.3913 110.0271 120.2576 129.7153 111.8626 110.1332 110.1341 109.0798 109.0807 106.3903 118.2448 119.5296 122.2256 123.4464 117.4743 119.0793 119.7668 117.7071 122.5261 112.061 112.0599 109.2483 107.659 107.8182 107.8175 110.9454 109.827 110.9453 108.9984 107.0537 108.9987 111.1545 111.1543 111.4383 107.0362 107.9343 107.9342 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5 5 6 6 4 4 6 6 4 4 5 5 5 3 3 2 2 1 1 11 11 1 1 1 9 9 9 1 1 1 2 2 2 1 1 3 3 5 5 5 14 14 14 15 15 15 10 10 13 13 9 9 13 13 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 3 5 5 6 6 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 9 11 9 11 2 7 2 7 3 10 3 10 6 1 7 1 10 8 16 8 16 18 19 20 18 19 20 12 14 15 12 14 15 8 17 8 17 21 22 23 21 22 23 21 22 23 4 16 4 16 6 17 6 17 24 25 26 24 25 180.0005 -0.002 -0.0004 179.9972 180.0014 -0.0025 0.0022 179.9983 -180.0009 0.0 -0.0015 -180.0006 0.0011 -0.0021 -179.9984 0.0003 -180.0007 0.0005 -180.0002 -179.997 0.0023 60.5642 -60.594 179.9859 -119.4384 119.4034 -0.0167 179.9857 -58.5319 58.5016 -0.0187 121.4637 -121.5029 0.0003 -180.0001 180.0014 0.001 -59.4338 179.9989 59.4313 178.4783 57.911 -62.6567 62.6559 -57.9114 -178.4791 -0.0002 180.0005 179.9994 0.0001 -0.0001 180.0002 -179.9998 0.0006 59.554 -59.5622 179.9961 -120.4464 120.4374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,11,7,9,10,8,4,5,6,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:26NN2N2C3C3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s5;;s4s8;s6s8;s4;s7;s8;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249733 0.000000 2.274481 1.346372 0.000000 1.410650 3.647187 3.605108 0.000000 1.432714 1.355548 2.227832 2.626326 0.000000 1.450688 2.205449 1.361739 2.486133 2.278603 0.000000 2.591738 2.549292 3.670195 3.291655 1.487823 3.727627 0.000000 2.808187 4.563617 3.733780 2.466943 4.202332 2.412869 5.372038 0.000000 2.383947 4.560035 4.130755 1.369658 3.787661 2.794592 4.636186 1.444609 0.000000 2.482299 3.613124 2.555460 2.867127 3.633206 1.426394 5.015140 1.367802 2.438121 0.000000 2.495783 4.438243 4.761635 1.488786 3.152883 3.838893 3.112008 3.851524 2.514618 4.355680 0.000000 3.873982 2.900751 4.234324 4.773171 2.498638 4.720501 1.527147 6.679333 6.088006 6.114427 4.624396 0.000000 4.297372 5.995153 5.045068 3.795578 5.693374 3.801172 6.847420 1.491465 2.516784 2.499354 5.028772 8.170085 0.000000 2.895630 3.261502 4.260844 3.285453 2.134724 4.139369 1.112515 5.498714 4.618277 5.309755 2.840514 2.168720 6.926440 0.000000 2.895342 3.261756 4.260954 3.284999 2.134734 4.139220 1.112518 5.498288 4.617773 5.309489 2.840039 2.168722 6.925959 1.785982 0.000000 3.380606 5.602734 5.219564 2.133033 4.729299 3.882974 5.390366 2.175755 1.089223 3.401211 2.743728 6.892391 2.673570 5.252725 5.252149 0.000000 3.453779 4.113327 2.849076 3.956523 4.430579 2.154110 5.879759 2.169201 3.453103 1.090325 5.444641 6.837661 2.779002 6.230991 6.230803 4.332402 0.000000 2.824761 4.460779 4.955604 2.157209 3.158523 4.198920 2.842603 4.495553 3.245078 4.868373 1.101719 4.263569 5.707039 2.200783 2.831849 3.508242 5.932074 0.000000 2.825022 4.461345 4.956056 2.157201 3.159030 4.199178 2.843122 4.495396 3.244824 4.868437 1.101717 4.263926 5.706745 2.832817 2.200823 3.507790 5.932183 1.779735 0.000000 3.427980 5.492568 5.698039 2.157217 4.235915 4.641960 4.184410 4.094993 2.652046 4.888099 1.101373 5.679568 5.013923 3.826188 3.825853 2.418263 5.967948 1.765557 1.765554 0.000000 4.148711 2.839148 4.138912 5.170380 2.769724 4.794403 2.183337 6.879086 6.422057 6.196353 5.180210 1.099432 8.358192 3.095620 2.539146 7.281108 6.826494 5.017121 4.695745 6.244909 0.000000 4.739194 3.988452 5.314441 5.447386 3.451958 5.719688 2.179391 7.539020 6.804333 7.084390 5.018291 1.094006 9.020038 2.509429 2.509445 7.508833 7.858924 4.558191 4.558516 5.991985 1.776729 0.000000 4.148890 2.838831 4.138770 5.170650 2.769696 4.794503 2.183333 6.879399 6.422398 6.196552 5.180462 1.099435 8.358562 2.539151 3.095621 7.281503 6.826635 4.695688 5.017693 6.245109 1.755667 1.776731 0.000000 4.787446 6.581772 5.698650 4.126258 6.189139 4.439472 7.254171 2.151700 2.822979 3.229040 5.209263 8.618002 1.100249 7.167667 7.384621 2.713766 3.543720 5.764693 6.031668 5.054700 8.928030 9.420939 8.752473 0.000000 4.787371 6.581678 5.698568 4.126291 6.189037 4.439388 7.254050 2.151684 2.823043 3.228971 5.209354 8.617751 1.100253 7.385084 7.167060 2.713909 3.543667 6.032064 5.764320 5.054989 8.751759 9.420697 8.928146 1.772103 0.000000 4.870198 6.254943 5.138302 4.628675 6.183140 4.064343 7.461535 2.168476 3.460489 2.642421 5.963427 8.681733 1.099313 7.616472 7.616067 3.753499 2.462234 6.605131 6.604929 6.045238 8.791053 9.600854 8.791373 1.766864 1.766868 0.000000 1.6251555 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.07786 -14.00778 -13.99945 -9.97429 -9.96385 -9.96098 -9.93075 -9.91888 -9.91836 -9.91815 -9.91735 -9.90053 -9.88084 -0.98172 -0.87430 -0.78021 -0.74628 -0.73274 -0.69228 -0.65664 -0.64580 -0.59953 -0.58018 -0.55032 -0.52318 -0.48102 -0.46169 -0.43855 -0.42774 -0.41236 -0.40610 -0.40243 -0.38976 -0.38138 -0.37455 -0.36237 -0.34859 -0.33667 -0.32016 -0.31754 -0.31240 -0.30451 -0.27815 -0.25149 -0.23877 -0.18842 -0.18220 -0.06689 -0.04170 0.01131 0.05618 0.07370 0.07510 0.09207 0.09651 0.10774 0.12190 0.12319 0.12645 0.13821 0.14636 0.15022 0.15302 0.16089 0.17223 0.18446 0.18749 0.19578 0.19750 0.19850 0.21548 0.22032 0.23791 0.24027 0.24680 0.24745 0.26114 0.26904 0.27470 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2.14952 -0.79691 0.34816 -0.17022 0.00027 -0.94222 0.35615 -0.07667 -0.16299 0.12896 -0.05589 -0.02872 0.10262 -0.03429 0.00233 -0.00935 -0.02277 -0.03208 -0.00222 -0.15780 0.03336 0.07587 0.00457 0.00212 0.00341 0.00481 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15928 0.83092 0.83396 0.74949 0.99278 0.99179 1.08134 0.14874 0.14309 0.41944 1.15996 0.83002 0.90341 0.80668 1.04576 0.95648 0.86139 0.17877 0.09350 0.28548 1.15994 0.83005 0.90309 0.79306 0.83572 1.12963 0.90271 -0.03110 0.29271 0.29524 1.17437 0.81410 0.76749 0.26085 0.92261 0.84034 0.80615 -0.03547 -0.11681 0.18664 1.17441 0.81409 0.77531 0.28959 0.79907 0.88706 0.86132 -0.02927 0.00150 0.23644 1.17445 0.81391 0.78374 0.28050 0.93901 0.76811 0.84632 -0.05938 0.06913 0.21881 1.17421 0.81423 0.72328 0.63082 0.87384 0.89875 0.92398 0.03535 0.14446 0.16796 1.17438 0.81404 0.76080 0.32899 0.91624 0.91782 0.76020 -0.14182 -0.22201 0.21617 1.17430 0.81399 0.74459 0.57014 0.91794 0.92892 0.80352 0.10380 0.18638 0.25845 1.17430 0.81401 0.74696 0.56914 0.90076 0.95958 0.79045 0.14369 0.15109 0.22840 1.17414 0.81430 0.72337 0.72727 0.93768 0.88476 0.93376 0.19163 0.17032 0.21450 1.17420 0.81433 0.72416 0.70387 0.86008 0.92264 0.94097 0.14102 0.16939 0.24991 1.17416 0.81430 0.72381 0.73042 0.87951 0.94160 0.92889 0.14542 0.25741 0.22027 0.51072 0.27886 0.51072 0.27887 0.51640 0.24142 0.51125 0.22522 0.50899 0.25457 0.50899 0.25457 0.50939 0.24641 0.50996 0.25430 0.51514 0.27487 0.50996 0.25428 0.50979 0.25612 0.50979 0.25612 0.51196 0.25343 -2.6558 6.1213 -0.0001 6.6726 -68.8191 -81.8221 -78.8934 8.2645 -0.0009 -0.0001 7.6925 -5.3106 -2.3819 8.2645 -0.0009 -0.0001 -33.7516 22.2946 -0.0408 -23.3199 6.3452 -0.0107 3.0493 -4.9925 -0.0168 0.0022 -2445.1977 -953.3460 -106.9505 15.6636 -0.0414 16.6232 0.0362 -0.0299 0.0383 -571.6886 -448.2377 -173.6248 0.0101 -0.0115 -7.1868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,11,7,9,10,8,4,5,6,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:26NN2N2C3C3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s5;;s4s8;s6s8;s4;s7;s8;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255450 0.000000 2.290616 1.409971 0.000000 1.408569 3.648496 3.614691 0.000000 1.413951 1.356709 2.261762 2.602769 0.000000 1.433444 2.222514 1.361972 2.470642 2.255360 0.000000 2.622635 2.523345 3.711253 3.327319 1.508131 3.734840 0.000000 2.837246 4.607636 3.741579 2.497018 4.214000 2.435579 5.434860 0.000000 2.391811 4.575698 4.129406 1.388754 3.777249 2.783475 4.688130 1.446440 0.000000 2.477647 3.624538 2.521962 2.871319 3.612552 1.423789 5.034771 1.391828 2.436150 0.000000 2.530499 4.470212 4.814950 1.510711 3.171925 3.854117 3.184463 3.889850 2.540668 4.382022 0.000000 3.898746 2.845778 4.247295 4.813577 2.528610 4.710875 1.544296 6.730588 6.138904 6.111519 4.719432 0.000000 4.350796 6.058716 5.062007 3.858532 5.728083 3.845252 6.937284 1.514962 2.558783 2.545800 5.095317 8.245524 0.000000 2.949343 3.247263 4.316467 3.350958 2.156920 4.169171 1.107952 5.592925 4.703829 5.359396 2.934427 2.175089 7.051267 0.000000 2.949175 3.247480 4.316603 3.350594 2.156926 4.169136 1.107946 5.592704 4.703496 5.359298 2.933848 2.175096 7.051028 1.774227 0.000000 3.377370 5.610036 5.222559 2.128431 4.703287 3.878306 5.419993 2.197766 1.094832 3.423467 2.718991 6.929537 2.749087 5.313280 5.312878 0.000000 3.451071 4.126120 2.803318 3.963120 4.413070 2.160645 5.894952 2.183386 3.452165 1.092841 5.473650 6.822176 2.810464 6.275911 6.275873 4.361038 0.000000 2.870216 4.504885 5.027462 2.180752 3.195777 4.226441 2.925671 4.541994 3.274973 4.903729 1.104529 4.375803 5.779267 2.311774 2.916257 3.486922 5.970761 0.000000 2.870397 4.505232 5.027667 2.180742 3.196156 4.226534 2.926247 4.541813 3.274769 4.903671 1.104534 4.376207 5.778996 2.917534 2.311776 3.486608 5.970701 1.783298 0.000000 3.429282 5.505208 5.710788 2.142927 4.240350 4.613419 4.270255 4.065899 2.619924 4.860124 1.101324 5.795386 5.011535 3.943915 3.943461 2.331150 5.941163 1.782514 1.782510 0.000000 4.156764 2.780593 4.137521 5.190734 2.793387 4.769744 2.194735 6.907113 6.449293 6.171991 5.256979 1.102268 8.406968 3.098950 2.541311 7.296813 6.788929 5.112257 4.793437 6.335858 0.000000 4.767440 3.942783 5.337152 5.492075 3.478939 5.716731 2.182497 7.599357 6.864059 7.091412 5.112028 1.104947 9.107748 2.494902 2.494916 7.551754 7.854683 4.665041 4.665502 6.122741 1.796911 0.000000 4.156863 2.780320 4.137357 5.190952 2.793365 4.769753 2.194732 6.907271 6.449516 6.172054 5.257291 1.102266 8.407146 2.541304 3.098951 7.297089 6.788940 4.793482 5.112926 6.336129 1.772745 1.796913 0.000000 4.844377 6.648583 5.721944 4.193227 6.227629 4.485171 7.350555 2.174740 2.869648 3.277145 5.276529 8.703635 1.106542 7.301718 7.514519 2.795012 3.580329 5.837209 6.102657 5.054769 8.987290 9.519163 8.810263 0.000000 4.844373 6.648553 5.721897 4.193260 6.227613 4.485132 7.350564 2.174739 2.869701 3.277094 5.276564 8.703551 1.106543 7.514858 7.301494 2.795108 3.580249 6.102953 5.836864 5.054921 8.809920 9.519105 8.987377 1.779419 0.000000 4.894966 6.287912 5.116546 4.668398 6.188501 4.083607 7.517597 2.175241 3.484491 2.664426 6.014522 8.714337 1.102534 7.708906 7.708746 3.822357 2.472309 6.662234 6.662013 6.033311 8.796144 9.647228 8.796261 1.786437 1.786436 0.000000 1.6132268 0.5572384 0.4185433 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5140 LenP2D= 17721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -552.085637823210 -552.111406099930 -0.025768276720 -552.276436579887 -0.165030479957 -552.273833188227 0.002603391660 -552.347255451323 -0.073422263096 -552.350933780460 -0.003678329136 -552.351642524897 -0.000708744437 -552.351695869541 -0.000053344645 -552.351704137710 -0.000008268168 -552.351784433391 -0.000080295681 -552.351784579554 -0.000000146163 -552.351784640013 -0.000000060459 -552.351784752326 -0.000000112313 -552.351784760753 -0.000000008427 -552.351784762109 -0.000000001356 -552.351784762201 -0.000000000093 -552.351784762217 -0.000000000016 -552.351784762226 -0.000000000009 -552.351784762 18 5.499970705983e+02 -2.827608204324e+03 9.531820154300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04485690e+00 2.40831173e+00 -5.82168451e-05 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 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000938998 -0.009515102 -0.000001537 0.037854738 0.017396665 0.000004254 -0.037960416 -0.025946082 0.000005171 0.012847724 -0.005013547 0.000007629 -0.025490132 0.002407804 -0.000005315 0.008509309 0.015326646 -0.000008294 0.003210765 0.007647139 -0.000000323 -0.007036509 0.013928960 -0.000000600 -0.011306304 -0.008470424 0.000002487 0.019760336 -0.018055248 -0.000002090 0.004825564 0.014000438 -0.000005631 0.004766052 -0.007744137 -0.000000619 -0.012667431 -0.002738326 0.000002115 0.001616070 -0.000884236 0.002983911 0.001616264 -0.000891193 -0.002986783 0.000790640 0.004485166 -0.000003521 -0.002055437 -0.001058269 0.000002577 0.001775881 0.000185509 -0.000914716 0.001779369 0.000187485 0.000919199 -0.003375385 -0.002309928 0.000000798 -0.000667831 -0.001053523 0.002605094 0.003727934 0.006200644 -0.000000698 -0.000666325 -0.001053881 -0.002602160 -0.001749549 0.003039663 -0.002912240 -0.001749354 0.003038244 0.002910863 0.000705032 -0.003110469 0.000000428 0.037960416 0.009465758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.358102289229 -552.358113236646 -0.000010947417 -552.358112209692 0.000001026954 -552.358113573864 -0.000001364172 -552.358113603076 -0.000000029211 -552.358113605820 -0.000000002744 -552.358113607225 -0.000000001405 -552.358113607333 -0.000000000109 -552.358113607349 -0.000000000016 -552.358113607346 0.000000000004 -552.358113607 10 5.496643857929e+02 -2.818040974775e+03 9.486113412243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.081865 -14.008491 -14.001119 -9.977308 -9.964939 -9.963306 -9.935690 -9.922089 -9.922012 -9.919367 -9.919339 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0.882056 0.926850 0.946686 0.976694 0.996229 0.999364 1.019557 1.024077 1.052979 1.056110 1.079841 1.095578 1.102349 1.119059 1.122189 1.165243 1.197440 1.266254 1.280464 1.300276 1.331792 1.359328 1.433989 1.491454 1.527123 22.321361 22.465505 22.494768 22.540672 22.586059 22.621931 22.625683 22.665915 22.687456 22.738582 31.444727 31.534764 31.571915 22.044238 22.046888 22.047133 15.957200 15.952815 15.954937 15.956542 15.955319 15.953790 15.953448 15.957396 15.956044 15.957143 1.812762 1.986044 1.688565 1.731160 1.625983 1.560812 1.443725 1.670284 1.689877 1.505926 1.672464 1.477352 1.444171 1.523532 1.028653 1.336760 1.311628 1.326939 0.952333 1.004752 1.028553 1.109979 1.230095 1.409081 1.309613 1.424564 1.194311 1.063597 1.327623 1.276118 1.867096 1.443460 2.184272 1.477214 1.613764 1.679777 1.977781 1.099109 1.250537 1.838798 1.114873 1.249859 1.324730 1.554608 1.636157 1.156614 1.557988 1.225805 1.327491 1.202033 1.420336 0.893749 1.558863 0.896364 1.291714 1.396790 1.034101 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151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08187 -14.00849 -14.00112 -9.97731 -9.96494 -9.96331 -9.93569 -9.92209 -9.92201 -9.91937 -9.91934 -9.90510 -9.88281 -0.97527 -0.86683 -0.77896 -0.74536 -0.72713 -0.69043 -0.65476 -0.64355 -0.59689 -0.58031 -0.55055 -0.52651 -0.47916 -0.45409 -0.43768 -0.42415 -0.40955 -0.40145 -0.40108 -0.38793 -0.37987 -0.37630 -0.36234 -0.34631 -0.33535 -0.32135 -0.31753 -0.31141 -0.30028 -0.27959 -0.24538 -0.23766 -0.19451 -0.18931 -0.07181 -0.03937 0.00473 0.05648 0.07167 0.07246 0.09029 0.09254 0.10623 0.11699 0.12417 0.12828 0.13670 0.14233 0.14475 0.15205 0.15840 0.16883 0.17939 0.18672 0.19112 0.19363 0.19378 0.21272 0.22117 0.23623 0.23793 0.24273 0.24680 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66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15925 0.83093 0.83556 0.73289 0.99619 0.99650 1.08930 0.13107 0.12994 0.41481 1.16008 0.82992 0.90854 0.84054 1.02339 0.94250 0.85351 0.19889 0.09773 0.29433 1.16008 0.82992 0.91035 0.82387 0.81774 1.10305 0.89937 -0.00766 0.28978 0.30238 1.17440 0.81413 0.76560 0.28661 0.91265 0.83562 0.80500 -0.02715 -0.10234 0.18950 1.17439 0.81411 0.77456 0.29359 0.80810 0.88846 0.85461 -0.02902 -0.01344 0.23294 1.17441 0.81393 0.78388 0.26065 0.94017 0.78023 0.84618 -0.06103 0.06285 0.21946 1.17423 0.81423 0.72354 0.63616 0.86088 0.89672 0.92624 0.05002 0.15221 0.16842 1.17442 0.81406 0.75936 0.35920 0.90679 0.90970 0.75447 -0.13537 -0.21568 0.22004 1.17432 0.81402 0.74454 0.57761 0.90862 0.92833 0.79954 0.09724 0.17624 0.26346 1.17432 0.81402 0.74705 0.57840 0.89939 0.95383 0.78412 0.14027 0.14950 0.23214 1.17417 0.81431 0.72364 0.72672 0.93712 0.87247 0.93300 0.18818 0.16426 0.21711 1.17423 0.81433 0.72459 0.70563 0.85134 0.91585 0.93980 0.14225 0.16146 0.25105 1.17419 0.81432 0.72308 0.73542 0.86753 0.93922 0.92589 0.14622 0.25217 0.22028 0.51223 0.27460 0.51223 0.27461 0.51438 0.25295 0.51006 0.22853 0.50754 0.25620 0.50753 0.25620 0.50949 0.25207 0.50869 0.25536 0.51122 0.28626 0.50869 0.25534 0.50715 0.26009 0.50714 0.26009 0.51038 0.25677 Mulliken charges: 1 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 N N N C C C C C C C C C C H H H H H H H H H H H H H -0.316437 -0.149441 -0.128897 0.346000 0.201700 0.179285 -0.402651 0.453002 -0.483906 -0.473033 -0.750974 -0.680529 -0.798311 0.213173 0.213161 0.232668 0.261412 0.236262 0.236265 0.238437 0.235948 0.202515 0.235974 0.232764 0.232767 0.232847 0.00000 -1.06256964e+00 2.42566802e+00 -3.19115432e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7008 6.1654 -0.0008 6.7310 -68.8313 -81.6706 -79.1504 8.3361 -0.0018 0.0017 7.7194 -5.1198 -2.5996 8.3361 -0.0018 0.0017 -35.7650 20.7732 -0.0525 -23.0179 6.3805 -0.0186 3.2821 -5.3313 -0.0236 0.0056 -2488.6887 -960.8965 -107.5957 18.3224 -0.0562 17.6581 0.0649 -0.0381 0.0548 -577.9157 -455.4927 -175.3676 0.0161 -0.0223 -6.3459 0 -552.3581136 3.704E-9 1.659E-4 5.7392031,-3.8064554,-1.9327477,6.1977136,-0.0013449,0.0012977 C01 [X(C10H13N3)] -1.0625696 2.425668 -0.0003191 @ -0.000219880 0.000268862 0.000003456 0.000267031 0.000408582 0.000003977 -0.000488170 0.000081517 -0.000000613 -0.000249821 0.000196335 0.000001389 0.000287841 -0.000535939 -0.000004473 0.000521645 -0.000363438 -0.000002607 0.000028135 0.000001272 -0.000000691 0.000053918 -0.000386622 0.000000157 0.000242904 0.000242912 -0.000000095 -0.000325332 0.000229613 -0.000000214 0.000005323 -0.000295917 -0.000000170 -0.000200933 0.000142520 -0.000000126 0.000174375 0.000076286 -0.000000072 -0.000031380 0.000009623 0.000017934 -0.000031405 0.000009274 -0.000017659 -0.000070525 -0.000045709 -0.000000307 0.000050323 -0.000051393 0.000000124 0.000029327 0.000048390 -0.000035330 0.000029420 0.000048112 0.000035227 -0.000020094 0.000050869 0.000000003 0.000034189 -0.000049025 0.000041237 0.000028207 0.000001533 0.000000059 0.000034236 -0.000049012 -0.000041165 -0.000049040 0.000007273 -0.000044354 -0.000049044 0.000007383 0.000044264 -0.000051252 -0.000053301 0.000000049 162.12709999999998 AuxInfo=1/0/N:12,13,11,7,9,10,8,4,5,6,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:26NN2N2C3C3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s5;;s4s8;s6s8;s4;s7;s8;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000253281 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:12,13,11,7,9,10,8,4,5,6,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:26NN2N2C3C3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s5;;s4s8;s6s8;s4;s7;s8;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14402.inp" -scrdir="/scratch/" chk=000253281-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253281 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000563 0.000167 0.002777 0.000924 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.821265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.4071730786 156 364 156 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,11,7,9,10,8,4,5,6,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:26NN2N2C3C3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s5;;s4s8;s6s8;s4;s7;s8;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255450 0.000000 2.290616 1.409971 0.000000 1.408569 3.648496 3.614690 0.000000 1.413950 1.356709 2.261762 2.602768 0.000000 1.433444 2.222513 1.361972 2.470642 2.255359 0.000000 2.622635 2.523346 3.711254 3.327320 1.508132 3.734841 0.000000 2.837247 4.607636 3.741579 2.497018 4.214000 2.435579 5.434861 0.000000 2.391811 4.575698 4.129405 1.388754 3.777248 2.783474 4.688130 1.446440 0.000000 2.477647 3.624537 2.521961 2.871319 3.612551 1.423789 5.034772 1.391828 2.436149 0.000000 2.530499 4.470213 4.814950 1.510711 3.171926 3.854117 3.184463 3.889850 2.540668 4.382021 0.000000 3.898745 2.845778 4.247296 4.813576 2.528610 4.710875 1.544295 6.730588 6.138903 6.111519 4.719432 0.000000 4.350796 6.058716 5.062007 3.858531 5.728082 3.845251 6.937284 1.514961 2.558782 2.545800 5.095316 8.245523 0.000000 2.949342 3.247264 4.316468 3.350959 2.156920 4.169171 1.107952 5.592925 4.703829 5.359396 2.934427 2.175089 7.051266 0.000000 2.949175 3.247481 4.316604 3.350594 2.156927 4.169136 1.107947 5.592704 4.703495 5.359297 2.933848 2.175096 7.051028 1.774226 0.000000 3.377371 5.610036 5.222559 2.128431 4.703287 3.878306 5.419994 2.197766 1.094832 3.423467 2.718991 6.929537 2.749086 5.313281 5.312878 0.000000 3.451071 4.126120 2.803318 3.963119 4.413069 2.160644 5.894952 2.183385 3.452165 1.092841 5.473650 6.822176 2.810463 6.275911 6.275873 4.361037 0.000000 2.870215 4.504885 5.027462 2.180752 3.195777 4.226441 2.925671 4.541994 3.274972 4.903729 1.104529 4.375802 5.779266 2.311774 2.916256 3.486922 5.970760 0.000000 2.870397 4.505232 5.027667 2.180743 3.196157 4.226534 2.926248 4.541813 3.274769 4.903671 1.104535 4.376207 5.778996 2.917534 2.311775 3.486608 5.970701 1.783298 0.000000 3.429282 5.505208 5.710788 2.142927 4.240350 4.613419 4.270255 4.065899 2.619924 4.860124 1.101323 5.795385 5.011534 3.943915 3.943461 2.331150 5.941162 1.782514 1.782510 0.000000 4.156763 2.780593 4.137521 5.190734 2.793387 4.769744 2.194735 6.907113 6.449292 6.171991 5.256980 1.102268 8.406967 3.098950 2.541312 7.296814 6.788929 5.112256 4.793437 6.335857 0.000000 4.767439 3.942783 5.337152 5.492075 3.478939 5.716730 2.182496 7.599356 6.864058 7.091412 5.112028 1.104946 9.107747 2.494902 2.494916 7.551754 7.854682 4.665041 4.665502 6.122741 1.796911 0.000000 4.156863 2.780320 4.137357 5.190953 2.793366 4.769752 2.194732 6.907271 6.449516 6.172054 5.257291 1.102267 8.407145 2.541304 3.098951 7.297089 6.788940 4.793482 5.112926 6.336129 1.772744 1.796913 0.000000 4.844377 6.648582 5.721944 4.193226 6.227628 4.485170 7.350555 2.174740 2.869648 3.277145 5.276529 8.703634 1.106542 7.301717 7.514518 2.795012 3.580328 5.837208 6.102657 5.054769 8.987290 9.519162 8.810263 0.000000 4.844373 6.648553 5.721896 4.193259 6.227613 4.485132 7.350564 2.174738 2.869701 3.277094 5.276564 8.703551 1.106543 7.514857 7.301493 2.795107 3.580249 6.102953 5.836864 5.054920 8.809920 9.519104 8.987377 1.779419 0.000000 4.894966 6.287912 5.116545 4.668397 6.188500 4.083607 7.517597 2.175241 3.484491 2.664426 6.014521 8.714336 1.102534 7.708907 7.708746 3.822357 2.472309 6.662234 6.662012 6.033311 8.796143 9.647228 8.796261 1.786437 1.786436 0.000000 C10H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,11,7,9,10,8,4,5,6,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:26NN2N2C3C3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s5;;s4s8;s6s8;s4;s7;s8;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6132269 0.5572384 0.4185433 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5140 LenP2D= 17721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -552.101029453123 -552.119293812012 -0.018264358889 -552.277812741376 -0.158518929364 -552.276757840049 0.001054901327 -552.352604026528 -0.075846186479 -552.357229541758 -0.004625515230 -552.358043093981 -0.000813552223 -552.358097340130 -0.000054246149 -552.358104281061 -0.000006940931 -552.358099890851 0.000004390210 -552.358099997362 -0.000000106511 -552.358100135925 -0.000000138563 -552.358100195740 -0.000000059815 -552.358100208175 -0.000000012435 -552.358100209979 -0.000000001804 -552.358100210036 -0.000000000057 -552.358100210047 -0.000000000010 -552.358100210049 -0.000000000002 -552.358100210 18 5.496644570867e+02 -2.818041174688e+03 9.486114443125e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930968. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.32D-15 1.23D-09 XBig12= 3.77D+02 1.32D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 1.49D+02 2.28D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 6.69D-01 7.88D-02. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 2.95D-04 2.18D-03. 48 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 2.84D-08 1.94D-05. 7 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 3.63D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 8.81D-16 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.670 4.142 134.358 0.003 0.009 70.037 336.661 29.941 295.279 0.006 0.026 115.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1090.600S 2018-02-15T06:43:37.000+01:00 -14.08186 -14.00849 -14.00112 -9.97731 -9.96494 -9.96330 -9.93569 -9.92209 -9.92201 -9.91937 -9.91934 -9.90510 -9.88281 -0.97527 -0.86683 -0.77896 -0.74536 -0.72713 -0.69043 -0.65476 -0.64355 -0.59689 -0.58031 -0.55055 -0.52650 -0.47916 -0.45409 -0.43768 -0.42415 -0.40955 -0.40145 -0.40108 -0.38793 -0.37988 -0.37630 -0.36234 -0.34631 -0.33535 -0.32135 -0.31753 -0.31141 -0.30028 -0.27959 -0.24538 -0.23766 -0.19451 -0.18931 -0.07181 -0.03937 0.00473 0.05648 0.07167 0.07246 0.09030 0.09254 0.10623 0.11700 0.12417 0.12828 0.13670 0.14233 0.14475 0.15205 0.15840 0.16884 0.17939 0.18672 0.19112 0.19363 0.19378 0.21273 0.22117 0.23624 0.23793 0.24274 0.24681 0.25963 0.26130 0.26816 0.27952 0.29013 0.30330 0.31964 0.32223 0.33262 0.34781 0.35229 0.35576 0.35889 0.37953 0.38805 0.38944 0.41473 0.41530 0.42485 0.43603 0.45790 0.46114 0.48719 0.49375 0.50392 0.52326 0.53680 0.56348 0.57076 0.57680 0.59307 0.61771 0.63430 0.63867 0.70282 0.71276 0.71458 0.79157 0.79835 0.82278 0.84863 0.87231 0.88206 0.92685 0.94669 0.97670 0.99623 0.99937 1.01957 1.02408 1.05299 1.05611 1.07984 1.09558 1.10235 1.11907 1.12220 1.16525 1.19744 1.26625 1.28047 1.30027 1.33179 1.35933 1.43399 1.49145 1.52712 22.32136 22.46551 22.49477 22.54067 22.58606 22.62193 22.62568 22.66592 22.68746 22.73858 31.44473 31.53477 31.57192 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 22 23 24 25 26 N N N C C C C C C C C C C H H H H H H H H H H H H H -0.316320 -0.149454 -0.128895 0.345849 0.201690 0.179239 -0.402595 0.453049 -0.483832 -0.473022 -0.750991 -0.680523 -0.798345 0.213153 0.213140 0.232656 0.261409 0.236269 0.236271 0.238445 0.235945 0.202513 0.235971 0.232766 0.232768 0.232845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.316320 -0.149454 -0.128895 0.345849 0.201690 0.179239 0.023699 0.453049 -0.251176 -0.211613 -0.040005 -0.006094 -0.099967 0.00000 1.01050546e+00 2.44787616e+00 3.19832040e-04 1.84669953e+02 4.14238738e+00 1.34358406e+02 2.57351126e-03 9.15889457e-03 7.00374129e+01 -11.2760 -8.6991 -0.0005 -0.0005 0.0003 5.2258 32.2423 54.1869 104.3774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1152 54.1567 104.3747 152.7621 165.7413 177.1453 201.6027 220.2560 273.4574 276.6286 284.3556 331.9688 362.0082 479.2604 517.5537 519.4331 560.4402 599.6814 604.3405 644.8177 680.3555 738.1686 804.0336 818.4398 854.0910 885.8089 939.6472 965.0492 980.5742 1008.4547 1015.2550 1039.3699 1044.6161 1047.2537 1076.2840 1089.2656 1092.8884 1164.0017 1204.7340 1254.0228 1255.4304 1289.9926 1333.3480 1347.8084 1396.2717 1397.5474 1405.6131 1407.5878 1445.5369 1459.6373 1464.6536 1465.5808 1466.5192 1467.2317 1482.8189 1485.9306 1499.8770 1551.9448 1650.1137 2970.0156 2976.4577 2994.0990 3000.7937 3016.4599 3052.4139 3074.3948 3094.7677 3098.3501 3107.1975 3112.9078 3150.4601 3176.6237 1.8234 3.0679 1.0703 2.7727 3.2609 1.4186 1.4500 2.0371 2.4524 2.6175 3.4831 3.4715 4.4327 4.5291 3.4527 5.2470 5.0937 4.3886 3.2771 6.6010 3.7065 4.7087 1.2773 5.9200 1.2968 1.3679 2.6286 4.5603 1.8460 8.4113 1.5631 2.0199 1.4997 1.5361 3.0102 1.4866 3.3748 2.0546 5.4274 1.4892 1.1578 2.3473 4.7134 2.0317 1.2814 1.2488 1.2584 2.6996 3.0341 1.3797 1.0429 1.2944 1.0445 1.0435 1.2096 1.1551 2.6400 5.7751 6.6929 1.0577 1.0377 1.0389 1.0366 1.1005 1.0974 1.0980 1.0984 1.0999 1.0981 1.1004 1.0918 1.0933 0.0011 0.0053 0.0069 0.0381 0.0528 0.0262 0.0347 0.0582 0.1081 0.1180 0.1659 0.2254 0.3423 0.6129 0.5449 0.8341 0.9426 0.9298 0.7052 1.6171 1.0109 1.5117 0.4865 2.3364 0.5573 0.6324 1.3674 2.5023 1.0458 5.0399 0.9493 1.2856 0.9642 0.9926 2.0544 1.0393 2.3749 1.6401 4.6412 1.3798 1.0752 2.3014 4.9371 2.1745 1.4719 1.4370 1.4649 3.1514 3.7354 1.7320 1.3181 1.6381 1.3235 1.3235 1.5670 1.5027 3.4992 8.1953 10.7372 5.4969 5.4166 5.4872 5.4994 5.8998 6.0244 6.1148 6.1981 6.2209 6.2465 6.2824 6.3846 6.4999 0.0800 1.1550 0.0182 0.6747 1.9954 2.4826 0.1891 4.0694 0.0948 1.8701 1.8764 0.5225 0.3645 1.5947 0.7145 0.6473 1.3129 1.9246 5.8734 0.2713 0.9134 1.6316 8.2747 0.1907 32.9085 2.4332 0.0678 10.0161 4.6006 8.4916 2.1911 4.9443 1.2956 17.3195 2.2669 0.7560 10.9513 6.3030 7.8106 4.3001 0.1357 28.5560 3.8598 10.2473 23.8611 5.6731 14.1180 13.9362 1.4824 8.7321 0.0691 25.9322 39.6952 7.0593 4.0794 14.7785 15.4774 19.5075 51.0899 15.7384 37.2855 27.6576 40.1674 12.4337 19.4203 15.6849 17.5508 33.4475 14.5875 27.7453 10.8185 2.3180 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.19 0.00 0.00 -0.04 -0.11 -0.23 0.34 0.11 0.23 0.34 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.19 -0.05 -0.17 0.19 0.05 -0.17 0.00 0.00 0.15 0.10 0.23 -0.37 0.00 0.00 -0.09 -0.10 -0.23 -0.37 0.01 -0.01 -0.04 -0.01 0.01 -0.04 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 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