Gaussian 09 GINC-KIMIK2027 CBGUSER 000228402 EM64L-G09RevD.01 6-Jan-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 116.077 0 1 AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/CRV:6.3,9.1/rA:21O1NNCCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25948.inp" -scrdir="/scratch/" chk=000228402.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 000228402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 8 4 5 9 6 8 18 6 10 11 7 12 13 14 15 8 16 17 19 20 21 1.2226 1.4987 1.5008 1.4943 1.4769 1.3968 1.0172 1.5436 1.111 1.1124 1.5351 1.1139 1.112 1.1174 1.1114 1.5121 1.1116 1.1117 1.0997 1.1026 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 8 2 2 2 6 6 10 2 2 2 7 7 12 3 3 3 4 4 14 5 5 5 8 8 16 1 1 3 2 2 2 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 5 9 9 8 18 18 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 8 16 17 16 17 17 3 7 7 19 20 21 20 21 21 111.9874 110.2439 110.0905 123.4219 117.6806 118.2734 109.3144 113.4128 108.4926 110.4539 108.4807 106.5282 110.5124 108.0209 113.2343 108.2116 110.1308 106.5117 112.374 109.5588 108.7183 109.4638 109.7425 106.8261 112.5835 110.1148 109.5525 110.5372 108.0725 105.7254 118.263 123.5376 118.1884 115.0242 109.0014 109.09 108.39 108.4302 106.5761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 8 8 8 18 18 18 6 6 18 18 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 5 5 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 10 11 6 10 11 7 12 13 7 12 13 19 20 21 19 20 21 4 14 15 4 14 15 1 7 1 7 3 14 15 3 14 15 3 14 15 8 16 17 8 16 17 8 16 17 1 3 1 3 1 3 75.56 -48.1697 -166.3151 -161.5008 74.7694 -43.3759 -73.7764 168.0197 50.315 163.1977 44.9937 -72.711 -62.1495 175.9137 59.9077 61.8924 -60.0444 -176.0504 61.3578 -60.5564 -176.9624 -109.4151 128.6707 12.2647 -176.1042 5.0589 -5.3826 175.7805 -85.0648 36.9034 153.841 40.3928 162.3609 -80.7014 156.8029 -81.229 35.7087 84.1479 -39.6978 -155.57 -157.7648 78.3895 -37.4827 -41.7077 -165.5534 78.5744 113.5869 -67.6422 -122.8017 55.9692 -7.5442 171.2268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3012 LenP2D= 11028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.79D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00445 0.00620 0.00699 0.00918 0.01076 0.01755 0.02790 0.03172 0.04116 0.04757 0.05164 0.05231 0.05442 0.05963 0.06180 0.06803 0.07250 0.08178 0.08930 0.09356 0.09588 0.09609 0.09945 0.10892 0.13381 0.14154 0.15924 0.15999 0.16017 0.16090 0.16625 0.17691 0.21885 0.23166 0.25464 0.26992 0.28949 0.29256 0.30818 0.31861 0.31977 0.32243 0.32364 0.32422 0.32441 0.32447 0.32509 0.32761 0.33249 0.33415 0.33486 0.33852 0.35257 0.44643 0.45182 0.85769 RFO step: Lambda=-4.31887080D-07. 1 2 3 0.00125108 0.00000154 0.00000000 0.00000445 0.00000428 0.00000428 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39994 2.79779 2.80597 2.79593 2.78444 2.62072 1.93307 2.91783 2.11843 2.09241 2.92921 2.08953 2.11703 2.09374 2.08765 2.89135 2.09264 2.08334 2.11452 2.08741 2.08792 1.99554 1.94543 1.94494 2.19899 2.07648 2.00725 1.98070 1.96241 1.86776 1.89590 1.87852 1.87359 1.99182 1.86137 1.95427 1.87931 1.90578 1.86498 2.00089 1.93646 1.86647 1.88919 1.89112 1.87535 2.00632 1.88688 1.90669 1.93247 1.84202 1.88596 2.11437 2.13947 2.02929 1.98321 1.91253 1.91403 1.88362 1.88384 1.88384 1.14856 -1.01205 -3.06507 -2.90923 1.21335 -0.83967 -1.18213 3.02827 0.99406 2.87541 0.80262 -1.23159 -1.12955 3.04516 0.98030 1.12292 -0.98556 -3.05042 1.11200 -1.03451 -3.07463 -2.06412 2.07256 0.03243 3.11258 -0.03993 0.00431 3.13499 -1.36632 0.80541 2.83404 0.83011 3.00185 -1.25271 2.85351 -1.25794 0.77069 1.43422 -0.73435 -2.78271 -2.78640 1.32821 -0.72014 -0.76758 -2.93616 1.29867 2.06251 -1.06800 -2.07634 1.07634 -0.03969 3.11300 0.00013 0.00023 0.00019 0.00006 -0.00004 -0.00004 0.00008 0.00005 0.00001 -0.00003 -0.00007 0.00000 0.00001 -0.00002 -0.00002 0.00012 0.00000 0.00000 0.00004 -0.00002 -0.00003 -0.00003 0.00005 -0.00001 0.00005 -0.00001 -0.00005 -0.00003 -0.00004 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00007 -0.00008 -0.00007 0.00006 0.00001 0.00003 0.00002 -0.00004 -0.00006 0.00004 0.00002 0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00006 -0.00012 -0.00009 -0.00003 0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00009 0.00007 -0.00005 -0.00001 0.00007 0.00005 0.00005 -0.00008 -0.00004 -0.00005 0.00000 0.00001 0.00006 0.00002 -0.00004 -0.00005 -0.00001 0.00004 0.00000 0.00012 -0.00016 0.00001 0.00023 0.00005 0.00000 -0.00013 -0.00004 -0.00012 -0.00005 -0.00003 0.00007 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00004 0.00012 0.00014 0.00015 -0.00037 -0.00040 -0.00037 -0.00045 -0.00048 -0.00045 0.00007 0.00003 0.00008 0.00011 0.00007 0.00012 0.00061 0.00042 0.00039 -0.00130 -0.00149 -0.00152 -0.00097 -0.00136 0.00087 0.00048 0.00028 0.00042 0.00040 0.00033 0.00046 0.00045 0.00020 0.00034 0.00032 -0.00003 -0.00005 0.00006 0.00000 -0.00003 0.00009 -0.00008 -0.00010 0.00001 0.00071 0.00111 0.00085 0.00124 0.00061 0.00101 0.00008 0.00066 0.00059 0.00018 -0.00011 -0.00008 0.00017 0.00011 0.00003 -0.00007 -0.00021 0.00002 0.00003 -0.00003 -0.00005 0.00035 0.00003 0.00001 0.00008 -0.00006 -0.00009 0.00001 0.00021 -0.00008 0.00030 -0.00009 -0.00029 -0.00004 -0.00047 0.00029 0.00013 -0.00011 0.00023 0.00030 0.00047 -0.00073 -0.00057 0.00035 0.00017 0.00013 0.00004 -0.00019 -0.00044 0.00028 0.00021 0.00050 -0.00021 0.00002 -0.00042 -0.00003 0.00014 -0.00019 -0.00001 0.00020 -0.00009 0.00004 0.00000 -0.00010 -0.00005 0.00021 -0.00050 -0.00027 -0.00046 -0.00041 -0.00018 -0.00038 -0.00023 -0.00001 -0.00011 -0.00047 -0.00024 -0.00035 -0.00020 -0.00005 -0.00032 -0.00008 0.00008 -0.00019 0.00135 0.00181 0.00165 -0.00159 -0.00114 -0.00129 -0.00280 -0.00263 0.00004 0.00021 0.00063 0.00042 0.00058 0.00008 -0.00012 0.00004 0.00036 0.00016 0.00032 -0.00059 -0.00023 -0.00029 -0.00021 0.00015 0.00008 -0.00013 0.00023 0.00017 0.00249 0.00231 0.00224 0.00207 0.00219 0.00201 0.00002 0.00054 0.00049 0.00016 -0.00008 -0.00005 0.00015 0.00008 0.00002 -0.00005 -0.00024 0.00003 0.00003 0.00000 -0.00003 0.00030 0.00005 0.00002 0.00006 -0.00006 -0.00008 -0.00004 0.00024 0.00002 0.00034 -0.00017 -0.00032 0.00003 -0.00042 0.00035 0.00005 -0.00015 0.00018 0.00030 0.00048 -0.00067 -0.00056 0.00032 0.00012 0.00011 0.00008 -0.00019 -0.00031 0.00012 0.00021 0.00072 -0.00016 0.00002 -0.00055 -0.00007 0.00002 -0.00024 -0.00003 0.00027 -0.00005 0.00005 0.00001 -0.00009 -0.00006 0.00016 -0.00049 -0.00024 -0.00043 -0.00029 -0.00004 -0.00023 -0.00060 -0.00041 -0.00049 -0.00092 -0.00072 -0.00080 -0.00013 -0.00001 -0.00024 0.00003 0.00015 -0.00008 0.00196 0.00223 0.00205 -0.00290 -0.00263 -0.00281 -0.00378 -0.00400 0.00091 0.00069 0.00091 0.00084 0.00099 0.00041 0.00034 0.00049 0.00056 0.00049 0.00064 -0.00062 -0.00028 -0.00023 -0.00022 0.00012 0.00017 -0.00021 0.00012 0.00018 0.00320 0.00342 0.00309 0.00331 0.00280 0.00302 2.39996 2.79833 2.80646 2.79608 2.78436 2.62068 1.93321 2.91790 2.11845 2.09236 2.92898 2.08956 2.11706 2.09374 2.08763 2.89165 2.09269 2.08336 2.11458 2.08735 2.08783 1.99550 1.94567 1.94496 2.19934 2.07631 2.00693 1.98073 1.96198 1.86811 1.89595 1.87837 1.87377 1.99212 1.86186 1.95361 1.87876 1.90610 1.86510 2.00100 1.93654 1.86628 1.88887 1.89124 1.87556 2.00704 1.88672 1.90671 1.93193 1.84194 1.88598 2.11413 2.13944 2.02956 1.98316 1.91258 1.91404 1.88353 1.88378 1.88399 1.14807 -1.01229 -3.06550 -2.90951 1.21331 -0.83990 -1.18273 3.02786 0.99358 2.87449 0.80190 -1.23238 -1.12968 3.04515 0.98006 1.12295 -0.98541 -3.05050 1.11396 -1.03227 -3.07259 -2.06702 2.06993 0.02962 3.10880 -0.04393 0.00522 3.13568 -1.36542 0.80625 2.83503 0.83052 3.00219 -1.25222 2.85407 -1.25744 0.77133 1.43360 -0.73464 -2.78294 -2.78662 1.32833 -0.71997 -0.76780 -2.93603 1.29885 2.06571 -1.06458 -2.07325 1.07965 -0.03689 3.11602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000043 0.008038 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.754511e-07 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 8 4 5 9 6 8 18 6 10 11 7 12 13 14 15 8 16 17 19 20 21 1.27 1.4805 1.4849 1.4795 1.4735 1.3868 1.0229 1.544 1.121 1.1073 1.5501 1.1057 1.1203 1.108 1.1047 1.53 1.1074 1.1025 1.119 1.1046 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 4 5 6 6 8 2 2 2 6 6 10 2 2 2 7 7 12 3 3 3 4 4 14 5 5 5 8 8 16 1 1 3 2 2 2 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 5 9 9 8 18 18 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 8 16 17 16 17 17 3 7 7 19 20 21 20 21 21 114.3358 111.4649 111.4367 125.993 118.9733 115.0071 113.4858 112.4375 107.0149 108.6271 107.6313 107.3491 114.123 106.6488 111.9716 107.6767 109.1932 106.8557 114.6424 110.9511 106.9409 108.2425 108.3531 107.4497 114.9539 108.1104 109.2451 110.7227 105.5397 108.0576 121.1443 122.5829 116.2697 113.6297 109.5797 109.6658 107.9237 107.9363 107.9359 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 8 8 8 18 18 18 6 6 18 18 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 5 5 16 16 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 6 10 11 6 10 11 7 12 13 7 12 13 19 20 21 19 20 21 4 14 15 4 14 15 1 7 1 7 3 14 15 3 14 15 3 14 15 8 16 17 8 16 17 8 16 17 1 3 1 3 1 65.8079 -57.9862 -175.6154 -166.6863 69.5196 -48.1096 -67.7312 173.507 56.9556 164.7486 45.9868 -70.5646 -64.7183 174.4749 56.1668 64.3384 -56.4685 -174.7765 63.7128 -59.2728 -176.1635 -118.2654 118.749 1.8583 178.3376 -2.2878 0.2472 179.6217 -78.2845 46.1467 162.3785 47.5618 171.9931 -71.7751 163.4943 -72.0744 44.1574 82.1747 -42.0754 -159.4376 -159.649 76.1009 -41.2612 -43.9794 -168.2295 74.4084 118.1728 -61.1918 -118.9654 61.6699 -2.2738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/CRV:6.3,9.1/rA:21O1NNCCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374920 0.000000 2.250133 3.209572 0.000000 4.234206 1.498738 2.509928 0.000000 3.451867 1.500832 3.134079 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0.21005 -0.02718 -0.72886 1.84164 -0.65573 -1.21356 0.65461 0.38098 0.17269 -0.24007 0.70519 -0.42403 0.04732 0.04925 0.23373 0.11059 -0.05817 0.00054 0.10793 -0.09805 0.05509 -0.00158 0.00027 0.03893 0.01062 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85928 0.96934 0.82919 1.06577 1.29855 1.05102 0.23988 0.43742 0.35317 1.15956 0.83073 0.84501 0.76160 0.88717 0.88785 1.19164 0.04731 0.05548 0.41126 1.15918 0.83118 0.82731 0.68623 1.00355 0.96628 1.13964 0.19216 0.11312 0.40634 1.17437 0.81419 0.73509 0.61706 0.90694 0.82024 0.89572 0.11564 0.08531 0.17577 1.17436 0.81420 0.73338 0.63278 0.85023 0.85436 0.91588 0.07278 0.13708 0.19113 1.17434 0.81425 0.73185 0.64168 0.79258 0.91591 0.91861 0.05464 0.18515 0.17957 1.17423 0.81415 0.72776 0.63528 0.88493 0.90839 0.90225 0.06098 0.20907 0.14960 1.17453 0.81407 0.79498 0.23046 0.86690 0.85886 0.77160 0.09753 0.09187 0.15883 1.17429 0.81430 0.73552 0.68524 0.80770 0.94106 0.93095 0.10306 0.23675 0.20864 0.51156 0.28241 0.51318 0.28285 0.51295 0.26650 0.51238 0.28043 0.50602 0.26044 0.51230 0.27176 0.50426 0.26534 0.50558 0.25580 0.49550 0.18997 0.51621 0.28176 0.51407 0.25693 0.51442 0.25990 3.8595 1.8197 0.0184 4.2670 -65.4205 -48.1064 -55.9138 -4.8682 -4.0436 -2.0552 -8.9403 8.3738 0.5665 -4.8682 -4.0436 -2.0552 31.9510 5.6865 1.9461 -6.0464 13.2827 5.4743 -7.3301 -0.3914 1.1986 5.2999 -1147.6292 -426.2426 -134.2474 -26.2871 -9.7573 -0.1515 -8.5727 5.4578 1.5093 -239.9385 -209.7398 -103.0217 -13.7819 9.3749 2.9949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/CRV:6.3,9.1/rA:21O1NNCCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517946 0.000000 2.314736 3.233085 0.000000 4.408654 1.480526 2.540155 0.000000 3.572841 1.484853 3.108844 2.491699 0.000000 3.695804 2.529443 1.473460 1.544048 3.097974 0.000000 2.459009 2.547323 2.478425 3.133569 1.550073 2.935907 0.000000 1.269993 3.332052 1.386827 3.229872 2.597094 2.548758 1.530037 0.000000 5.827121 1.479541 4.618813 2.446251 2.449418 3.827739 3.837738 4.712457 0.000000 4.376285 2.171541 2.708267 1.121024 2.787385 2.178649 3.550947 3.384171 2.823598 0.000000 5.466275 2.092215 3.440376 1.107253 3.412770 2.155405 4.124008 4.273446 2.563890 1.795264 0.000000 4.337812 2.090031 4.160377 3.405639 1.105732 4.099526 2.160150 3.490320 2.545240 3.747085 4.173383 0.000000 3.474115 2.169006 3.253352 2.773337 1.120286 3.491892 2.190786 2.739513 2.828529 2.598493 3.750406 1.787752 0.000000 4.070980 2.669481 2.136855 2.163958 3.297635 1.107959 2.928586 2.889736 3.994386 3.083405 2.548238 4.123860 3.985989 0.000000 4.393544 3.437613 2.083303 2.163037 4.144774 1.104737 4.010483 3.399446 4.560663 2.567789 2.363497 5.158264 4.421223 1.783843 0.000000 3.175147 2.661322 2.797587 3.290588 2.167066 2.897986 1.107380 2.183200 3.984390 3.999659 4.096958 2.580334 3.086565 2.473034 3.951511 0.000000 2.509675 3.451545 3.356349 4.182216 2.178224 4.012846 1.102453 2.111924 4.564325 4.493449 5.183033 2.367193 2.610971 3.978251 5.066830 1.788448 0.000000 2.481250 4.174975 1.022935 3.284289 4.048846 2.162802 3.393793 2.041834 5.498978 3.234877 4.080256 5.112783 4.023976 2.890698 2.296804 3.746530 4.146920 0.000000 5.993339 2.183637 4.910870 2.800517 2.799730 4.290389 4.303655 4.999301 1.118958 2.721199 2.986494 2.951892 2.723790 4.698960 4.940379 4.691793 4.953998 5.685805 0.000000 6.232157 2.122398 5.314676 3.399321 2.669790 4.627670 4.027181 5.170558 1.104608 3.834636 3.570460 2.283536 3.179609 4.620338 5.462225 4.101875 4.553400 6.257931 1.798052 0.000000 6.604659 2.123691 5.093920 2.666782 3.404162 4.032053 4.642375 5.420742 1.104877 3.166792 2.299688 3.559169 3.836636 4.115327 4.570004 4.609887 5.466953 5.927963 1.798412 1.786784 0.000000 2.9682115 1.1726363 0.9120943 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3009 LenP2D= 11004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.34D-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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -419.803490881804 -419.773773769308 0.029717112496 -419.932888463946 -0.159114694639 -419.928187133916 0.004701330031 -419.987131302587 -0.058944168672 -420.002890435424 -0.015759132837 -420.003161317284 -0.000270881860 -420.003177746169 -0.000016428885 -420.003178963783 -0.000001217614 -420.003281228048 -0.000102264265 -420.003281581007 -0.000000352959 -420.003281506896 0.000000074112 -420.003281603944 -0.000000097048 -420.003281608658 -0.000000004714 -420.003281609010 -0.000000000352 -420.003281609035 -0.000000000025 -420.003281609030 0.000000000005 -420.003281609 17 4.181505068587e+02 -1.939856459137e+03 6.215047990796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22526832. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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. 1.51843327e+00 7.15926424e-01 7.23662822e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.059369517 -0.028383425 -0.027066802 0.010675021 -0.004042388 -0.019190465 0.020091989 0.000638323 0.008935955 0.005941859 0.001685683 0.015951054 0.009361118 -0.001163587 0.012799788 -0.004928153 0.005161213 0.001119347 -0.002252739 -0.008834481 0.009526784 0.028958027 0.031589776 0.017670121 -0.001579684 0.001299020 0.014141522 -0.002495939 -0.001363327 -0.002884217 -0.000850617 -0.004479125 0.002060984 -0.000049063 0.005818001 -0.000221341 0.000158131 0.001454147 -0.003390588 0.003131196 0.001548089 -0.007278604 -0.002250272 -0.003990724 -0.001111773 0.003551041 0.000095912 -0.004225036 -0.001395257 0.006396491 -0.004124186 -0.006473493 -0.002566261 -0.001777002 -0.000522314 -0.000901450 -0.010156586 -0.000382719 -0.002233674 -0.000246627 0.000681383 0.002271789 -0.000532328 0.059369517 0.012346550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -420.011469598995 -420.011682761434 -0.000213162439 -420.011676254280 0.000006507154 -420.011685037752 -0.000008783472 -420.011763439027 -0.000078401274 -420.011763564978 -0.000000125951 -420.011763690540 -0.000000125562 -420.011763730824 -0.000000040284 -420.011763771548 -0.000000040724 -420.011763772160 -0.000000000612 -420.011763772217 -0.000000000057 -420.011763772211 0.000000000007 -420.011763772 12 4.179658406717e+02 -1.932316395137e+03 6.177917785641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22525920. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.720941 -14.019806 -13.997529 -9.991214 -9.944412 -9.930383 -9.928673 -9.917586 -9.901163 -0.934111 -0.853141 -0.830019 -0.706771 -0.679158 -0.609750 -0.605100 -0.530054 -0.514658 -0.460064 -0.437252 -0.430252 -0.418097 -0.394661 -0.377351 -0.368732 -0.351033 -0.345157 -0.334284 -0.327313 -0.317372 -0.307380 -0.298373 -0.208935 -0.190260 -0.171466 -0.016963 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13252 0.85921 0.97271 0.85315 1.04470 1.28042 1.05112 0.25628 0.44560 0.37731 1.15942 0.83091 0.83459 0.73055 0.89508 0.89497 1.21713 0.04456 0.04521 0.42088 1.15918 0.83119 0.82718 0.68615 0.99875 0.97244 1.13964 0.17430 0.11724 0.40983 1.17435 0.81421 0.73439 0.61099 0.90229 0.82017 0.90483 0.09496 0.07950 0.18459 1.17436 0.81423 0.73238 0.63092 0.84861 0.85565 0.91669 0.06740 0.13149 0.19251 1.17431 0.81425 0.73243 0.63619 0.79669 0.91198 0.92748 0.05493 0.16148 0.18778 1.17425 0.81415 0.72749 0.64168 0.87588 0.91048 0.90191 0.05406 0.20029 0.15077 1.17460 0.81412 0.79375 0.24587 0.85997 0.85204 0.75417 0.08863 0.11001 0.16719 1.17430 0.81432 0.73460 0.68681 0.81015 0.94098 0.92303 0.10098 0.22898 0.20623 0.50846 0.29959 0.51499 0.28256 0.51608 0.26718 0.50946 0.29284 0.51005 0.25981 0.51407 0.27224 0.50620 0.26940 0.50844 0.25407 0.49281 0.18877 0.50910 0.29695 0.51310 0.25990 0.51327 0.26470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C H H H H H H H H H H H H -0.273024 -0.073293 -0.315894 -0.320279 -0.364239 -0.397512 -0.450956 0.139648 -0.620384 0.191951 0.202443 0.216736 0.197699 0.230138 0.213687 0.224392 0.237486 0.318427 0.193950 0.226997 0.222028 0.00000 1.58534582e+00 8.45264638e-01 7.44094175e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0295 2.1484 0.1891 4.5704 -66.4090 -48.0303 -56.2077 -5.5511 -3.6648 -1.6156 -9.5267 8.8520 0.6747 -5.5511 -3.6648 -1.6156 39.0939 7.3465 1.8129 -5.5689 15.8938 4.8865 -7.3782 0.0589 1.3956 4.8081 -1215.6802 -428.1730 -129.8512 -36.2032 -3.6234 -4.6297 -7.1071 10.0271 3.0581 -247.0707 -217.0207 -102.7803 -11.4801 11.4433 2.2745 0 -420.0117638 5.879E-9 7.227E-5 -7.0828544,6.5812539,0.5016005,-4.1271117,-2.7246682,-1.2011572 C01 [X(C6H12N2O1)] 1.5853458 0.8452646 0.0744094 @ -0.000124855 -0.000020320 -0.000027417 0.000128760 -0.000010486 0.000011299 0.000135489 -0.000093718 0.000003377 0.000014226 0.000259474 -0.000021976 -0.000150125 -0.000165700 0.000074112 -0.000093541 0.000075564 0.000009326 0.000125979 -0.000168620 -0.000012954 0.000019705 0.000170138 0.000054405 0.000099471 -0.000030850 0.000080392 0.000008607 -0.000055178 -0.000016518 -0.000041538 -0.000003772 0.000014036 -0.000058704 -0.000020689 0.000040941 0.000059513 0.000052324 -0.000026685 0.000032389 -0.000029215 -0.000027665 -0.000047181 -0.000024155 -0.000008993 0.000002254 0.000034113 -0.000007131 0.000004249 -0.000000638 -0.000027247 -0.000069494 0.000031645 -0.000045340 0.000002001 -0.000007145 -0.000029108 -0.000016725 0.000011470 -0.000017870 -0.000030481 -0.000004243 -0.000018983 116.077 AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/CRV:6.3,9.1/rA:21O1NNCCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000228402 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/CRV:6.3,9.1/rA:21O1NNCCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13067.inp" -scrdir="/scratch/" chk=000228402-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 000228402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (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| 0.000373 0.000098 0.011579 0.002539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.380068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 476.5470158976 114 264 114 35 35 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 21 21 21 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 0 116.077 AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/CRV:6.3,9.1/rA:21O1NNCCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517946 0.000000 2.314737 3.233085 0.000000 4.408654 1.480526 2.540155 0.000000 3.572842 1.484853 3.108843 2.491699 0.000000 3.695804 2.529443 1.473460 1.544048 3.097973 0.000000 2.459009 2.547324 2.478426 3.133569 1.550073 2.935907 0.000000 1.269992 3.332052 1.386827 3.229872 2.597094 2.548758 1.530038 0.000000 5.827120 1.479540 4.618813 2.446251 2.449418 3.827738 3.837738 4.712457 0.000000 4.376286 2.171540 2.708267 1.121024 2.787385 2.178650 3.550948 3.384172 2.823597 0.000000 5.466275 2.092216 3.440375 1.107253 3.412770 2.155404 4.124009 4.273446 2.563890 1.795263 0.000000 4.337812 2.090030 4.160377 3.405640 1.105732 4.099526 2.160150 3.490321 2.545239 3.747085 4.173383 0.000000 3.474115 2.169006 3.253352 2.773338 1.120286 3.491892 2.190787 2.739514 2.828529 2.598493 3.750406 1.787751 0.000000 4.070980 2.669481 2.136855 2.163958 3.297635 1.107959 2.928586 2.889736 3.994385 3.083406 2.548238 4.123859 3.985989 0.000000 4.393544 3.437613 2.083303 2.163037 4.144773 1.104738 4.010484 3.399446 4.560663 2.567790 2.363496 5.158264 4.421223 1.783844 0.000000 3.175147 2.661322 2.797586 3.290587 2.167065 2.897985 1.107380 2.183200 3.984389 3.999659 4.096957 2.580334 3.086565 2.473033 3.951510 0.000000 2.509676 3.451546 3.356350 4.182217 2.178224 4.012847 1.102454 2.111925 4.564326 4.493450 5.183033 2.367194 2.610971 3.978251 5.066831 1.788448 0.000000 2.481250 4.174975 1.022935 3.284288 4.048846 2.162802 3.393793 2.041834 5.498978 3.234877 4.080255 5.112783 4.023976 2.890697 2.296804 3.746529 4.146921 0.000000 5.993339 2.183637 4.910870 2.800517 2.799730 4.290388 4.303655 4.999301 1.118957 2.721198 2.986494 2.951892 2.723789 4.698959 4.940378 4.691792 4.953998 5.685805 0.000000 6.232157 2.122398 5.314676 3.399322 2.669790 4.627669 4.027181 5.170558 1.104609 3.834636 3.570461 2.283536 3.179608 4.620338 5.462225 4.101875 4.553400 6.257931 1.798053 0.000000 6.604660 2.123691 5.093920 2.666782 3.404162 4.032053 4.642375 5.420742 1.104877 3.166792 2.299689 3.559169 3.836636 4.115328 4.570005 4.609887 5.466954 5.927963 1.798412 1.786784 0.000000 C6H12N2O 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 0 116.077 AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/CRV:6.3,9.1/rA:21O1NNCCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9682114 1.1726363 0.9120943 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= 3081 NPrTT= 15450 LenC2= 3009 LenP2D= 11004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.34D-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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -419.810915659384 -419.743155986617 0.067759672767 -419.931844085202 -0.188688098585 -419.932920571121 -0.001076485919 -419.979937552913 -0.047016981793 -420.011338212159 -0.031400659246 -420.011608138894 -0.000269926734 -420.011646802704 -0.000038663810 -420.011651250377 -0.000004447674 -420.011762392917 -0.000111142540 -420.011762505028 -0.000000112111 -420.011762522595 -0.000000017567 -420.011762656263 -0.000000133668 -420.011762671937 -0.000000015673 -420.011762672231 -0.000000000294 -420.011762672255 -0.000000000024 -420.011762672258 -0.000000000003 -420.011762672 17 4.179658612379e+02 -1.932316420013e+03 6.177917802052e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22526112. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22525821. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 9.73D+01 5.16D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 4.02D+01 1.74D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 7.35D-02 3.07D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 2.99D-05 5.76D-04. 29 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 1.52D-09 4.53D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 7.12D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.492 4.426 82.587 3.166 -0.078 61.372 144.074 19.783 137.125 14.357 3.065 103.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT512.200S Sat Jan 6 18:59:51 2018 -18.72094 -14.01981 -13.99753 -9.99121 -9.94441 -9.93038 -9.92867 -9.91759 -9.90116 -0.93411 -0.85314 -0.83002 -0.70677 -0.67916 -0.60975 -0.60510 -0.53005 -0.51466 -0.46007 -0.43725 -0.43025 -0.41810 -0.39466 -0.37735 -0.36873 -0.35103 -0.34516 -0.33428 -0.32731 -0.31737 -0.30738 -0.29837 -0.20893 -0.19026 -0.17147 -0.01696 0.05551 0.06910 0.08875 0.09982 0.10556 0.11898 0.12316 0.12805 0.13872 0.14702 0.15569 0.16320 0.17625 0.18587 0.19152 0.20111 0.20723 0.21615 0.23307 0.24077 0.25395 0.27188 0.30408 0.31382 0.32288 0.33522 0.34351 0.34771 0.35444 0.35884 0.38724 0.39940 0.41415 0.42213 0.45052 0.47341 0.50121 0.50781 0.56713 0.59935 0.65060 0.68348 0.69979 0.72715 0.77416 0.79872 0.81932 0.85215 0.87021 0.88542 0.93031 0.93675 0.96670 0.98788 1.01332 1.02510 1.06166 1.09585 1.11365 1.13546 1.13881 1.14987 1.18800 1.22363 1.28936 1.41035 1.46380 1.47841 1.67062 22.41039 22.50862 22.56085 22.58787 22.61124 22.66900 31.46854 31.51653 41.56178 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 O N N C C C C C C H H H H H H H H H H H H -0.273021 -0.073275 -0.315887 -0.320244 -0.364304 -0.397574 -0.450768 0.139615 -0.620439 0.191941 0.202437 0.216741 0.197707 0.230151 0.213703 0.224337 0.237452 0.318421 0.193958 0.227007 0.222040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.273021 -0.073275 0.002534 0.074135 0.050144 0.046279 0.011022 0.139615 0.022567 0.00000 1.55813164e+00 8.90235741e-01 1.15091465e-01 9.24920205e+01 4.42550849e+00 8.25865614e+01 3.16574499e+00 -7.75438290e-02 6.13719266e+01 -8.8615 -0.0005 -0.0004 0.0010 7.6318 19.6426 82.5823 131.4754 196.2763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.4775 131.4667 196.2601 223.6987 264.7877 310.5409 330.9909 360.7086 385.3254 472.1081 500.4063 567.7971 596.6991 694.5599 705.4929 775.5659 879.4371 923.7815 958.9268 993.6061 1037.7329 1061.3907 1069.3310 1110.8820 1122.6926 1141.8020 1174.0968 1203.0043 1241.6501 1293.3090 1299.9557 1313.9805 1340.2503 1353.2213 1373.7316 1385.2322 1414.8798 1432.8558 1443.6845 1453.0238 1464.2593 1468.7984 1476.0577 1484.8444 1626.9004 2847.9395 2856.4522 2873.7520 2985.6186 3000.6796 3017.9360 3019.8602 3030.6595 3063.1070 3077.7660 3090.1953 3532.6409 4.3085 2.8214 2.3609 1.1847 2.1501 3.6434 2.6277 2.0267 3.1060 2.7597 2.3144 2.3021 1.3736 3.1749 3.3121 3.3080 2.1508 2.1997 2.1416 2.1621 1.8468 2.4053 2.3041 1.6597 1.8748 2.5750 1.2509 1.5183 1.4882 1.5367 1.5186 1.3798 1.3606 1.3328 1.3571 1.6665 1.7463 1.1834 1.1166 1.0860 1.0537 1.1435 1.1167 1.0565 5.4475 1.0701 1.0669 1.0597 1.0640 1.0639 1.0884 1.0741 1.0890 1.0988 1.1008 1.0975 1.0767 0.0173 0.0287 0.0536 0.0349 0.0888 0.2070 0.1696 0.1554 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