Gaussian 09 GINC-KIMIK2078 CBGUSER 000258181 EM64L-G09RevD.01 22-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 130.08370000000002 0 1 AuxInfo=1/0/N:8,5,10,7,6,9,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,9.2/rA:17ON2NN1CC3C3CC3C2HHHHHHH/rB:s1;;;;s2s5;s6;s5;s1s3s7;s4s7;s5;s5;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17910.inp" -scrdir="/scratch/" chk=000258181.chk nprocshared=4 mem=3GB #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 000258181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 5 5 5 6 7 7 8 8 8 2 9 6 9 16 17 10 6 8 11 12 7 9 10 13 14 15 1.4061 1.4026 1.3366 1.3647 1.0112 1.0104 1.1588 1.4903 1.5263 1.1134 1.1138 1.4597 1.3983 1.4007 1.0976 1.0968 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 9 9 16 6 6 6 8 8 11 2 2 5 6 6 9 5 5 5 13 13 14 1 1 3 1 2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 6 16 17 17 8 11 12 11 12 12 5 7 7 9 10 10 13 14 15 14 15 15 3 7 7 107.5022 108.9112 119.2835 119.5558 116.8671 111.1313 109.1945 110.3319 110.2108 109.9712 105.8662 123.9915 109.67 126.3374 104.6458 126.9007 128.4508 111.6159 110.9824 111.7711 107.4987 107.3799 107.3659 116.1116 109.2675 134.5359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 4 4 10 10 7 7 8 8 -1 -2 180.0789 estimate D2E/DX2|estimate D2E/DX2 179.9338 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 9 2 2 1 1 16 16 17 17 8 8 11 11 12 12 6 6 6 11 11 11 12 12 12 2 2 5 5 6 6 10 10 1 1 1 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 2 9 9 6 6 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 6 3 7 5 7 1 7 1 7 2 7 2 7 2 7 13 14 15 13 14 15 13 14 15 9 10 9 10 1 3 1 3 0.2653 176.5989 -0.5398 179.7285 0.0986 168.2845 -15.5059 12.2703 -171.5201 111.4214 -69.0113 -126.7936 52.7737 -10.8354 168.732 -59.7331 -179.625 60.5475 179.0761 59.1842 -60.6433 62.7325 -57.1594 -176.9869 -0.42 -179.8641 179.961 0.5169 0.5783 -175.8165 -179.9893 3.6159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2667 LenP2D= 9772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.30D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00717 0.01317 0.01513 0.01644 0.01817 0.02039 0.02071 0.04218 0.04535 0.05444 0.05527 0.05680 0.07225 0.09201 0.09404 0.12818 0.15378 0.15637 0.15988 0.16013 0.16047 0.17217 0.22013 0.23109 0.25303 0.25644 0.28216 0.29930 0.32245 0.32282 0.33360 0.33886 0.34014 0.34139 0.35262 0.38758 0.42808 0.45705 0.45833 0.46443 0.49153 0.53226 0.56508 1.10272 RFO step: Lambda=-1.99500450D-07. 1 2 3 0.00138642 0.00000105 0.00000000 0.00000087 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.85889 2.61384 2.54831 2.57419 1.92242 1.92261 2.26766 2.84879 2.93132 2.09109 2.08668 2.74013 2.66003 2.67470 2.08612 2.08676 2.08650 1.88500 1.81694 2.09702 2.09733 2.08882 1.96254 1.89912 1.89164 1.91174 1.92085 1.87576 2.08790 1.97018 2.22500 1.83452 2.24443 2.20416 1.93380 1.91926 1.94529 1.88932 1.89068 1.88382 2.05828 1.91814 2.30677 3.14803 3.14374 -0.00169 -3.13813 0.00198 -3.12639 0.00081 -3.14058 0.00290 0.00497 -3.13473 1.93644 -1.18844 -2.22567 0.93263 -0.19094 2.96736 -1.04919 -3.13714 1.05762 3.12013 1.03218 -1.05624 1.06151 -1.02644 -3.11486 0.00033 3.12896 3.12616 -0.02840 -0.00146 3.13836 -3.13048 0.00934 0.00000 -0.00010 -0.00003 0.00001 -0.00002 -0.00003 -0.00007 0.00005 -0.00001 0.00002 0.00001 -0.00001 0.00009 -0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00007 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00004 0.00007 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00008 0.00004 -0.00002 0.00008 0.00000 0.00001 -0.00011 0.00001 0.00010 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00005 -0.00003 -0.00004 -0.00006 0.00008 0.00007 -0.00002 -0.00005 -0.00003 0.00007 0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00007 0.00009 0.00006 -0.00004 -0.00002 0.00000 0.00008 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 -0.00001 0.00006 0.00020 -0.00039 -0.00063 0.00022 0.00016 0.00050 0.00087 -0.00021 -0.00014 -0.00040 -0.00032 -0.00028 -0.00070 -0.00028 -0.00070 -0.00026 -0.00068 0.00000 -0.00002 -0.00004 -0.00005 -0.00007 -0.00009 0.00003 0.00001 -0.00002 -0.00080 -0.00037 -0.00040 0.00003 0.00034 0.00028 -0.00008 -0.00014 0.00006 -0.00041 -0.00008 -0.00011 -0.00004 -0.00008 0.00001 0.00012 -0.00026 0.00004 0.00003 0.00000 0.00012 -0.00012 0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00028 0.00024 0.00004 0.00024 -0.00023 -0.00007 0.00015 0.00007 -0.00019 0.00015 0.00000 -0.00014 -0.00010 0.00019 -0.00008 0.00009 0.00004 0.00013 -0.00010 -0.00009 -0.00009 0.00033 0.00009 -0.00042 0.00013 0.00042 -0.00024 0.00018 -0.00004 -0.00008 0.00042 0.00157 0.00184 0.00072 0.00100 0.00312 0.00253 0.00331 0.00272 0.00292 0.00233 0.00002 0.00006 0.00007 0.00005 0.00009 0.00009 0.00015 0.00019 0.00019 -0.00046 -0.00025 0.00010 0.00030 0.00028 0.00003 0.00008 -0.00018 0.00014 -0.00037 -0.00009 -0.00003 -0.00004 -0.00007 -0.00010 0.00013 -0.00016 0.00005 0.00003 0.00001 0.00016 -0.00015 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 -0.00021 0.00022 -0.00001 0.00021 -0.00016 -0.00002 0.00013 0.00005 -0.00022 0.00014 -0.00008 -0.00005 -0.00004 0.00015 -0.00010 0.00010 0.00012 0.00012 -0.00013 -0.00012 -0.00012 0.00028 0.00008 -0.00036 0.00033 0.00003 -0.00087 0.00039 0.00012 0.00042 0.00130 0.00135 0.00170 0.00033 0.00067 0.00285 0.00183 0.00303 0.00202 0.00267 0.00165 0.00003 0.00005 0.00003 0.00001 0.00002 0.00001 0.00018 0.00019 0.00018 -0.00126 -0.00062 -0.00030 0.00034 0.00063 0.00030 0.00000 -0.00032 2.85903 2.61347 2.54822 2.57416 1.92238 1.92254 2.26756 2.84891 2.93116 2.09114 2.08672 2.74014 2.66019 2.67455 2.08611 2.08675 2.08647 1.88496 1.81701 2.09682 2.09756 2.08881 1.96275 1.89896 1.89162 1.91187 1.92089 1.87554 2.08804 1.97011 2.22495 1.83449 2.24457 2.20405 1.93389 1.91939 1.94541 1.88920 1.89057 1.88370 2.05856 1.91822 2.30641 3.14836 3.14377 -0.00256 -3.13774 0.00210 -3.12597 0.00211 -3.13923 0.00459 0.00530 -3.13406 1.93928 -1.18661 -2.22264 0.93465 -0.18828 2.96901 -1.04916 -3.13710 1.05765 3.12014 1.03220 -1.05623 1.06169 -1.02625 -3.11468 -0.00093 3.12834 3.12585 -0.02806 -0.00083 3.13866 -3.13048 0.00902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000031 0.003993 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.162881e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 4 5 5 5 5 6 7 7 8 8 8 2 9 6 9 16 17 10 6 8 11 12 7 9 10 13 14 15 1.5129 1.3832 1.3485 1.3622 1.0173 1.0174 1.2 1.5075 1.5512 1.1066 1.1042 1.45 1.4076 1.4154 1.1039 1.1043 1.1041 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 1 9 9 16 6 6 6 8 8 11 2 2 5 6 6 9 5 5 5 13 13 14 1 1 3 1 2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 6 16 17 17 8 11 12 11 12 12 5 7 7 9 10 10 13 14 15 14 15 15 3 7 7 108.0024 104.103 120.1506 120.1683 119.6806 112.4453 108.8116 108.3828 109.5347 110.0565 107.4734 119.6278 112.8831 127.4831 105.1103 128.5962 126.2889 110.7983 109.9657 111.4569 108.2503 108.3282 107.9349 117.9306 109.901 132.1683 -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 = -0.0001|-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 A27 4 10 7 8 -1 180.3689 -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 9 2 2 1 1 16 16 17 17 8 8 11 11 12 12 6 6 6 11 11 11 12 12 12 2 2 5 5 6 6 10 1 1 1 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 2 9 9 6 6 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 6 3 7 5 7 1 7 1 7 2 7 2 7 2 7 13 14 15 13 14 15 13 14 15 9 10 9 10 1 3 1 -0.0971 -179.8015 0.1132 -179.129 0.0463 -179.9421 0.166 0.2849 -179.6069 110.9498 -68.0927 -127.5216 53.4359 -10.9401 170.0174 -60.1143 -179.7452 60.5974 178.7704 59.1395 -60.5179 60.8202 -58.8107 -178.4681 0.019 179.2762 179.1155 -1.6272 -0.0836 179.8148 -179.3634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,5,10,7,6,9,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,9.2/rA:17ON2NN1CC3C3CC3C2HHHHHHH/rB:s1;;;;s2s5;s6;s5;s1s3s7;s4s7;s5;s5;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.406074 0.000000 2.348281 3.530762 0.000000 4.795731 4.775377 4.080035 0.000000 3.671013 2.496912 5.049175 3.971389 0.000000 2.231963 1.336573 3.619862 3.629092 1.490285 0.000000 2.284039 2.287008 2.548350 2.559506 2.632384 1.459656 0.000000 4.533355 3.489865 5.638785 4.017338 1.526342 2.488121 3.263720 0.000000 1.402606 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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 1 O 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13257 0.85899 0.97732 0.89441 1.00798 1.11445 1.24877 0.23095 0.29385 0.43658 1.16020 0.82974 0.93125 0.81085 0.71659 1.10554 0.95233 0.02237 0.22610 0.28489 1.15901 0.83138 0.82024 0.72865 0.95527 1.00987 1.20376 0.17595 0.21431 0.51084 1.16033 0.82968 0.94310 0.75279 0.80080 1.08487 0.86123 0.19712 0.15644 0.22197 1.17421 0.81428 0.72322 0.65316 0.85434 0.93902 0.90157 0.09905 0.18083 0.10812 1.17445 0.81387 0.78023 0.33391 0.93196 0.84260 0.78665 -0.12025 0.05650 0.21222 1.17405 0.81418 0.73408 0.38176 0.88956 0.88099 0.94587 -0.06542 0.03452 0.26117 1.17421 0.81437 0.72616 0.68420 0.91950 0.92992 0.87414 0.20783 0.21997 0.13667 1.17445 0.81401 0.78435 0.25411 0.88996 0.79567 0.82778 0.01037 0.06925 0.15343 1.17449 0.81356 0.77930 0.26482 0.81034 0.96300 0.81346 0.26301 0.15128 0.20299 0.50611 0.26765 0.50543 0.25694 0.51237 0.25416 0.51345 0.25780 0.51287 0.24466 0.49004 0.16200 0.48923 0.16662 2.4773 0.7362 0.0248 2.5845 -37.5852 -77.5332 -59.4918 2.1476 -1.2360 -2.7445 20.6182 -19.3298 -1.2884 2.1476 -1.2360 -2.7445 63.6007 19.4358 8.8823 10.6053 2.6620 0.7727 1.8053 -2.4852 2.7372 0.9646 -812.3215 -904.1512 -138.6938 -12.5032 -11.5375 -19.8511 -70.8494 13.6925 -47.2781 -272.4478 -205.8125 -143.6250 -13.0342 2.4273 -14.1698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,5,10,7,6,9,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,9.2/rA:17ON2NN1CC3C3CC3C2HHHHHHH/rB:s1;;;;s2s5;s6;s5;s1s3s7;s4s7;s5;s5;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.512860 0.000000 2.352424 3.629873 0.000000 4.831861 4.880094 4.017980 0.000000 3.711932 2.470029 5.065718 4.093143 0.000000 2.258633 1.348508 3.618860 3.700322 1.507513 0.000000 2.284762 2.332747 2.532085 2.615371 2.652455 1.450015 0.000000 4.605789 3.504892 5.704387 4.179004 1.551188 2.542520 3.322877 0.000000 1.383185 2.344225 1.362201 3.627829 3.742360 2.268942 1.407630 4.479979 0.000000 3.652133 3.698663 3.162538 1.199995 3.251749 2.581954 1.415391 3.576459 2.518555 0.000000 4.314017 3.220668 5.380119 3.812591 1.106556 2.138428 2.920535 2.185991 4.139072 3.171454 0.000000 3.994622 2.534285 5.726793 5.177001 1.104225 2.131159 3.506315 2.190966 4.367198 4.291774 1.782569 0.000000 4.502183 3.436922 5.763357 4.841101 2.200207 2.813796 3.653861 1.103927 4.563988 4.133187 3.107299 2.547184 0.000000 5.620023 4.406866 6.770765 4.890290 2.189832 3.489962 4.330671 1.104265 5.534736 4.451042 2.517211 2.521914 1.789296 0.000000 4.796153 3.979174 5.424838 3.341444 2.208689 2.827654 3.102367 1.104129 4.353058 2.955804 2.548477 3.115987 1.790064 1.785890 0.000000 3.282222 4.413508 1.017299 3.557157 5.472639 4.139247 2.822869 5.988863 2.069435 2.971487 5.657989 6.263524 6.145296 7.028335 5.531229 0.000000 2.544532 4.012402 1.017400 5.033415 5.795079 4.299522 3.411909 6.484064 2.069697 4.169063 6.180660 6.334088 6.437447 7.561385 6.292899 1.759259 0.000000 1.7231175 1.2233126 0.7582836 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2658 LenP2D= 9721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.35D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -471.479679581451 -471.464663256111 0.015016325340 -471.597762996850 -0.133099740739 -471.601768595647 -0.004005598798 -471.647695017791 -0.045926422144 -471.650716522861 -0.003021505070 -471.651269964940 -0.000553442078 -471.651294642915 -0.000024677975 -471.651303974729 -0.000009331815 -471.651304820517 -0.000000845787 -471.651359415930 -0.000054595413 -471.651359443746 -0.000000027816 -471.651359467481 -0.000000023735 -471.651359484414 -0.000000016933 -471.651359489043 -0.000000004629 -471.651359489211 -0.000000000168 -471.651359489227 -0.000000000016 -471.651359489234 -0.000000000007 -471.651359489 18 4.698498276582e+02 -2.082214373960e+03 6.496050835736e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505932. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.74654297e-01 2.89649068e-01 9.77645783e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.025937039 -0.013408415 -0.007925741 -0.047225562 0.023676742 0.013191806 -0.001300560 -0.005359201 0.005487473 -0.003637932 -0.088927205 -0.011111083 -0.007221975 0.005963255 0.013824546 0.017880164 -0.006059858 0.001065745 -0.002989716 0.010948466 0.000911581 -0.005316231 -0.004871792 -0.008617110 0.008646931 0.002154132 -0.004487209 0.006856038 0.076016295 0.009325958 0.001068348 0.001787697 -0.003468252 0.005466803 -0.002233827 -0.002857918 0.000469424 0.004176027 -0.002003484 -0.004681397 -0.001466306 0.001556886 0.001806726 -0.003377327 -0.001089377 0.001188921 -0.006859708 -0.002912031 0.003052976 0.007841026 -0.000891789 0.088927205 0.019373381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -471.661829877848 -471.661841231109 -0.000011353260 -471.661841092438 0.000000138671 -471.661841343753 -0.000000251315 -471.661841397972 -0.000000054219 -471.661841404682 -0.000000006710 -471.661841405351 -0.000000000668 -471.661841405417 -0.000000000066 -471.661841405419 -0.000000000002 -471.661841405423 -0.000000000005 -471.661841405 10 4.694174543860e+02 -2.070835459317e+03 6.442432906114e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505103. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 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 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 -18.855611 -14.063950 -14.058820 -14.020730 -10.042761 -9.967002 -9.959647 -9.954162 -9.922751 -9.896811 -1.049013 -0.891434 -0.843140 -0.821931 -0.741217 -0.707065 -0.609520 -0.594596 -0.560300 -0.542056 -0.490998 -0.478885 -0.435169 -0.413140 -0.394508 -0.370995 -0.351223 -0.334900 -0.324592 -0.319213 -0.314004 -0.309987 -0.306296 -0.271718 -0.262768 -0.213625 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1.484786 1.864529 1.580862 2.033299 1.838127 1.689293 2.132332 1.857749 2.155428 2.595653 1.501736 1.687340 1.652729 1.404526 1.209283 1.510863 1.691709 0.998548 1.504166 1.542627 1.318951 1.332310 1.382251 1.299469 1.520041 1.508568 1.404410 1.483384 1.534271 1.517456 1.420964 1.415318 1.570741 2.036845 2.279212 2.303521 1.894945 1.382809 2.616370 1.931403 2.304942 2.169670 2.039404 2.454722 2.346388 1.813135 1.882604 2.056253 2.183813 1.996740 2.164489 2.098151 2.169893 2.569946 2.685499 2.760617 3.997096 3.039259 3.121658 2.730279 3.172425 2.735005 3.126355 3.044677 2.651184 2.637996 2.699787 2.696934 2.790882 2.840603 3.968666 3.490111 4.036755 5.224191 57.413363 57.411036 57.406281 57.401364 57.388150 57.387437 80.072002 80.064096 80.058771 105.843511 4.694174543860D+02 PT577.300S 2018-02-22T09:41:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.195871 -0.039870 -0.609273 -0.008342 -0.447803 0.187854 -0.050764 -0.686974 0.226618 -0.236249 0.226238 0.237626 0.233472 0.228747 0.242479 0.347964 0.344147 0.00000 -9.96700 -9.95965 -9.95416 -9.92275 -9.89681 -1.04901 -0.89143 -0.84314 -0.82193 -0.74122 -0.70706 -0.60952 -0.59460 -0.56030 -0.54206 -0.49100 -0.47888 -0.43517 -0.41314 -0.39451 -0.37100 -0.35122 -0.33490 -0.32459 -0.31921 -0.31400 -0.30999 -0.30630 -0.27172 -0.26277 -0.21362 -0.05970 -0.04646 -0.04361 -0.01355 0.03424 0.06300 0.07735 0.09674 0.10647 0.12097 0.13193 0.15073 0.15560 0.16232 0.17370 0.19046 0.19698 0.22064 0.24528 0.24667 0.25685 0.27624 0.28320 0.29675 0.30335 0.31299 0.35070 0.36291 0.37060 0.37751 0.38927 0.40550 0.41841 0.43241 0.44547 0.46640 0.47967 0.48552 0.50041 0.51722 0.56731 0.58335 0.60227 0.64160 0.64556 0.68555 0.71487 0.72790 0.77904 0.84437 0.85363 0.87887 0.90242 0.92420 0.96580 1.00973 1.02649 1.04602 1.08121 1.10132 1.10656 1.11249 1.14915 1.28501 1.35239 1.37522 1.40421 1.68817 22.29500 22.51256 22.57564 22.62103 22.64163 22.69346 31.43271 31.47057 31.48970 41.46763 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 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 -18.85561 -14.06395 -14.05882 -14.02073 -10.04276 -9.96700 -9.95965 -9.95416 -9.92275 -9.89681 -1.04901 -0.89143 -0.84314 -0.82193 -0.74122 -0.70706 -0.60952 -0.59460 -0.56030 -0.54206 -0.49100 -0.47888 -0.43517 -0.41314 -0.39451 -0.37100 -0.35122 -0.33490 -0.32459 -0.31921 -0.31400 -0.30999 -0.30630 -0.27172 -0.26277 -0.21362 -0.05970 -0.04646 -0.04361 -0.01355 0.03424 0.06300 0.07735 0.09674 0.10647 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0.28771 -0.27331 1.51117 -0.13206 0.14280 -0.33479 0.53014 0.23832 0.03193 0.01338 0.04605 -0.02287 -0.13648 -0.06491 0.07439 0.70743 -0.01694 -0.43686 -0.02286 0.04193 0.00773 0.00657 0.00488 -0.01049 0.00416 -0.00704 -0.00050 -0.03882 1 O 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13262 0.85899 0.97838 0.90281 1.00318 1.10303 1.23985 0.27680 0.28598 0.44236 1.16048 0.82947 0.95017 0.86099 0.65155 1.07543 0.95954 0.05287 0.21415 0.30018 1.15899 0.83143 0.81570 0.72849 0.95981 1.00923 1.20179 0.18400 0.23575 0.50394 1.16043 0.82964 0.95020 0.77478 0.78745 1.05488 0.86178 0.21260 0.16407 0.24046 1.17423 0.81427 0.72404 0.65898 0.84408 0.94171 0.89859 0.09919 0.17740 0.11593 1.17447 0.81386 0.78113 0.35176 0.92981 0.84996 0.77093 -0.10355 0.02286 0.21124 1.17407 0.81419 0.73389 0.38867 0.88392 0.87176 0.95172 -0.07000 0.01297 0.26741 1.17425 0.81439 0.72542 0.69296 0.91179 0.92560 0.86674 0.20415 0.21834 0.14040 1.17445 0.81403 0.78613 0.23261 0.88877 0.80891 0.81339 0.00077 0.05805 0.15520 1.17455 0.81362 0.78129 0.31280 0.79390 0.94890 0.79762 0.27142 0.13731 0.21135 0.50851 0.26316 0.50945 0.25287 0.50983 0.25994 0.51038 0.26330 0.51014 0.25092 0.48417 0.15538 0.48385 0.16525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.223998 -0.054827 -0.629122 -0.036293 -0.448429 0.197519 -0.028590 -0.674037 0.267691 -0.242773 0.228326 0.237680 0.230232 0.226324 0.238945 0.360448 0.350905 0.00000 8.75400790e-01 3.15085853e-01 -2.04075580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2250 0.8009 -0.5187 2.4210 -37.6286 -78.0452 -59.2800 2.6919 -3.0591 -2.8547 20.6893 -19.7273 -0.9621 2.6919 -3.0591 -2.8547 60.2676 19.8524 5.4829 7.0146 3.6140 -5.8872 2.8303 -2.2467 1.4977 0.2482 -839.3827 -925.3433 -138.4578 1.3891 -34.1127 -3.3095 -73.2913 6.8046 -50.5831 -280.3606 -205.8436 -146.9596 -15.9860 0.4367 -9.9990 0 -471.6618414 4.998E-9 5.401E-5 15.3820146,-14.6667331,-0.7152814,2.0013622,-2.2743656,-2.1224181 C01 [X(C6H7N3O1)] 0.8754008 0.3150859 -0.2040756 @ 0.000019339 -0.000056585 -0.000085678 0.000081936 -0.000100084 0.000149464 0.000036137 -0.000003343 0.000018302 0.000011494 0.000072668 0.000014601 -0.000034186 -0.000024318 -0.000098068 -0.000044269 0.000055138 -0.000107926 -0.000038168 -0.000109288 0.000105002 0.000008753 -0.000006344 0.000037742 0.000016738 0.000175595 -0.000028200 -0.000010335 -0.000007881 -0.000015987 0.000003836 0.000010278 0.000036364 -0.000009950 0.000006999 0.000000891 -0.000006055 -0.000019294 0.000004146 0.000007383 0.000001996 -0.000020170 -0.000020895 0.000021238 -0.000003949 -0.000017015 0.000013589 -0.000016091 -0.000004744 -0.000030362 0.000009556 130.08370000000002 AuxInfo=1/0/N:8,5,10,7,6,9,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,9.2/rA:17ON2NN1CC3C3CC3C2HHHHHHH/rB:s1;;;;s2s5;s6;s5;s1s3s7;s4s7;s5;s5;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000258181 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:8,5,10,7,6,9,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,9.2/rA:17ON2NN1CC3C3CC3C2HHHHHHH/rB:s1;;;;s2s5;s6;s5;s1s3s7;s4s7;s5;s5;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31414.inp" -scrdir="/scratch/" chk=000258181-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 000258181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000189 0.000059 0.049545 0.017389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.775832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.5128574477 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,5,10,7,6,9,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,9.2/rA:17ON2NN1CC3C3CC3C2HHHHHHH/rB:s1;;;;s2s5;s6;s5;s1s3s7;s4s7;s5;s5;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.512859 0.000000 2.352424 3.629874 0.000000 4.831861 4.880094 4.017980 0.000000 3.711932 2.470029 5.065719 4.093143 0.000000 2.258634 1.348509 3.618861 3.700321 1.507512 0.000000 2.284762 2.332747 2.532085 2.615371 2.652455 1.450015 0.000000 4.605789 3.504891 5.704387 4.179004 1.551188 2.542519 3.322877 0.000000 1.383186 2.344225 1.362201 3.627829 3.742360 2.268942 1.407629 4.479978 0.000000 3.652134 3.698664 3.162539 1.199994 3.251750 2.581954 1.415391 3.576460 2.518555 0.000000 4.314017 3.220668 5.380120 3.812591 1.106556 2.138428 2.920535 2.185991 4.139072 3.171455 0.000000 3.994622 2.534285 5.726794 5.177001 1.104224 2.131160 3.506315 2.190966 4.367198 4.291774 1.782569 0.000000 4.502182 3.436922 5.763357 4.841100 2.200207 2.813795 3.653861 1.103926 4.563988 4.133187 3.107299 2.547184 0.000000 5.620023 4.406866 6.770765 4.890290 2.189832 3.489961 4.330672 1.104266 5.534736 4.451043 2.517211 2.521914 1.789296 0.000000 4.796153 3.979174 5.424839 3.341444 2.208690 2.827654 3.102368 1.104129 4.353058 2.955805 2.548478 3.115988 1.790065 1.785890 0.000000 3.282222 4.413508 1.017299 3.557157 5.472639 4.139247 2.822869 5.988863 2.069435 2.971487 5.657989 6.263525 6.145296 7.028335 5.531229 0.000000 2.544532 4.012402 1.017400 5.033415 5.795080 4.299522 3.411908 6.484064 2.069697 4.169063 6.180660 6.334088 6.437447 7.561385 6.292900 1.759259 0.000000 C6H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,5,10,7,6,9,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,9.2/rA:17ON2NN1CC3C3CC3C2HHHHHHH/rB:s1;;;;s2s5;s6;s5;s1s3s7;s4s7;s5;s5;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;; 1.7231175 1.2233125 0.7582836 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= 2775 NPrTT= 14427 LenC2= 2658 LenP2D= 9721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.35D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -471.502454914995 -471.480425955120 0.022028959875 -471.598708840752 -0.118282885633 -471.594071407379 0.004637433373 -471.651117432487 -0.057046025108 -471.660498573815 -0.009381141327 -471.661756244852 -0.001257671037 -471.661797321039 -0.000041076187 -471.661808255820 -0.000010934781 -471.661809194235 -0.000000938414 -471.661843656902 -0.000034462668 -471.661843598350 0.000000058552 -471.661843724387 -0.000000126038 -471.661843740704 -0.000000016317 -471.661843749241 -0.000000008537 -471.661843749905 -0.000000000663 -471.661843749916 -0.000000000012 -471.661843749931 -0.000000000014 -471.661843749925 0.000000000005 -471.661843750 19 4.694174874476e+02 -2.070835533747e+03 6.442433451013e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22505291. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22498108. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 2.41D+02 1.02D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 1.66D+02 2.50D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 1.06D+00 1.80D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 5.38D-04 4.33D-03. 36 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 7.27D-08 3.69D-05. 5 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 8.65D-12 3.27D-07. 1 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 1.48D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 246 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.291 -2.576 103.206 5.240 -0.310 48.800 181.952 -18.692 245.373 16.705 -3.219 73.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT405S 2018-02-22T09:43:02.000+01:00 -18.85561 -14.06395 -14.05882 -14.02073 -10.04276 -9.96700 -9.95964 -9.95416 -9.92275 -9.89681 -1.04901 -0.89143 -0.84314 -0.82193 -0.74122 -0.70707 -0.60952 -0.59459 -0.56030 -0.54205 -0.49100 -0.47888 -0.43517 -0.41314 -0.39451 -0.37100 -0.35122 -0.33490 -0.32459 -0.31921 -0.31400 -0.30999 -0.30630 -0.27172 -0.26277 -0.21362 -0.05970 -0.04646 -0.04361 -0.01355 0.03424 0.06300 0.07735 0.09675 0.10647 0.12097 0.13193 0.15073 0.15560 0.16232 0.17370 0.19046 0.19698 0.22066 0.24530 0.24667 0.25687 0.27625 0.28321 0.29676 0.30338 0.31300 0.35073 0.36291 0.37061 0.37753 0.38926 0.40551 0.41842 0.43242 0.44547 0.46641 0.47968 0.48551 0.50039 0.51719 0.56733 0.58336 0.60228 0.64157 0.64555 0.68555 0.71488 0.72791 0.77904 0.84438 0.85363 0.87887 0.90242 0.92420 0.96580 1.00973 1.02651 1.04602 1.08121 1.10132 1.10653 1.11252 1.14914 1.28502 1.35239 1.37525 1.40423 1.68817 22.29500 22.51256 22.57564 22.62104 22.64163 22.69347 31.43271 31.47057 31.48970 41.46763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.224001 -0.054825 -0.629135 -0.036300 -0.448458 0.197496 -0.028521 -0.674018 0.267712 -0.242806 0.228331 0.237685 0.230231 0.226317 0.238940 0.360449 0.350902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C -0.224001 -0.054825 0.082216 -0.036300 0.017558 0.197496 -0.028521 0.021471 0.267712 -0.242806 0.00000 9.15727255e-01 -1.30792976e-01 2.26838789e-01 1.04291324e+02 -2.57630780e+00 1.03206221e+02 5.23976967e+00 -3.09914494e-01 4.87998429e+01 -12.5265 -5.8853 -3.9751 -0.0008 -0.0003 0.0003 52.4427 102.6580 118.6062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.3121 102.6497 118.5997 167.8809 195.4177 248.8078 281.1131 375.4323 383.7174 400.9200 481.4718 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