Gaussian 09 GINC-KIMIK2023 CBGUSER 000265609 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.1432999999999 0 1 AuxInfo=1/0/N:17,14,15,16,12,10,8,7,9,11,13,5,3,4,6,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33O1O1NNN2NC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s5s7;s8;s1s6s7;s10;s2s4s6;s3;s4;s6;s12;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10144.inp" -scrdir="/scratch/" chk=000265609.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 000265609 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 10 10 10 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 11 13 7 8 14 9 13 15 8 9 11 13 16 9 11 10 12 18 19 17 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.216 1.2168 1.4087 1.3939 1.4646 1.393 1.4295 1.4828 1.3803 1.3877 1.4401 1.4277 1.4893 1.4218 1.4416 1.4896 1.5383 1.1127 1.1127 1.5242 1.1098 1.1098 1.1004 1.11 1.11 1.1069 1.1046 1.1046 1.1064 1.1037 1.1037 1.0959 1.0959 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 8 9 9 13 8 11 11 13 3 3 9 3 3 5 4 4 5 8 8 8 12 12 18 1 1 6 10 10 10 17 17 20 2 2 4 3 3 3 22 22 23 4 4 4 25 25 26 6 6 6 28 28 29 12 12 12 31 31 32 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 14 14 13 15 15 9 13 16 16 9 11 11 5 10 10 5 7 7 12 18 19 18 19 19 6 7 7 17 20 21 20 21 21 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 107.2016 123.2152 129.5831 119.8208 120.2984 119.8808 105.4114 126.2877 118.3398 115.3725 105.5347 130.3585 124.1068 111.2071 123.3797 125.4132 128.7679 120.587 110.6451 112.2898 109.6925 109.6907 109.3647 109.3678 106.2525 120.0931 128.0728 111.8341 111.3547 109.6852 109.6807 110.4163 110.4152 105.1037 120.5903 122.0461 117.3636 111.817 110.3643 110.3663 108.9165 108.9168 106.2895 110.1294 110.1871 110.1889 108.9833 108.9837 108.3275 109.9022 110.3735 110.3734 108.9424 108.9438 108.2628 111.9965 111.9995 110.7774 107.6393 107.0818 107.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 8 8 14 14 7 7 14 14 7 7 7 8 8 8 13 13 15 15 9 9 15 15 9 9 9 13 13 13 9 9 8 8 13 13 16 16 11 11 16 16 11 11 11 13 13 13 3 3 11 11 3 3 9 9 3 3 3 5 5 5 8 8 8 18 18 18 19 19 19 10 10 10 20 20 20 21 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 14 14 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 15 15 8 8 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 9 11 9 11 5 10 5 10 22 23 24 22 23 24 5 7 5 7 2 6 2 6 25 26 27 25 26 27 3 10 4 7 1 7 1 7 2 4 2 4 28 29 30 28 29 30 4 5 4 5 1 6 1 6 12 18 19 12 18 19 17 20 21 17 20 21 17 20 21 31 32 33 31 32 33 31 32 33 0.0028 -179.9929 -179.9904 0.0139 0.0004 179.9981 179.993 -0.0093 -179.9597 -58.5555 58.6341 0.0487 121.453 -121.3574 179.9984 -0.0011 -0.0066 179.9939 179.9936 0.0031 -0.0014 -179.9919 -179.9984 59.7437 -59.7388 -0.0034 -120.2613 120.2562 -0.0035 179.9989 -179.9943 0.0052 -179.9869 -0.0142 0.0106 179.9834 -179.985 0.0054 0.0174 -179.9922 0.0728 -120.1077 120.2549 -179.9294 59.8901 -59.7473 179.9945 -0.005 -0.0095 179.991 -0.019 -179.989 179.9861 0.016 -179.9654 -58.1401 58.2065 0.0319 121.8573 -121.7961 -179.9788 -57.4529 57.4998 58.0093 -179.4648 -64.5121 -57.9669 64.559 179.5117 -60.5957 60.4473 179.9256 177.3002 -61.6567 57.8215 61.5019 -177.4551 -57.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8115 LenP2D= 26523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.27D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00446 0.00510 0.00597 0.00837 0.00903 0.00995 0.01160 0.01256 0.01295 0.01314 0.01348 0.01382 0.01491 0.01644 0.01707 0.01745 0.01849 0.03572 0.04051 0.04823 0.05424 0.05503 0.05565 0.07324 0.07384 0.07470 0.07510 0.07558 0.07591 0.08221 0.09515 0.12116 0.12931 0.14991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16095 0.16140 0.20827 0.21887 0.22037 0.24933 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25886 0.27663 0.28760 0.30121 0.32316 0.32318 0.32553 0.32599 0.32609 0.32619 0.32899 0.32961 0.33176 0.33178 0.33279 0.33291 0.33386 0.33610 0.33648 0.34006 0.34130 0.34141 0.34555 0.35527 0.36390 0.37071 0.38541 0.40414 0.42020 0.42276 0.44709 0.45832 0.47487 0.48819 0.76707 0.96983 RFO step: Lambda=-3.82807448D-06. 1 2 3 0.00131392 0.00000134 0.00000000 0.00000072 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.40295 2.38959 2.65856 2.63406 2.78016 2.62026 2.67566 2.78693 2.58353 2.61822 2.73002 2.69194 2.79847 2.65087 2.71668 2.84345 2.92156 2.09845 2.09845 2.91393 2.08839 2.08840 2.07931 2.08231 2.08234 2.07811 2.08419 2.08419 2.07821 2.08311 2.08308 2.09174 2.09175 2.08789 1.86540 2.18589 2.23190 2.08886 2.10487 2.08945 1.82585 2.21960 2.05285 2.01074 1.83514 2.28964 2.15840 1.94850 2.15945 2.17523 2.20587 2.12743 1.94989 1.97249 1.91448 1.91447 1.90524 1.90522 1.84775 2.12763 2.21750 1.93805 1.95067 1.90351 1.90352 1.92746 1.92745 1.84820 2.13340 2.11576 2.03403 1.90556 1.92487 1.92493 1.91277 1.91273 1.88286 1.87721 1.92147 1.92147 1.92448 1.92447 1.89493 1.87256 1.92166 1.92161 1.93011 1.93024 1.88801 1.94440 1.94439 1.93549 1.87977 1.87840 1.87839 -0.00019 3.14151 -3.14156 0.00014 0.00004 -3.14149 3.14141 -0.00013 -3.14065 -1.03801 1.03990 0.00121 2.10386 -2.10142 -3.14151 0.00017 0.00002 -3.14149 -3.14136 -0.00024 0.00030 3.14142 -3.14154 1.04430 -1.04422 -0.00001 -2.09736 2.09731 0.00012 -3.14153 3.14142 -0.00024 3.14106 0.00019 -0.00054 -3.14141 3.14117 0.00005 -0.00041 -3.14154 0.00059 -2.10085 2.10215 -3.14101 1.04073 -1.03945 -3.14139 0.00027 0.00011 -3.14141 0.00038 3.14120 -3.14110 -0.00027 -3.14129 -1.01095 1.01158 0.00037 2.13071 -2.12995 3.14144 -1.00558 1.00527 1.00591 -3.14110 -1.13025 -1.00625 1.12992 3.14076 -1.05003 1.04955 3.14135 3.11075 -1.07286 1.01894 1.07240 -3.11121 -1.01941 -0.00011 0.00006 -0.00040 0.00007 0.00010 0.00024 -0.00017 0.00017 0.00019 -0.00009 -0.00093 0.00025 0.00001 0.00024 0.00029 -0.00013 -0.00004 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00004 0.00004 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00009 -0.00009 -0.00003 -0.00002 -0.00010 0.00012 0.00007 -0.00014 0.00007 -0.00011 -0.00014 -0.00002 0.00016 0.00011 0.00002 -0.00012 0.00005 -0.00014 0.00009 0.00029 -0.00027 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00029 0.00033 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00021 0.00007 0.00013 0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00008 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00006 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00052 0.00051 -0.00020 0.00027 0.00018 0.00011 -0.00051 0.00006 -0.00005 0.00029 -0.00052 -0.00032 0.00004 0.00001 -0.00024 0.00004 0.00003 0.00001 0.00001 0.00012 -0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00004 0.00000 0.00000 -0.00007 0.00002 0.00002 -0.00014 -0.00014 -0.00013 0.00012 -0.00002 -0.00010 -0.00013 0.00002 0.00011 -0.00005 -0.00053 0.00052 0.00001 -0.00002 0.00027 -0.00025 -0.00008 0.00016 -0.00008 0.00008 -0.00011 0.00003 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00008 0.00010 -0.00063 0.00052 -0.00010 0.00003 0.00003 -0.00005 -0.00005 0.00016 0.00000 -0.00050 0.00050 0.00001 -0.00020 -0.00020 0.00010 0.00010 0.00020 -0.00010 -0.00020 -0.00020 0.00023 0.00023 0.00004 -0.00010 -0.00032 -0.00032 0.00037 0.00037 0.00000 -0.00004 -0.00004 0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00001 0.00003 0.00000 0.00002 0.00004 -0.00004 0.00004 -0.00003 0.00000 -0.00010 0.00011 0.00000 -0.00011 0.00010 0.00002 0.00002 -0.00003 -0.00004 -0.00008 0.00003 -0.00008 0.00004 -0.00007 0.00001 -0.00007 0.00001 -0.00003 -0.00024 0.00017 -0.00003 -0.00023 0.00017 0.00003 0.00005 0.00002 0.00004 0.00006 -0.00006 0.00007 -0.00005 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00012 0.00010 0.00005 -0.00007 0.00015 -0.00006 -0.00018 0.00004 0.00007 0.00001 0.00004 0.00014 0.00008 0.00011 0.00001 -0.00005 -0.00002 -0.00010 0.00007 -0.00095 0.00004 0.00027 0.00056 -0.00035 0.00051 0.00042 -0.00030 -0.00248 0.00072 0.00000 0.00061 0.00086 -0.00038 -0.00013 -0.00001 -0.00001 -0.00009 0.00005 0.00005 -0.00001 0.00008 0.00009 -0.00012 0.00004 0.00005 0.00009 -0.00010 -0.00009 -0.00018 -0.00018 -0.00003 -0.00024 -0.00028 0.00052 0.00043 -0.00064 0.00021 -0.00032 -0.00058 -0.00024 0.00082 0.00038 0.00000 -0.00038 0.00033 -0.00068 0.00036 0.00102 -0.00088 -0.00014 0.00008 -0.00003 -0.00002 -0.00007 -0.00006 0.00011 -0.00009 -0.00101 0.00110 -0.00001 0.00018 0.00018 0.00000 0.00001 -0.00037 -0.00080 0.00050 0.00031 0.00033 0.00018 0.00020 0.00006 0.00005 -0.00084 0.00017 -0.00007 -0.00004 -0.00014 -0.00012 0.00021 -0.00052 0.00004 0.00005 0.00016 0.00008 0.00018 0.00010 0.00009 -0.00005 0.00020 -0.00018 -0.00017 0.00060 0.00046 0.00035 0.00021 -0.00011 -0.00023 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0.00005 -0.00007 0.00025 0.00009 -0.00022 0.00010 -0.00006 0.00009 0.00042 0.00026 2.40338 2.39016 2.65740 2.63436 2.78061 2.62094 2.67480 2.78750 2.58391 2.61821 2.72703 2.69234 2.79851 2.65148 2.71730 2.84311 2.92146 2.09845 2.09845 2.91396 2.08842 2.08842 2.07928 2.08243 2.08246 2.07802 2.08423 2.08423 2.07822 2.08303 2.08301 2.09142 2.09143 2.08772 1.86527 2.18559 2.23232 2.08916 2.10425 2.08977 1.82548 2.21849 2.05313 2.01156 1.83550 2.28991 2.15778 1.94875 2.15893 2.17551 2.20697 2.12643 1.94978 1.97255 1.91441 1.91441 1.90518 1.90517 1.84794 2.12764 2.21586 1.93968 1.95056 1.90372 1.90374 1.92740 1.92741 1.84799 2.13260 2.11576 2.03483 1.90590 1.92486 1.92494 1.91292 1.91288 1.88222 1.87728 1.92120 1.92122 1.92457 1.92458 1.89517 1.87194 1.92138 1.92135 1.93064 1.93068 1.88818 1.94445 1.94444 1.93545 1.87997 1.87826 1.87826 0.00039 -3.14124 -3.14122 0.00034 -0.00006 3.14147 3.14155 -0.00010 -3.14033 -1.03730 1.03982 0.00124 2.10428 -2.10179 3.14140 -0.00038 -0.00001 3.14139 3.14101 0.00068 -0.00076 -3.14109 3.14151 1.04417 -1.04432 0.00009 -2.09724 2.09745 -0.00029 3.14136 -3.14122 0.00055 -3.14043 -0.00042 0.00113 3.14114 -3.14061 -0.00027 0.00101 3.14136 0.00053 -2.10102 2.10211 -3.14109 1.04054 -1.03951 3.14117 -0.00059 -0.00040 3.14103 -0.00090 -3.14081 3.14066 0.00075 -3.14130 -1.01104 1.01164 0.00023 2.13049 -2.13002 3.14159 -1.00543 1.00540 1.00616 -3.14086 -1.13003 -1.00618 1.12999 3.14082 -1.05010 1.04980 3.14144 3.11052 -1.07276 1.01888 1.07249 -3.11079 -1.01915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000931 0.000110 0.004795 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.774209e-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 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 10 10 10 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 11 13 7 8 14 9 13 15 8 9 11 13 16 9 11 10 12 18 19 17 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.2716 1.2645 1.4068 1.3939 1.4712 1.3866 1.4159 1.4748 1.3671 1.3855 1.4447 1.4245 1.4809 1.4028 1.4376 1.5047 1.546 1.1105 1.1105 1.542 1.1051 1.1051 1.1003 1.1019 1.1019 1.0997 1.1029 1.1029 1.0997 1.1023 1.1023 1.1069 1.1069 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 8 9 9 13 8 11 11 13 3 3 9 3 3 5 4 4 5 8 8 8 12 12 18 1 1 6 10 10 10 17 17 20 2 2 4 3 3 3 22 22 23 4 4 4 25 25 26 6 6 6 28 28 29 12 12 12 31 31 32 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 14 14 13 15 15 9 13 16 16 9 11 11 5 10 10 5 7 7 12 18 19 18 19 19 6 7 7 17 20 21 20 21 21 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 106.8793 125.2422 127.8785 119.6829 120.6003 119.7168 104.6133 127.1737 117.6197 115.2066 105.1461 131.1865 123.6674 111.6411 123.7274 124.6316 126.387 121.8928 111.7202 113.0156 109.6915 109.6908 109.1619 109.1609 105.8681 121.9042 127.0537 111.0421 111.7652 109.0632 109.0639 110.4352 110.4347 105.8942 122.2351 121.2239 116.5411 109.1806 110.2871 110.2904 109.5935 109.5916 107.88 107.5563 110.0924 110.0919 110.2646 110.264 108.5712 107.2895 110.1032 110.1002 110.5869 110.5944 108.1749 111.4057 111.4054 110.8952 107.7031 107.6244 107.6241 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 8 14 14 7 7 14 14 7 7 7 8 8 8 13 13 15 15 9 9 15 15 9 9 9 13 13 13 9 9 8 8 13 13 16 16 11 11 16 16 11 11 11 13 13 13 3 3 11 11 3 3 9 9 3 3 3 5 5 5 8 8 8 18 18 18 19 19 19 10 10 10 20 20 20 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 14 14 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 15 15 8 8 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 9 11 9 11 5 10 5 10 22 23 24 22 23 24 5 7 5 7 2 6 2 6 25 26 27 25 26 27 3 10 4 7 1 7 1 7 2 4 2 4 28 29 30 28 29 30 4 5 4 5 1 6 1 6 12 18 19 12 18 19 17 20 21 17 20 21 17 20 21 31 32 33 31 32 33 31 32 -0.0106 -180.0048 -179.9979 0.0079 0.0024 180.0059 179.9893 -0.0073 -179.9458 -59.4733 59.582 0.0696 120.5421 -120.4026 180.005 0.0096 0.0014 180.0059 180.0136 -0.0136 0.0171 -180.01 180.0028 59.834 -59.8293 -0.0008 -120.1696 120.1671 0.0069 180.0035 -180.0099 -0.014 -180.0303 0.0111 -0.0307 180.0107 -180.0239 0.0029 -0.0236 180.0033 0.0335 -120.37 120.4443 -179.9668 59.6297 -59.556 180.0117 0.0156 0.0064 180.0104 0.0217 -180.0223 180.0284 -0.0156 -179.9828 -57.9229 57.9591 0.021 122.081 -122.037 179.9911 -57.6152 57.5976 57.6347 -179.9717 -64.7588 -57.6541 64.7395 179.9524 -60.162 60.135 179.9862 178.2327 -61.4703 58.3809 61.4439 -178.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,12,10,8,7,9,11,13,5,3,4,6,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33O1O1NNN2NC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s5s7;s8;s1s6s7;s10;s2s4s6;s3;s4;s6;s12;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619738 0.000000 3.105892 5.419125 0.000000 4.152886 2.300957 3.581241 0.000000 4.701346 4.797999 2.289141 2.507418 0.000000 2.304031 2.315708 3.762733 2.440889 4.152215 0.000000 2.391442 4.044232 1.408694 2.444979 2.310549 2.386727 0.000000 4.406521 5.743231 1.393881 3.569459 1.380320 4.567813 2.255816 0.000000 3.672738 3.550397 2.253645 1.393042 1.387689 2.779097 1.421841 2.202049 0.000000 5.641459 7.202215 2.539029 4.977624 2.550930 6.042321 3.690954 1.489630 3.651835 0.000000 1.215990 3.655825 2.587071 2.939070 3.688752 1.440092 1.441638 3.673196 2.529570 5.060619 0.000000 6.915998 7.668868 3.841815 5.368343 2.888393 6.928053 4.732594 2.514673 4.247859 1.538283 6.168507 0.000000 3.637646 1.216799 4.205163 1.429494 3.772302 1.427707 2.827458 4.596569 2.442246 6.073783 2.558494 6.660521 0.000000 3.089850 6.522978 1.464616 4.923829 3.718070 4.547721 2.527825 2.586442 3.667774 3.148806 3.147104 4.659766 5.313937 0.000000 5.635543 2.797583 4.735294 1.482762 3.016548 3.807662 3.804880 4.341718 2.494655 5.551069 4.421808 5.532468 2.520712 6.162249 0.000000 2.768886 2.729666 5.073541 3.775391 5.641522 1.489311 3.770566 6.004610 4.266881 7.460226 2.515578 8.403229 2.465489 5.613629 4.985968 0.000000 8.166329 9.192406 5.060674 6.892167 4.405454 8.382583 6.114864 3.859385 5.749826 2.529258 7.528002 1.524219 8.174577 5.584501 7.020778 9.843610 0.000000 5.802854 7.736774 2.844226 5.578612 3.272040 6.435728 4.088353 2.138723 4.241212 1.112691 5.359458 2.177036 6.588471 3.112515 6.227354 7.798280 2.756977 0.000000 5.803324 7.736552 2.844625 5.578313 3.271701 6.435803 4.088543 2.138709 4.241036 1.112703 5.359799 2.177085 6.588299 3.113237 6.226870 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85927 0.96616 0.84541 1.29928 1.07257 1.05021 0.42625 0.21251 0.38086 1.13242 0.85927 0.96847 0.83606 1.15126 1.20508 1.06493 0.28455 0.34306 0.38794 1.15920 0.83098 0.82768 0.72615 0.97498 0.98415 1.12400 0.08202 0.06489 0.40298 1.15915 0.83108 0.81905 0.72337 0.95400 0.96472 1.17532 0.03952 0.09864 0.42308 1.15978 0.83027 0.88261 0.77573 0.92256 1.08159 0.91035 -0.00996 0.23702 0.31544 1.15926 0.83098 0.82618 0.72666 0.96267 0.94943 1.15235 0.12159 0.05852 0.44664 1.17413 0.81407 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0.50905 0.24620 0.50905 0.24620 0.50160 0.23026 0.50859 0.24318 0.50857 0.24315 0.51501 0.27502 0.51501 0.27505 0.51394 0.25724 4.2258 1.3136 -0.0047 4.4253 -100.0558 -101.7854 -99.8000 2.7963 -0.0038 -0.0010 0.4913 -1.2383 0.7471 2.7963 -0.0038 -0.0010 2.4350 -20.7499 0.1678 24.8703 43.5484 -0.0174 -13.0295 1.6992 0.0373 -0.0678 -4750.6314 -1554.2936 -135.8700 -153.4756 2.3672 96.2169 0.3693 2.1820 0.4473 -1134.5036 -803.7528 -280.7845 0.3645 0.7856 9.6388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,12,10,8,7,9,11,13,5,3,4,6,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33O1O1NNN2NC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s5s7;s8;s1s6s7;s10;s2s4s6;s3;s4;s6;s12;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719884 0.000000 3.130550 5.462314 0.000000 4.202749 2.348143 3.562604 0.000000 4.733093 4.814754 2.284199 2.474180 0.000000 2.376072 2.344309 3.755562 2.415893 4.116118 0.000000 2.426243 4.093242 1.406848 2.438380 2.307796 2.375956 0.000000 4.432339 5.762889 1.393882 3.530904 1.367147 4.539709 2.249643 0.000000 3.694817 3.589434 2.231208 1.386584 1.385500 2.739952 1.402781 2.178184 0.000000 5.683353 7.229992 2.556576 4.945996 2.543876 6.032983 3.702173 1.504690 3.642017 0.000000 1.271588 3.701853 2.590288 2.932386 3.677754 1.444664 1.437604 3.666564 2.504084 5.075349 0.000000 6.970888 7.690980 3.870426 5.342882 2.901450 6.918804 4.755791 2.544279 4.258515 1.546025 6.189591 0.000000 3.710714 1.264515 4.199636 1.415900 3.737297 1.424514 2.829140 4.565724 2.423180 6.053703 2.569680 6.638652 0.000000 3.151056 6.610885 1.471197 4.933147 3.709771 4.600337 2.555831 2.574008 3.661636 3.133946 3.204692 4.655910 5.355119 0.000000 5.677528 2.829347 4.698843 1.474778 2.963248 3.778489 3.786700 4.280225 2.485857 5.484895 4.407039 5.466542 2.499997 6.145196 0.000000 2.812875 2.723004 5.059223 3.744175 5.597004 1.480887 3.748554 5.970211 4.219696 7.446980 2.502742 8.387777 2.453387 5.667807 4.953344 0.000000 8.236326 9.232698 5.106216 6.884560 4.435609 8.394481 6.155461 3.906195 5.776936 2.556537 7.569170 1.541987 8.171837 5.589761 6.971041 9.850611 0.000000 5.844421 7.771747 2.861305 5.551222 3.265147 6.434624 4.100942 2.150169 4.231015 1.110453 5.379463 2.179526 6.575679 3.094384 6.165628 7.794927 2.775719 0.000000 5.844692 7.771707 2.861521 5.551136 3.264906 6.434704 4.100974 2.150161 4.230935 1.110454 5.379514 2.179513 6.575714 3.094753 6.165432 7.795071 2.775857 1.772155 0.000000 7.091435 7.389945 4.110003 5.077271 2.794601 6.814120 4.803449 2.772337 4.132335 2.174299 6.220419 1.105131 6.407870 5.047300 5.054645 8.283552 2.188379 3.089030 2.532919 0.000000 7.091094 7.389717 4.109758 5.077091 2.794625 6.813836 4.803256 2.772213 4.132179 2.174310 6.220215 1.105134 6.407581 5.047061 5.054570 8.283216 2.188374 2.533078 3.089029 1.763966 0.000000 4.248445 7.525686 2.106853 5.665756 4.014027 5.624822 3.432463 2.689225 4.313674 2.667781 4.263835 4.205451 6.261450 1.100323 6.738193 6.747169 4.884721 2.455301 2.456601 4.724907 4.724280 0.000000 2.920947 6.719291 2.121982 5.247748 4.302594 4.608267 2.878290 3.282312 4.083217 3.886698 3.208895 5.377900 5.500150 1.101913 6.525390 5.524054 6.294320 3.602611 4.017048 5.881300 5.607694 1.799475 0.000000 2.923170 6.720459 2.122033 5.248359 4.302190 4.609786 2.879023 3.281633 4.083532 3.885392 3.210366 5.376685 5.501323 1.101926 6.525703 5.525914 6.292882 4.015554 3.601119 5.606679 5.880195 1.799464 1.781585 0.000000 6.100103 2.312003 5.596628 2.088704 4.031653 3.932030 4.527084 5.316227 3.367213 6.566946 4.863466 6.562775 2.514910 7.002887 1.099686 4.842982 8.061213 7.228734 7.228582 6.127100 6.126967 7.678392 7.313506 7.314059 0.000000 6.144304 3.586357 4.854795 2.123421 2.944380 4.406615 4.122508 4.261562 2.793905 5.319888 4.891643 5.142886 3.224285 6.303397 1.102905 5.618416 6.597146 6.148591 5.884575 4.533447 4.869437 6.796929 6.850047 6.613141 1.807170 0.000000 6.144301 3.586488 4.854677 2.123416 2.944297 4.406689 4.122533 4.261397 2.793867 5.319673 4.891779 5.142504 3.224265 6.303308 1.102905 5.618487 6.596722 5.884668 6.148183 4.869032 4.533022 6.796497 6.613141 6.850232 1.807164 1.790979 0.000000 2.261911 3.801471 5.049465 4.504908 6.016868 2.090573 3.906164 6.150557 4.696026 7.561562 2.488129 8.659433 3.361534 5.370440 5.830447 1.099742 10.055574 7.820165 7.820467 8.635100 8.634657 6.470554 5.118463 5.120699 5.837176 6.451619 6.451559 0.000000 3.571609 2.688713 5.698311 4.062605 6.064583 2.128458 4.375685 6.532674 4.698663 8.012231 3.232397 8.882308 2.732587 6.355487 5.118027 1.102332 10.360704 8.476463 8.287788 8.649664 8.829572 7.419653 6.346099 6.092085 4.868903 5.658559 5.934555 1.810280 0.000000 3.572065 2.687969 5.698445 4.062208 6.064464 2.128411 4.375828 6.532674 4.698518 8.012245 3.232815 8.882125 2.731993 6.355810 5.117491 1.102320 10.360524 8.287810 8.476641 8.829610 8.649120 7.419666 6.090885 6.348364 4.868197 5.933933 5.658212 1.810351 1.785577 0.000000 8.384012 9.683145 5.302348 7.352434 4.909350 8.715936 6.435370 4.231034 6.190892 2.828032 7.808997 2.202009 8.588852 5.609471 7.532099 10.145072 1.106903 2.590306 3.143117 3.115333 2.559598 4.816596 6.163861 6.415557 8.621551 7.294062 7.070759 10.283206 10.751632 10.602005 0.000000 8.384095 9.683318 5.302337 7.352557 4.909309 8.716059 6.435373 4.230975 6.190943 2.827815 7.809003 2.202008 8.589036 5.609394 7.532227 10.145236 1.106907 3.142549 2.590209 2.559770 3.115336 4.816877 6.416780 6.162112 8.621731 7.071289 7.293741 10.283427 10.602296 10.751629 1.787633 0.000000 9.138195 9.698662 6.016318 7.368453 5.012453 9.090248 6.949774 4.729019 6.393601 3.519626 8.383056 2.194018 8.719657 6.621076 7.239741 10.564741 1.104863 3.792245 3.792224 2.531457 2.531621 5.963906 7.321720 7.320285 8.298747 6.795048 6.794616 10.853255 11.034495 11.034253 1.785086 1.785086 0.000000 0.8519792 0.2876155 0.2167939 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8122 LenP2D= 26525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -796.844730726415 -796.539281088810 0.305449637605 -797.130967549769 -0.591686460959 -797.214526917232 -0.083559367463 -797.238840721370 -0.024313804137 -797.248637393471 -0.009796672101 -797.249585304964 -0.000947911494 -797.249656542184 -0.000071237220 -797.249668179007 -0.000011636823 -797.249807597238 -0.000139418232 -797.249806849818 0.000000747420 -797.249808075144 -0.000001225326 -797.249808111681 -0.000000036538 -797.249808156078 -0.000000044396 -797.249808158858 -0.000000002780 -797.249808158987 -0.000000000129 -797.249808159020 -0.000000000033 -797.249808159043 -0.000000000023 -797.249808159 18 7.937945888999e+02 -4.334623103741e+03 1.505816030174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66256274e+00 5.16795087e-01 -1.84558618e-03 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010875075 0.079186792 -0.000061400 -0.054845606 -0.038227315 0.000088157 -0.004635455 -0.004909731 -0.000000096 0.006334333 0.000523603 -0.000008971 0.002398743 0.002562497 0.000005565 -0.000963473 -0.007363428 -0.000007271 0.002574380 -0.014759679 -0.000006456 -0.017155902 -0.004555211 0.000010864 -0.001406235 0.019639742 -0.000017046 0.003171399 0.001058943 -0.000000709 0.010648663 -0.064344052 0.000092154 -0.004482404 -0.006305414 0.000018635 0.048043521 0.030563243 -0.000090819 -0.003583870 0.010912978 -0.000008534 -0.001208154 -0.001669547 0.000007961 -0.000566479 0.001555605 -0.000016927 0.004775349 -0.003879470 -0.000011435 0.000294727 -0.000510319 0.001487106 0.000293421 -0.000518756 -0.001489793 0.000053687 0.002496757 -0.001707902 0.000056943 0.002476189 0.001704802 0.000805247 -0.003769020 0.000001697 0.002330680 -0.002724327 0.002804523 0.002320564 -0.002719691 -0.002797831 0.002054968 0.006729953 -0.000007592 0.000182204 0.001303825 -0.000451775 0.000182739 0.001306682 0.000448353 0.005725422 -0.004654330 0.000007179 0.001006922 -0.001433548 -0.000588167 0.001022150 -0.001435241 0.000599129 0.001380870 0.003977012 -0.005739202 0.001382057 0.003985719 0.005737962 0.002683663 -0.004500459 -0.000002161 0.079186792 0.014215384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.259748493342 -797.259754370374 -0.000005877033 -797.259719607966 0.000034762408 -797.259784366892 -0.000064758925 -797.259785570108 -0.000001203216 -797.259785695713 -0.000000125606 -797.259785713284 -0.000000017571 -797.259785714353 -0.000000001069 -797.259785714514 -0.000000000161 -797.259785714527 -0.000000000014 -797.259785714546 -0.000000000019 -797.259785715 11 7.935619036063e+02 -4.330213154573e+03 1.503667114806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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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 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.244921 -0.233040 -0.177026 -0.187933 -0.105388 -0.234287 0.068495 0.239612 0.086655 -0.476576 0.162804 -0.343289 0.193822 -0.636132 -0.618466 -0.608087 -0.706022 0.223559 0.223582 0.220536 0.220485 0.237589 0.261049 0.260996 0.269112 0.244749 0.244748 0.268138 0.248228 0.248275 0.209972 0.209938 0.228823 0.00000 -14.00556 -10.03762 -10.01865 -9.98513 -9.98136 -9.95068 -9.95029 -9.92989 -9.92527 -9.91999 -9.90186 -9.89105 -0.98286 -0.96132 -0.94888 -0.89224 -0.85521 -0.82966 -0.74802 -0.71514 -0.67459 -0.67041 -0.64955 -0.63717 -0.58953 -0.58111 -0.54706 -0.52672 -0.51999 -0.48453 -0.45958 -0.45615 -0.43445 -0.42725 -0.41823 -0.40469 -0.40339 -0.40254 -0.38323 -0.37709 -0.37347 -0.36817 -0.36283 -0.35825 -0.35046 -0.34259 -0.34049 -0.33657 -0.31923 -0.30764 -0.29656 -0.27901 -0.24471 -0.24467 -0.23450 -0.22908 -0.21133 -0.19359 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13252 0.85918 0.97082 0.86924 1.29600 1.02852 1.05147 0.44159 0.23229 0.39755 1.13251 0.85919 0.97166 0.85936 1.12297 1.19172 1.06850 0.29843 0.36120 0.40464 1.15920 0.83097 0.82748 0.72790 0.97138 0.98422 1.12636 0.08116 0.06942 0.40354 1.15913 0.83108 0.82090 0.71069 0.96081 0.97505 1.16789 0.03131 0.09328 0.41583 1.15977 0.83025 0.88353 0.77240 0.92382 1.08713 0.91052 -0.01480 0.23129 0.31282 1.15926 0.83099 0.82668 0.72211 0.97034 0.94966 1.14410 0.12105 0.05690 0.44155 1.17412 0.81405 0.74461 0.31855 0.84734 0.88987 0.92470 -0.05032 -0.01399 0.24514 1.17443 0.81406 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0.51072 0.28280 0.51071 0.28281 0.51077 0.26260 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 27 28 29 30 31 32 33 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.279170 -0.270184 -0.181645 -0.165976 -0.096742 -0.222654 0.105940 0.230536 0.080431 -0.475164 0.144144 -0.346229 0.196139 -0.627710 -0.616291 -0.602591 -0.694343 0.224654 0.224690 0.220752 0.220743 0.237975 0.262671 0.262581 0.270915 0.245372 0.245374 0.267549 0.249324 0.249335 0.206481 0.206471 0.226624 0.00000 1.89336328e+00 4.49612691e-01 -2.07549537e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8124 1.1428 -0.0053 4.9463 -101.4617 -103.4565 -99.8042 2.8114 -0.0022 0.0003 0.1125 -1.8824 1.7699 2.8114 -0.0022 0.0003 14.4568 -22.8610 0.1468 32.4138 42.4867 -0.0276 -11.2302 1.0851 0.0250 -0.0681 -4779.8003 -1581.5628 -135.7763 -156.1981 2.3812 95.0331 0.3749 2.1956 0.4280 -1152.9520 -805.9051 -281.8086 0.3723 0.7779 9.9836 0 -797.2597857 3.681E-9 2.234E-4 0.0836156,-1.3995007,1.3158851,2.0902304,-0.0016169,0.000255 C01 [X(C11H16N4O2)] 1.8933633 0.4496127 -0.0020755 @ 0.000127267 -0.000087021 0.000038277 0.000026955 -0.000126990 -0.000028449 -0.000277009 -0.000132981 0.000014509 -0.000661390 0.000160774 -0.000010624 -0.000136374 -0.000085124 -0.000027742 0.000384383 0.000962499 0.000004860 0.000707955 0.000524205 0.000003706 0.000144405 -0.000006240 0.000008647 0.000488558 -0.000402033 0.000024185 -0.000099776 0.000053879 0.000001597 -0.001060273 -0.000813076 -0.000099017 0.000012406 0.000104148 -0.000002343 0.000337361 -0.000048489 0.000070354 0.000077315 -0.000039181 0.000000102 0.000066173 -0.000160824 -0.000002396 -0.000088882 0.000019751 0.000007972 0.000004933 0.000104069 0.000002085 -0.000006300 -0.000012759 -0.000011129 -0.000004894 -0.000010607 0.000009803 -0.000003066 -0.000040040 -0.000005697 -0.000002441 -0.000039181 0.000007269 -0.000009401 0.000028292 -0.000000931 -0.000054698 0.000059649 0.000010328 -0.000052483 0.000061104 -0.000008055 0.000033901 -0.000010698 0.000000940 -0.000007757 0.000006558 0.000027626 -0.000006625 0.000005017 -0.000027252 0.000044481 0.000020977 -0.000004875 0.000026917 -0.000003866 -0.000014699 0.000025025 0.000002518 0.000012067 -0.000015051 -0.000065117 0.000060072 -0.000015933 -0.000066217 -0.000060593 -0.000005680 0.000037004 -0.000000597 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,12,10,8,7,9,11,13,5,3,4,6,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33O1O1NNN2NC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s5s7;s8;s1s6s7;s10;s2s4s6;s3;s4;s6;s12;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000265609 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:17,14,15,16,12,10,8,7,9,11,13,5,3,4,6,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33O1O1NNN2NC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s5s7;s8;s1s6s7;s10;s2s4s6;s3;s4;s6;s12;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10578.inp" -scrdir="/scratch/" chk=000265609-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 000265609 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.001060 0.000224 0.005702 0.001815 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.913726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1235.7243506691 202 472 202 63 63 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 33 33 33 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 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,12,10,8,7,9,11,13,5,3,4,6,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33O1O1NNN2NC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s5s7;s8;s1s6s7;s10;s2s4s6;s3;s4;s6;s12;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719884 0.000000 3.130550 5.462313 0.000000 4.202750 2.348143 3.562604 0.000000 4.733093 4.814753 2.284199 2.474181 0.000000 2.376072 2.344310 3.755561 2.415893 4.116118 0.000000 2.426244 4.093242 1.406848 2.438380 2.307795 2.375955 0.000000 4.432340 5.762889 1.393883 3.530905 1.367147 4.539710 2.249644 0.000000 3.694817 3.589434 2.231207 1.386584 1.385500 2.739952 1.402780 2.178184 0.000000 5.683353 7.229992 2.556577 4.945997 2.543877 6.032983 3.702173 1.504690 3.642018 0.000000 1.271588 3.701853 2.590288 2.932386 3.677753 1.444664 1.437603 3.666564 2.504083 5.075349 0.000000 6.970888 7.690979 3.870426 5.342883 2.901450 6.918804 4.755791 2.544279 4.258515 1.546025 6.189591 0.000000 3.710714 1.264514 4.199636 1.415901 3.737297 1.424514 2.829140 4.565725 2.423180 6.053704 2.569680 6.638652 0.000000 3.151055 6.610885 1.471198 4.933147 3.709771 4.600337 2.555831 2.574008 3.661636 3.133947 3.204692 4.655910 5.355119 0.000000 5.677528 2.829347 4.698842 1.474778 2.963248 3.778489 3.786699 4.280225 2.485857 5.484894 4.407039 5.466541 2.499997 6.145196 0.000000 2.812876 2.723005 5.059223 3.744175 5.597005 1.480887 3.748555 5.970212 4.219697 7.446981 2.502743 8.387778 2.453387 5.667807 4.953344 0.000000 8.236326 9.232698 5.106216 6.884560 4.435610 8.394481 6.155461 3.906195 5.776936 2.556537 7.569170 1.541988 8.171838 5.589762 6.971040 9.850611 0.000000 5.844421 7.771747 2.861305 5.551223 3.265147 6.434624 4.100942 2.150170 4.231015 1.110454 5.379463 2.179527 6.575679 3.094384 6.165628 7.794927 2.775719 0.000000 5.844693 7.771708 2.861522 5.551137 3.264906 6.434705 4.100974 2.150161 4.230935 1.110454 5.379514 2.179514 6.575714 3.094753 6.165432 7.795071 2.775857 1.772156 0.000000 7.091435 7.389945 4.110003 5.077272 2.794601 6.814119 4.803448 2.772336 4.132335 2.174298 6.220418 1.105130 6.407870 5.047300 5.054644 8.283552 2.188378 3.089029 2.532919 0.000000 7.091094 7.389717 4.109758 5.077091 2.794624 6.813836 4.803256 2.772213 4.132178 2.174310 6.220214 1.105134 6.407581 5.047061 5.054569 8.283216 2.188375 2.533078 3.089030 1.763966 0.000000 4.248445 7.525686 2.106853 5.665756 4.014027 5.624822 3.432463 2.689225 4.313674 2.667781 4.263834 4.205451 6.261451 1.100324 6.738193 6.747169 4.884721 2.455301 2.456601 4.724906 4.724279 0.000000 2.920947 6.719290 2.121982 5.247748 4.302594 4.608267 2.878291 3.282313 4.083217 3.886699 3.208895 5.377900 5.500150 1.101913 6.525389 5.524054 6.294320 3.602611 4.017049 5.881300 5.607694 1.799475 0.000000 2.923170 6.720458 2.122033 5.248359 4.302190 4.609786 2.879023 3.281633 4.083532 3.885392 3.210365 5.376685 5.501323 1.101926 6.525702 5.525914 6.292882 4.015554 3.601119 5.606678 5.880195 1.799465 1.781586 0.000000 6.100103 2.312002 5.596627 2.088704 4.031653 3.932030 4.527083 5.316227 3.367213 6.566946 4.863466 6.562775 2.514910 7.002887 1.099687 4.842982 8.061213 7.228734 7.228582 6.127100 6.126967 7.678392 7.313505 7.314058 0.000000 6.144304 3.586356 4.854795 2.123421 2.944380 4.406615 4.122508 4.261562 2.793905 5.319888 4.891643 5.142886 3.224285 6.303398 1.102904 5.618416 6.597147 6.148591 5.884576 4.533448 4.869437 6.796929 6.850047 6.613140 1.807170 0.000000 6.144301 3.586487 4.854677 2.123416 2.944297 4.406689 4.122532 4.261397 2.793867 5.319674 4.891779 5.142504 3.224265 6.303309 1.102905 5.618487 6.596722 5.884668 6.148184 4.869032 4.533022 6.796497 6.613141 6.850232 1.807164 1.790979 0.000000 2.261912 3.801471 5.049464 4.504908 6.016868 2.090573 3.906164 6.150558 4.696026 7.561562 2.488129 8.659433 3.361534 5.370440 5.830447 1.099742 10.055574 7.820165 7.820468 8.635100 8.634657 6.470555 5.118463 5.120699 5.837176 6.451619 6.451559 0.000000 3.571608 2.688713 5.698310 4.062605 6.064583 2.128458 4.375684 6.532674 4.698663 8.012231 3.232397 8.882307 2.732586 6.355486 5.118027 1.102332 10.360704 8.476462 8.287788 8.649663 8.829571 7.419652 6.346098 6.092085 4.868902 5.658558 5.934555 1.810280 0.000000 3.572065 2.687969 5.698445 4.062207 6.064464 2.128412 4.375828 6.532675 4.698519 8.012245 3.232815 8.882125 2.731993 6.355810 5.117491 1.102320 10.360524 8.287810 8.476642 8.829610 8.649120 7.419667 6.090885 6.348364 4.868197 5.933933 5.658212 1.810352 1.785577 0.000000 8.384011 9.683144 5.302348 7.352434 4.909349 8.715935 6.435369 4.231033 6.190892 2.828031 7.808996 2.202009 8.588852 5.609470 7.532098 10.145072 1.106903 2.590306 3.143116 3.115332 2.559598 4.816595 6.163860 6.415556 8.621550 7.294062 7.070759 10.283205 10.751631 10.602005 0.000000 8.384095 9.683318 5.302338 7.352557 4.909309 8.716059 6.435373 4.230975 6.190944 2.827815 7.809003 2.202008 8.589036 5.609395 7.532227 10.145237 1.106907 3.142549 2.590209 2.559771 3.115337 4.816877 6.416781 6.162112 8.621731 7.071290 7.293741 10.283427 10.602296 10.751629 1.787633 0.000000 9.138195 9.698661 6.016318 7.368453 5.012453 9.090248 6.949774 4.729019 6.393600 3.519626 8.383055 2.194018 8.719657 6.621076 7.239740 10.564741 1.104863 3.792245 3.792224 2.531457 2.531621 5.963905 7.321720 7.320285 8.298747 6.795048 6.794616 10.853255 11.034494 11.034253 1.785086 1.785086 0.000000 C11H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,12,10,8,7,9,11,13,5,3,4,6,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33O1O1NNN2NC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s5s7;s8;s1s6s7;s10;s2s4s6;s3;s4;s6;s12;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8519792 0.2876155 0.2167939 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= 9045 NPrTT= 46158 LenC2= 8122 LenP2D= 26525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -796.846209916985 -796.423373821701 0.422836095285 -797.008844410115 -0.585470588415 -797.244209457886 -0.235365047771 -797.245600285699 -0.001390827813 -797.259006195632 -0.013405909933 -797.259555103750 -0.000548908117 -797.259676972431 -0.000121868681 -797.259692189576 -0.000015217145 -797.259694357596 -0.000002168020 -797.259786651259 -0.000092293663 -797.259786758637 -0.000000107378 -797.259786981236 -0.000000222598 -797.259787067264 -0.000000086028 -797.259787100078 -0.000000032814 -797.259787102092 -0.000000002014 -797.259787102197 -0.000000000105 -797.259787102230 -0.000000000033 -797.259787102228 0.000000000002 -797.259787102 19 7.935618923963e+02 -4.330213116824e+03 1.503667086657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389146. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.69D+02 1.12D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 2.27D+02 2.39D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 6.25D-01 6.97D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.67D-04 1.77D-03. 68 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 3.49D-08 1.76D-05. 13 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 3.08D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 6.47D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.517 0.927 168.619 0.003 0.002 87.574 346.387 -4.792 359.082 0.009 -0.007 143.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2072.500S Sun Mar 4 23:59:55 2018 -18.74415 -18.74095 -14.07928 -14.06423 -14.05587 -14.00556 -10.03762 -10.01866 -9.98513 -9.98136 -9.95068 -9.95029 -9.92989 -9.92527 -9.91999 -9.90187 -9.89105 -0.98286 -0.96132 -0.94888 -0.89224 -0.85521 -0.82967 -0.74802 -0.71514 -0.67459 -0.67041 -0.64955 -0.63717 -0.58953 -0.58111 -0.54706 -0.52672 -0.51999 -0.48453 -0.45958 -0.45615 -0.43445 -0.42725 -0.41823 -0.40469 -0.40339 -0.40254 -0.38323 -0.37709 -0.37347 -0.36817 -0.36283 -0.35825 -0.35046 -0.34259 -0.34049 -0.33657 -0.31923 -0.30764 -0.29656 -0.27901 -0.24471 -0.24467 -0.23450 -0.22908 -0.21133 -0.19359 -0.06959 -0.02526 -0.00809 0.06312 0.06734 0.07013 0.07507 0.07576 0.09040 0.09502 0.10510 0.10867 0.11674 0.12616 0.12842 0.13792 0.14410 0.15060 0.16304 0.16701 0.17142 0.17229 0.17802 0.17816 0.18265 0.18291 0.18871 0.20159 0.20563 0.21047 0.21643 0.22505 0.23287 0.23358 0.24140 0.24368 0.25662 0.26368 0.27285 0.27297 0.28054 0.28740 0.29489 0.30083 0.30177 0.31403 0.32445 0.32940 0.33203 0.35288 0.35374 0.36374 0.36866 0.37061 0.39085 0.39648 0.40198 0.40810 0.42654 0.43368 0.45644 0.47152 0.47310 0.48395 0.49061 0.49667 0.51415 0.51965 0.53750 0.55453 0.59916 0.60773 0.62098 0.62629 0.64504 0.67353 0.69888 0.71907 0.76648 0.77312 0.78086 0.78629 0.81988 0.82447 0.84269 0.86493 0.87340 0.88258 0.88765 0.89961 0.92163 0.94154 0.95058 0.98999 0.99365 1.00876 1.02766 1.05495 1.05891 1.05936 1.07078 1.07775 1.08813 1.10675 1.11216 1.11952 1.13193 1.14150 1.16239 1.17314 1.20568 1.22326 1.24803 1.27442 1.28557 1.40820 1.42915 1.45407 1.49900 1.54827 1.68152 1.72273 22.35544 22.40070 22.46531 22.52816 22.55526 22.55852 22.56745 22.60075 22.63581 22.66064 22.70785 31.47252 31.49321 31.50738 31.57735 41.55484 41.56670 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 27 28 29 30 31 32 33 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.279171 -0.270185 -0.181634 -0.165946 -0.096742 -0.222648 0.105947 0.230508 0.080406 -0.475173 0.144145 -0.346228 0.196125 -0.627697 -0.616287 -0.602588 -0.694342 0.224659 0.224695 0.220755 0.220745 0.237974 0.262667 0.262577 0.270913 0.245370 0.245371 0.267550 0.249323 0.249335 0.206482 0.206472 0.226623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N N C C C C C C C C C C C -0.279171 -0.270185 -0.181634 -0.165946 -0.096742 -0.222648 0.105947 0.230508 0.080406 -0.025819 0.144145 0.095272 0.196125 0.135521 0.145366 0.163620 -0.054766 0.00000 1.89014786e+00 4.62967191e-01 3.57381017e-05 2.13517147e+02 9.26837063e-01 1.68618570e+02 2.80087546e-03 1.92489442e-03 8.75743882e+01 -112.2714 -5.5225 -0.0003 0.0004 0.0007 5.0964 5.9080 42.6476 65.3468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -112.2631 42.2651 65.2670 75.8670 87.1308 91.3720 101.0951 126.7480 130.6468 136.6075 208.2770 230.1323 234.7480 235.9586 265.9357 282.1175 311.3471 316.4784 353.3206 380.5232 386.2249 417.9144 447.7228 491.6894 557.0059 625.1414 626.4148 672.7665 704.1016 719.2134 742.9004 743.8969 758.9081 806.7413 872.3917 903.6910 946.9580 959.0710 1023.6814 1050.9785 1055.0394 1092.1799 1103.1845 1124.7352 1129.8460 1131.9859 1142.8122 1190.7310 1210.3141 1225.7607 1227.4624 1259.4448 1282.7445 1289.4629 1297.7153 1341.4847 1358.3821 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