Gaussian 09 GINC-KIMIK2035 CBGUSER 000250810 EM64L-G09RevD.01 10-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 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,7,9,5,8,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s7;s3s5;s2s4s5;s1;s6;s7;s9;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5473.inp" -scrdir="/scratch/" chk=000250810.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 000250810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 9 11 11 11 8 11 10 8 9 10 18 19 6 9 10 7 12 8 13 14 15 16 17 1.3554 1.4611 1.2231 1.3681 1.3583 1.3963 1.0006 1.0094 1.4169 1.4036 1.4849 1.384 1.0979 1.4178 1.0873 1.0976 1.0945 1.0958 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 18 6 6 9 5 5 7 6 6 8 1 1 3 3 3 5 2 2 4 1 1 1 15 15 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 18 19 19 9 10 10 7 12 12 8 13 13 3 7 7 5 14 14 4 5 5 15 16 17 16 17 17 117.7141 117.1625 124.4467 118.9823 116.5698 118.5179 116.7747 124.7074 120.1904 118.7573 121.0523 117.1818 122.6787 120.1395 119.9937 115.9057 124.1006 122.8469 114.9314 122.2217 118.5252 123.1106 118.3642 109.8543 101.3361 109.854 112.213 110.9592 112.2123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 9 9 8 8 18 18 19 19 9 9 10 10 6 6 10 10 6 6 9 9 5 5 12 12 6 6 13 13 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 11 11 11 8 8 9 9 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 3 7 15 16 17 1 7 5 14 2 5 2 5 7 12 7 12 3 14 3 14 2 4 2 4 8 13 8 13 1 3 1 3 0.0069 -179.9876 -61.1685 179.9938 61.157 179.9926 -0.0134 -0.0177 179.9601 -179.6889 0.3061 -0.0851 179.9099 -0.0447 179.9481 -179.9883 0.0045 0.0464 -179.9298 179.9852 0.009 0.5776 -179.4172 -179.3622 0.6431 0.0162 -179.9954 -179.9764 0.012 -179.9919 0.0138 0.0193 -179.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3188 LenP2D= 11422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.27D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.00963 0.01352 0.01643 0.01740 0.01741 0.01928 0.01984 0.02055 0.02079 0.02095 0.02134 0.02184 0.02282 0.10091 0.10634 0.15211 0.16000 0.16000 0.16000 0.16000 0.16032 0.16145 0.16836 0.21692 0.22407 0.23589 0.24684 0.25000 0.25036 0.25899 0.27785 0.33901 0.33963 0.34066 0.34178 0.34301 0.34572 0.35140 0.38871 0.39932 0.42062 0.43574 0.44544 0.46188 0.47308 0.47639 0.50320 0.53315 0.54252 0.81708 RFO step: Lambda=-1.77743127D-06. 1 2 3 0.00171812 0.00000130 0.00000000 0.00000092 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.61162 2.79503 2.40181 2.56595 2.57733 2.61947 1.92207 1.92643 2.69568 2.67218 2.84250 2.64322 2.06820 2.68967 2.06438 2.07415 2.08446 2.07789 2.08445 2.04363 2.05303 2.15753 2.04757 2.07806 2.04615 2.05181 2.18523 2.09745 2.05996 2.12577 2.05461 2.13894 2.08963 2.08579 2.04097 2.15643 2.15870 1.99360 2.13088 2.11135 2.11886 2.05297 1.92983 1.81885 1.92981 1.94194 1.90086 1.94196 0.00003 -3.14134 -1.05339 3.14155 1.05328 3.14096 -0.00087 -0.00023 3.13951 -3.13440 0.00658 0.00155 -3.14065 -0.00126 3.14007 -3.14155 -0.00021 0.00127 -3.13833 3.14145 0.00185 0.01297 -3.12801 -3.12720 0.01500 0.00028 -3.14134 -3.14104 0.00052 -3.14098 0.00085 0.00064 -3.14072 0.00008 -0.00007 0.00004 -0.00051 0.00016 0.00040 -0.00008 -0.00023 -0.00003 -0.00001 -0.00021 0.00008 -0.00003 0.00014 -0.00008 -0.00008 -0.00005 -0.00004 -0.00005 -0.00034 -0.00012 0.00012 0.00003 -0.00015 0.00003 0.00014 -0.00017 -0.00009 -0.00006 0.00015 -0.00008 0.00006 0.00002 -0.00026 0.00004 0.00022 0.00005 -0.00002 -0.00003 -0.00010 -0.00006 0.00016 -0.00005 0.00006 -0.00005 -0.00002 0.00006 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00005 0.00002 0.00000 0.00007 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00005 -0.00001 -0.00004 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00011 0.00034 -0.00111 0.00026 0.00047 -0.00021 -0.00054 -0.00008 -0.00009 -0.00080 0.00012 -0.00009 0.00026 -0.00026 -0.00018 -0.00018 -0.00012 -0.00018 -0.00127 -0.00059 0.00048 0.00022 -0.00069 0.00029 0.00055 -0.00083 -0.00035 -0.00057 0.00092 -0.00033 0.00023 0.00011 -0.00088 0.00000 0.00088 0.00011 0.00004 -0.00014 -0.00043 -0.00043 0.00087 -0.00023 0.00034 -0.00023 -0.00010 0.00030 -0.00010 -0.00005 0.00014 -0.00002 0.00002 0.00005 0.00003 -0.00016 -0.00003 -0.00024 0.00029 0.00090 -0.00019 0.00043 -0.00022 -0.00020 -0.00002 0.00000 0.00021 0.00044 0.00000 0.00023 0.00189 0.00127 0.00210 0.00149 0.00005 0.00002 0.00003 0.00000 -0.00004 0.00015 -0.00001 0.00018 0.00044 -0.00012 0.00029 -0.00109 0.00026 0.00054 -0.00020 -0.00053 -0.00007 -0.00007 -0.00076 0.00014 -0.00009 0.00027 -0.00026 -0.00019 -0.00018 -0.00012 -0.00018 -0.00129 -0.00059 0.00052 0.00021 -0.00073 0.00026 0.00054 -0.00080 -0.00034 -0.00056 0.00090 -0.00033 0.00024 0.00009 -0.00091 0.00004 0.00087 0.00013 0.00002 -0.00014 -0.00042 -0.00040 0.00082 -0.00024 0.00034 -0.00024 -0.00011 0.00032 -0.00010 -0.00005 0.00014 -0.00003 0.00002 0.00006 0.00003 -0.00016 -0.00003 -0.00024 0.00028 0.00090 -0.00019 0.00043 -0.00022 -0.00020 -0.00002 0.00000 0.00021 0.00044 0.00000 0.00023 0.00187 0.00125 0.00209 0.00147 0.00005 0.00002 0.00003 0.00000 -0.00004 0.00015 -0.00002 0.00018 2.61206 2.79491 2.40210 2.56486 2.57760 2.62001 1.92188 1.92590 2.69562 2.67211 2.84174 2.64336 2.06811 2.68995 2.06412 2.07396 2.08428 2.07777 2.08428 2.04234 2.05244 2.15806 2.04778 2.07733 2.04641 2.05235 2.18442 2.09712 2.05940 2.12667 2.05428 2.13918 2.08972 2.08488 2.04101 2.15730 2.15883 1.99362 2.13074 2.11093 2.11846 2.05379 1.92959 1.81919 1.92957 1.94184 1.90119 1.94186 -0.00002 -3.14120 -1.05342 3.14156 1.05334 3.14099 -0.00104 -0.00025 3.13928 -3.13412 0.00748 0.00136 -3.14023 -0.00148 3.13988 -3.14157 -0.00021 0.00149 -3.13789 3.14145 0.00208 0.01485 -3.12676 -3.12511 0.01647 0.00033 -3.14132 -3.14101 0.00052 -3.14102 0.00100 0.00062 -3.14054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000505 0.000113 0.005497 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.636280e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 9 11 11 11 8 11 10 8 9 10 18 19 6 9 10 7 12 8 13 14 15 16 17 1.382 1.4791 1.271 1.3578 1.3639 1.3862 1.0171 1.0194 1.4265 1.4141 1.5042 1.3987 1.0944 1.4233 1.0924 1.0976 1.103 1.0996 1.103 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 8 8 10 10 18 6 6 9 5 5 7 6 6 8 1 1 3 3 3 5 2 2 4 1 1 1 15 15 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 18 19 19 9 10 10 7 12 12 8 13 13 3 7 7 5 14 14 4 5 5 15 16 17 16 17 17 117.0913 117.6297 123.6176 117.3174 119.0642 117.2358 117.5598 125.2043 120.1753 118.027 121.7977 117.7207 122.5521 119.7271 119.5068 116.9391 123.5541 123.6843 114.2251 122.0905 120.9717 121.402 117.6263 110.571 104.2122 110.5701 111.2651 108.9115 111.2664 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 8 8 8 9 9 8 8 18 18 19 19 9 9 10 10 6 6 10 10 6 6 9 9 5 5 12 12 6 6 13 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 8 8 9 9 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 3 7 15 16 17 1 7 5 14 2 5 2 5 7 12 7 12 3 14 3 14 2 4 2 4 8 13 8 13 1 3 1 0.0015 -179.9857 -60.355 179.9973 60.3486 179.9635 -0.0501 -0.013 179.8809 -179.588 0.3772 0.0886 -179.9461 -0.072 179.913 -179.9973 -0.0123 0.0729 -179.8129 179.9918 0.106 0.7434 -179.2217 -179.1753 0.8596 0.0159 -179.9857 -179.9686 0.0298 -179.9649 0.0484 0.0367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,9,5,8,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s7;s3s5;s2s4s5;s1;s6;s7;s9;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.294671 0.000000 2.358547 4.809276 0.000000 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 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0.25346 0.51339 0.24658 0.50459 0.18395 0.49282 0.17232 -1.6658 2.9771 0.0386 3.4116 -60.4999 -57.8760 -65.9467 9.7095 0.1346 0.0145 0.9409 3.5649 -4.5058 9.7095 0.1346 0.0145 -33.5500 -9.1216 0.1698 14.2071 55.5530 0.4508 -0.9861 -3.7783 0.2760 0.0448 -1939.7941 -400.9692 -71.9051 106.0323 1.9386 53.2218 0.2845 0.2442 0.1276 -414.4006 -384.4880 -94.7830 0.2373 0.4985 -9.6402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,9,5,8,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s7;s3s5;s2s4s5;s1;s6;s7;s9;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.386305 0.000000 2.366893 4.872034 0.000000 6.458490 2.313036 4.326944 0.000000 4.159715 2.422852 2.449274 2.473402 0.000000 3.659564 2.832174 2.826475 3.754006 1.426494 0.000000 2.391247 4.230746 2.450710 4.920510 2.448916 1.398734 0.000000 1.382007 5.039729 1.357842 5.099120 2.777958 2.415450 1.423313 0.000000 3.598292 3.729410 1.363866 2.963097 1.414058 2.425027 2.777130 2.328419 0.000000 5.662844 1.270983 3.849091 1.386165 1.504186 2.506590 3.801162 4.281511 2.591245 0.000000 1.479066 7.400169 2.727709 7.054436 5.026357 4.856600 3.738692 2.441182 4.091446 6.502800 0.000000 4.568349 2.459146 3.920478 4.039702 2.167923 1.094444 2.183467 3.428273 3.411844 2.662184 5.856098 0.000000 2.606572 4.915208 3.420736 5.901614 3.456719 2.189562 1.092422 2.182022 3.868196 4.694742 4.080311 2.563233 0.000000 4.437469 4.138021 2.072034 2.707009 2.203035 3.443070 3.872934 3.290924 1.097593 2.879900 4.640921 4.349595 4.962771 0.000000 2.133271 7.425579 2.701287 6.881057 5.038279 5.052794 4.084071 2.748359 3.985992 6.455424 1.103046 6.083514 4.554208 4.391194 0.000000 2.048236 8.340251 3.797865 8.120756 6.013052 5.683870 4.439441 3.306021 5.159819 7.506948 1.099571 6.615355 4.543724 5.739370 1.818117 0.000000 2.133259 7.422551 2.701209 6.886314 5.038841 5.052885 4.083886 2.748299 3.986251 6.456033 1.103045 6.083379 4.553732 4.390555 1.795024 1.818130 0.000000 6.252467 3.244766 3.964667 1.017118 2.690988 4.101860 5.068584 4.958462 2.654390 2.125359 6.643749 4.611625 6.120671 2.050139 6.393067 7.735474 6.403838 0.000000 7.455591 2.514806 5.345971 1.019423 3.394214 4.563691 5.813280 6.087936 3.982163 2.063410 8.073585 4.667219 6.746330 3.681428 7.891608 9.138544 7.896074 1.755323 0.000000 3.2919876 0.5707440 0.4879439 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3184 LenP2D= 11388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.32D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.631339675430 -530.557377915395 0.073961760035 -530.757179509177 -0.199801593782 -530.756380529823 0.000798979354 -530.805205589028 -0.048825059205 -530.832484453300 -0.027278864272 -530.832853961498 -0.000369508198 -530.833054938956 -0.000200977458 -530.833068806585 -0.000013867629 -530.833069911009 -0.000001104424 -530.833123480580 -0.000053569571 -530.833123546201 -0.000000065621 -530.833123580419 -0.000000034219 -530.833123640255 -0.000000059835 -530.833123647919 -0.000000007664 -530.833123648119 -0.000000000200 -530.833123648114 0.000000000005 -530.833123648120 -0.000000000006 -530.833123648 18 5.288378011106e+02 -2.391783898149e+03 7.564556053489e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55371802e-01 1.17126715e+00 1.52020521e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008702663 -0.007240146 0.000034229 0.033907316 -0.060396642 -0.000444110 -0.009287710 -0.005906594 0.000006827 -0.006813474 -0.002427766 -0.000010832 0.003583566 0.001151172 0.000003372 0.008412451 -0.008382407 0.000016911 -0.004392584 0.000539662 -0.000011585 0.014251231 0.006935197 -0.000032182 -0.001847020 0.002581024 0.000061118 -0.012186295 0.055043525 0.000368819 -0.005696247 -0.005955012 0.000021295 0.000129222 0.003066205 -0.000017053 -0.002305682 -0.002357800 0.000013610 -0.000649900 -0.000466236 -0.000042933 -0.000650775 0.005334302 0.002727489 -0.005414865 0.005336303 -0.000014818 -0.000652512 0.005312371 -0.002761110 -0.010213784 0.012627107 0.000173494 0.008529727 -0.004794268 -0.000092543 0.060396642 0.012768210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.839304709837 -530.839318084998 -0.000013375161 -530.839257261024 0.000060823974 -530.839340008181 -0.000082747157 -530.839342791199 -0.000002783017 -530.839342899772 -0.000000108573 -530.839342909214 -0.000000009442 -530.839342910329 -0.000000001115 -530.839342910370 -0.000000000041 -530.839342910376 -0.000000000006 -530.839342910 10 5.284032868136e+02 -2.381224538293e+03 7.514608918155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807167 -18.735949 -14.027832 -14.013322 -10.013572 -10.006296 -9.959268 -9.949786 -9.932214 -9.930246 -9.925189 -0.991171 -0.948918 -0.876671 -0.832457 -0.747893 -0.715320 -0.652247 -0.603986 -0.578266 -0.539689 -0.510950 -0.486712 -0.471108 -0.447444 -0.421731 -0.414793 -0.396723 -0.382899 -0.370390 -0.357073 -0.353197 -0.346663 -0.301600 -0.293878 -0.269440 -0.233461 -0.232186 -0.217528 -0.208252 -0.079344 -0.068927 0.007780 0.039122 0.043427 0.092721 0.095783 0.097305 0.107096 0.147499 0.151994 0.156488 0.171319 0.173688 0.186809 0.203642 0.218580 0.224585 0.225917 0.242021 0.253148 0.263153 0.274198 0.293871 0.302317 0.317967 0.319989 0.334585 0.342773 0.362673 0.378531 0.386348 0.394353 0.398674 0.418179 0.422536 0.437248 0.451570 0.462825 0.488793 0.507935 0.516457 0.545598 0.583762 0.606406 0.628548 0.630283 0.655561 0.695706 0.752112 0.760971 0.770685 0.790358 0.804417 0.814625 0.844833 0.874664 0.912410 0.933841 0.958246 0.985202 1.009808 1.031283 1.051349 1.066333 1.084480 1.102473 1.194424 1.198854 1.280581 1.317377 1.390928 1.455989 1.693980 1.758679 22.266017 22.448591 22.511712 22.532173 22.573414 22.646024 22.726645 31.448444 31.525648 41.538196 41.558894 29.116164 29.117747 22.045879 22.045508 15.958174 15.956718 15.955086 15.958453 15.953819 15.954715 15.954317 2.493715 2.468876 1.961808 2.139771 1.730396 1.742436 1.652986 1.738960 1.620335 1.761459 1.289879 1.605768 1.526967 1.556437 1.233205 1.329001 1.338889 1.168354 1.716722 1.314315 1.513997 2.108619 2.208542 1.594072 1.290719 2.001628 1.913594 1.825924 2.337691 1.819721 1.618829 2.096495 1.529297 1.890891 1.217347 2.018578 1.291170 1.256072 1.584190 1.496712 2.016311 1.718129 1.080187 1.473957 1.244516 1.388605 1.224964 1.821715 1.839751 1.273348 1.516580 1.839433 1.422912 1.312563 1.845983 1.328465 1.636103 2.180471 1.515382 2.061721 1.498668 2.583360 1.484236 2.747432 2.192493 2.189658 1.522318 2.586242 2.629885 1.976624 2.482086 1.873184 3.345496 3.232839 2.112234 1.875311 2.156034 2.105626 2.454874 2.733877 2.554204 2.670321 2.699225 2.814768 2.701732 2.924403 2.977221 2.720509 2.975471 2.967431 2.893862 2.679609 2.504738 2.844516 2.789619 2.709474 2.617307 2.693739 2.828964 3.378465 3.121994 3.740672 5.134399 5.392906 57.410878 57.409312 57.390743 57.399368 57.399575 57.393122 57.387402 80.074070 80.069994 105.842447 105.844313 5.284032868136D+02 PT325.500S 2018-02-10T03:32:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.239351 -0.248567 -0.046706 -0.652655 0.261004 -0.240909 -0.303272 0.136344 -0.451286 0.164359 -0.509288 0.287368 0.263444 0.222110 0.239982 0.231062 0.240035 0.311464 0.334861 0.00000 -10.00630 -9.95927 -9.94979 -9.93221 -9.93025 -9.92519 -0.99117 -0.94892 -0.87667 -0.83246 -0.74789 -0.71532 -0.65225 -0.60399 -0.57827 -0.53969 -0.51095 -0.48671 -0.47111 -0.44744 -0.42173 -0.41479 -0.39672 -0.38290 -0.37039 -0.35707 -0.35320 -0.34666 -0.30160 -0.29388 -0.26944 -0.23346 -0.23219 -0.21753 -0.20825 -0.07934 -0.06893 0.00778 0.03912 0.04343 0.09272 0.09578 0.09731 0.10710 0.14750 0.15199 0.15649 0.17132 0.17369 0.18681 0.20364 0.21858 0.22458 0.22592 0.24202 0.25315 0.26315 0.27420 0.29387 0.30232 0.31797 0.31999 0.33458 0.34277 0.36267 0.37853 0.38635 0.39435 0.39867 0.41818 0.42254 0.43725 0.45157 0.46283 0.48879 0.50794 0.51646 0.54560 0.58376 0.60641 0.62855 0.63028 0.65556 0.69571 0.75211 0.76097 0.77068 0.79036 0.80442 0.81463 0.84483 0.87466 0.91241 0.93384 0.95825 0.98520 1.00981 1.03128 1.05135 1.06633 1.08448 1.10247 1.19442 1.19885 1.28058 1.31738 1.39093 1.45599 1.69398 1.75868 22.26602 22.44859 22.51171 22.53217 22.57341 22.64602 22.72665 31.44844 31.52565 41.53820 41.55889 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80717 -18.73595 -14.02783 -14.01332 -10.01357 -10.00630 -9.95927 -9.94979 -9.93221 -9.93025 -9.92519 -0.99117 -0.94892 -0.87667 -0.83246 -0.74789 -0.71532 -0.65225 -0.60399 -0.57827 -0.53969 -0.51095 -0.48671 -0.47111 -0.44744 -0.42173 -0.41479 -0.39672 -0.38290 -0.37039 -0.35707 -0.35320 -0.34666 -0.30160 -0.29388 -0.26944 -0.23346 -0.23219 -0.21753 -0.20825 -0.07934 -0.06893 0.00778 0.03912 0.04343 0.09272 0.09578 0.09731 0.10710 0.14750 0.15199 0.15649 0.17132 0.17369 0.18681 0.20364 0.21858 0.22458 0.22592 0.24202 0.25315 0.26315 0.27420 0.29387 0.30232 0.31797 0.31999 0.33458 0.34277 0.36267 0.37853 0.38635 0.39435 0.39867 0.41818 0.42254 0.43725 0.45157 0.46283 0.48879 0.50794 0.51646 0.54560 0.58376 0.60641 0.62855 0.63028 0.65556 0.69571 0.75211 0.76097 0.77068 0.79036 0.80442 0.81463 0.84483 0.87466 0.91241 0.93384 0.95825 0.98520 1.00981 1.03128 1.05135 1.06633 1.08448 1.10247 1.19442 1.19885 1.28058 1.31738 1.39093 1.45599 1.69398 1.75868 22.26602 22.44859 22.51171 22.53217 22.57341 22.64602 22.72665 31.44844 31.52565 41.53820 41.55889 0.58056 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.11936 0.00257 0.04024 -0.00348 -0.00467 0.01670 0.02127 -0.02179 -0.02426 0.02039 0.00609 0.02389 0.01387 0.00115 0.00001 0.00198 0.00651 0.00023 0.01123 0.00017 0.00816 0.00156 0.03991 -0.00003 0.00002 0.00068 0.00916 -0.00007 -0.00230 0.00002 0.00000 0.00009 0.02857 -0.05304 0.00077 -0.00025 -0.00943 0.00536 0.00583 -0.00545 0.02522 0.00659 0.00000 -0.00203 -0.01552 -0.00520 0.00186 -0.01544 0.01304 -0.00014 0.01668 -0.00942 -0.01811 -0.00031 -0.00711 -0.00015 -0.00310 0.00617 -0.00103 0.00165 0.00011 -0.00436 0.00015 0.00251 -0.00632 0.00251 -0.00002 0.00827 -0.00626 0.00038 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0.00546 -0.09722 0.00139 0.39453 0.26634 0.10029 0.00477 -0.15035 -0.07022 -0.00272 0.00327 -0.06737 -0.10788 0.28685 0.01715 -0.28111 -0.55389 -0.24102 -0.03199 0.02786 -0.78749 0.04181 -1.77971 -0.85554 0.19122 0.06091 -1.40460 -0.58931 -0.06763 1.04467 0.16489 -0.18335 -0.01413 0.60098 0.08829 0.11832 -0.17782 0.39781 -0.01538 0.53258 -0.03683 -0.08822 -0.22716 -0.12596 -0.04631 -0.03028 -0.00178 0.04359 -0.00809 -0.03003 -0.00189 -0.03043 -0.02166 -0.00796 -0.01905 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13235 0.85934 0.94850 0.89223 0.99878 1.14436 1.28546 0.19043 0.33155 0.47056 1.13252 0.85920 0.97239 0.86162 1.22286 1.11958 1.03307 0.37960 0.31152 0.38825 1.15967 0.83040 0.88037 0.73488 1.00662 1.07223 0.87206 0.02869 0.14169 0.31399 1.15912 0.83130 0.82421 0.73271 0.98889 0.96718 1.18639 0.23081 0.17050 0.54577 1.17432 0.81402 0.75336 0.44184 0.89384 0.91919 0.80812 -0.09011 -0.22852 0.24715 1.17444 0.81405 0.76100 0.54033 0.93987 0.94704 0.70896 0.03316 0.11378 0.20807 1.17433 0.81415 0.75221 0.52258 0.92270 0.92772 0.78281 0.00862 0.14876 0.24161 1.17445 0.81413 0.78746 0.27010 0.79932 0.92412 0.79430 -0.01422 0.11438 0.19710 1.17440 0.81409 0.76025 0.53726 0.86898 0.95976 0.75688 0.19047 0.16395 0.22333 1.17456 0.81405 0.79285 0.23532 0.90821 0.83806 0.73323 0.13134 0.03819 0.16930 1.17437 0.81430 0.75264 0.67577 0.86373 0.78414 0.97877 0.16176 0.09860 0.20512 0.50723 0.20265 0.50961 0.23191 0.51985 0.26196 0.51012 0.25114 0.51344 0.25453 0.51011 0.25107 0.49468 0.18537 0.48708 0.17335 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.253563 -0.280619 -0.040596 -0.636877 0.266787 -0.240693 -0.295509 0.138853 -0.449367 0.164883 -0.509194 0.290123 0.258478 0.218193 0.238739 0.232029 0.238824 0.319947 0.339564 0.00000 -5.85599810e-01 1.32035375e+00 1.89400392e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4884 3.3560 0.0481 3.6716 -61.1136 -57.5328 -66.3062 10.0602 0.1633 0.0141 0.5373 4.1181 -4.6554 10.0602 0.1633 0.0141 -36.1214 -6.0884 0.2213 13.6150 61.6306 0.5389 -1.1710 -2.9793 0.3500 0.0272 -1981.6027 -405.2556 -72.6167 109.7203 2.3525 56.0390 0.2998 0.4047 0.0731 -420.8184 -393.8305 -96.1986 0.1440 0.6721 -8.3984 0 -530.8393429 9.541E-9 1.783E-4 0.3994428,3.0616961,-3.4611389,7.4795177,0.1213852,0.0104791 C01 [X(C7H8N2O2)] -0.5855998 1.3203538 0.01894 @ -0.000191905 -0.000012842 -0.000000813 0.000034765 -0.000030267 -0.000018504 -0.000574289 -0.000316598 0.000001197 0.000302327 0.000236480 -0.000005788 0.000194455 -0.000233668 0.000001928 0.000004818 -0.000082034 0.000004584 -0.000119672 -0.000226791 -0.000000092 0.000500253 0.000577167 0.000004277 0.000226528 0.000030904 -0.000009285 -0.000481299 -0.000138300 0.000025000 0.000113897 0.000092575 -0.000001335 0.000058506 0.000088849 -0.000003265 0.000014397 0.000086053 -0.000002372 -0.000014519 -0.000074767 -0.000009089 -0.000011729 -0.000064819 -0.000014327 0.000025649 0.000054725 -0.000000203 -0.000011812 -0.000064083 0.000015483 0.000160087 0.000004461 0.000012377 -0.000230459 0.000072954 0.000000230 144.08709999999996 AuxInfo=1/0/N:11,6,7,9,5,8,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s7;s3s5;s2s4s5;s1;s6;s7;s9;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000250810 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,7,9,5,8,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s7;s3s5;s2s4s5;s1;s6;s7;s9;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15178.inp" -scrdir="/scratch/" chk=000250810-Freq.chk nprocshared=4 mem=3GB #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 000250810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000578 0.000178 0.044121 0.009219 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.540602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.5210160466 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,9,5,8,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s7;s3s5;s2s4s5;s1;s6;s7;s9;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.386305 0.000000 2.366893 4.872034 0.000000 6.458490 2.313037 4.326943 0.000000 4.159715 2.422852 2.449273 2.473403 0.000000 3.659564 2.832173 2.826475 3.754006 1.426494 0.000000 2.391247 4.230746 2.450710 4.920510 2.448916 1.398734 0.000000 1.382008 5.039728 1.357843 5.099120 2.777957 2.415450 1.423312 0.000000 3.598292 3.729409 1.363866 2.963097 1.414058 2.425027 2.777129 2.328419 0.000000 5.662844 1.270983 3.849091 1.386165 1.504186 2.506590 3.801161 4.281511 2.591244 0.000000 1.479066 7.400168 2.727709 7.054435 5.026357 4.856600 3.738692 2.441182 4.091446 6.502799 0.000000 4.568350 2.459145 3.920478 4.039703 2.167923 1.094445 2.183467 3.428273 3.411844 2.662184 5.856098 0.000000 2.606572 4.915208 3.420736 5.901615 3.456718 2.189562 1.092422 2.182021 3.868196 4.694742 4.080310 2.563234 0.000000 4.437469 4.138021 2.072033 2.707009 2.203035 3.443070 3.872934 3.290924 1.097594 2.879901 4.640921 4.349596 4.962771 0.000000 2.133272 7.425579 2.701288 6.881058 5.038279 5.052795 4.084071 2.748360 3.985992 6.455424 1.103047 6.083515 4.554208 4.391195 0.000000 2.048236 8.340250 3.797865 8.120756 6.013052 5.683870 4.439441 3.306021 5.159818 7.506948 1.099570 6.615355 4.543723 5.739369 1.818116 0.000000 2.133259 7.422551 2.701210 6.886314 5.038842 5.052886 4.083886 2.748300 3.986252 6.456033 1.103045 6.083381 4.553733 4.390555 1.795024 1.818129 0.000000 6.252468 3.244766 3.964666 1.017118 2.690988 4.101860 5.068583 4.958462 2.654390 2.125358 6.643749 4.611626 6.120671 2.050139 6.393067 7.735474 6.403838 0.000000 7.455591 2.514806 5.345971 1.019423 3.394213 4.563690 5.813279 6.087935 3.982162 2.063410 8.073584 4.667218 6.746329 3.681428 7.891608 9.138543 7.896073 1.755323 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,9,5,8,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s7;s3s5;s2s4s5;s1;s6;s7;s9;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 3.2919873 0.5707441 0.4879439 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= 3403 NPrTT= 17646 LenC2= 3184 LenP2D= 11388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.32D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.639639505443 -530.507083540627 0.132555964815 -530.753566652237 -0.246483111610 -530.765469954040 -0.011903301802 -530.831189453312 -0.065719499273 -530.838584892821 -0.007395439509 -530.839193389179 -0.000608496358 -530.839283012331 -0.000089623152 -530.839291265354 -0.000008253023 -530.839342565993 -0.000051300639 -530.839342651124 -0.000000085131 -530.839342688473 -0.000000037349 -530.839342740961 -0.000000052488 -530.839342757315 -0.000000016354 -530.839342758181 -0.000000000866 -530.839342758207 -0.000000000027 -530.839342758210 -0.000000000002 -530.839342758 17 5.284032852566e+02 -2.381224530632e+03 7.514608865703e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33055033. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 3.50D+02 1.44D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 1.35D+02 2.59D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 5.59D-01 9.90D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 3.69D-04 2.70D-03. 44 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 4.93D-08 2.86D-05. 9 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 2.13D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 6.50D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.321 -0.194 98.075 0.023 0.007 43.669 282.250 8.929 218.790 0.217 0.070 63.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT470.300S 2018-02-10T03:34:45.000+01:00 -18.80717 -18.73595 -14.02783 -14.01332 -10.01357 -10.00630 -9.95927 -9.94979 -9.93221 -9.93025 -9.92519 -0.99117 -0.94892 -0.87667 -0.83246 -0.74789 -0.71532 -0.65225 -0.60399 -0.57827 -0.53969 -0.51095 -0.48671 -0.47111 -0.44744 -0.42173 -0.41479 -0.39672 -0.38290 -0.37039 -0.35707 -0.35320 -0.34666 -0.30160 -0.29388 -0.26944 -0.23346 -0.23219 -0.21753 -0.20825 -0.07934 -0.06893 0.00778 0.03912 0.04343 0.09272 0.09578 0.09731 0.10710 0.14750 0.15199 0.15649 0.17132 0.17369 0.18681 0.20364 0.21858 0.22458 0.22592 0.24202 0.25315 0.26315 0.27420 0.29387 0.30232 0.31797 0.31999 0.33458 0.34277 0.36267 0.37853 0.38635 0.39435 0.39867 0.41818 0.42254 0.43725 0.45157 0.46283 0.48879 0.50794 0.51646 0.54560 0.58376 0.60641 0.62855 0.63028 0.65556 0.69571 0.75211 0.76097 0.77068 0.79036 0.80442 0.81463 0.84483 0.87466 0.91241 0.93384 0.95825 0.98520 1.00981 1.03128 1.05135 1.06633 1.08448 1.10247 1.19442 1.19885 1.28058 1.31738 1.39093 1.45599 1.69398 1.75868 22.26602 22.44859 22.51171 22.53217 22.57341 22.64602 22.72665 31.44844 31.52565 41.53820 41.55889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.253564 -0.280620 -0.040596 -0.636877 0.266788 -0.240694 -0.295509 0.138853 -0.449368 0.164882 -0.509194 0.290123 0.258478 0.218193 0.238738 0.232030 0.238824 0.319947 0.339564 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.253564 -0.280620 -0.040596 0.022634 0.266788 0.049429 -0.037031 0.138853 -0.231175 0.164882 0.200398 0.00000 -5.85971497e-01 -1.32019646e+00 -1.85711301e-02 1.52321473e+02 -1.93776438e-01 9.80754033e+01 2.34645338e-02 7.36854711e-03 4.36693807e+01 -36.5715 -7.6245 -5.7609 0.0004 0.0007 0.0008 10.4969 76.7368 135.5584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.6738 76.7271 135.5549 161.6024 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