Gaussian 09 GINC-KIMIK2068 CBGUSER 000256524 EM64L-G09RevD.01 24-Feb-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 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,4,5,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:26O1OONNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;;s4s6;s6;s8;s8;s1s5s7;s9;s10;s2s12s13;s6;s6;s7;s9;s10;s4;s4;s12;s13;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13613.inp" -scrdir="/scratch/" chk=000256524.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 000256524 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 11 14 25 5 26 7 20 21 11 24 7 8 15 16 11 17 9 10 12 18 13 19 14 22 14 23 1.2134 1.3726 0.989 1.4101 1.019 1.4831 1.0151 1.0212 1.4312 1.0257 1.5486 1.5015 1.1102 1.1105 1.538 1.1258 1.4084 1.4019 1.3901 1.0922 1.3969 1.0906 1.4072 1.0891 1.4015 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 14 5 7 7 20 3 3 11 7 7 7 8 8 15 4 4 4 6 6 11 6 6 9 8 8 12 8 8 13 1 1 5 9 9 14 10 10 14 2 2 12 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 26 20 21 21 11 24 24 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 12 18 18 13 19 19 5 7 7 14 22 22 14 23 23 12 13 13 112.2598 104.9696 111.1652 111.3461 107.8213 113.1527 104.0473 119.1574 111.5185 109.3878 110.1358 109.9047 110.9517 104.7185 114.7014 107.9041 106.3221 107.961 109.4085 110.5294 120.1911 120.1127 119.6962 120.6947 119.9088 119.3964 120.7493 120.0185 119.232 120.5451 124.534 114.6069 118.4238 121.9063 119.6699 118.3289 120.5173 121.153 115.1152 122.7784 122.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 26 26 20 20 20 21 21 21 3 3 24 24 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 4 4 6 6 17 17 6 6 10 10 6 6 9 9 8 8 18 18 8 8 19 19 9 9 22 22 10 10 23 23 2 2 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 11 24 6 11 17 6 11 17 1 7 1 7 4 11 17 4 11 17 4 11 17 9 10 9 10 9 10 1 5 1 5 1 5 12 18 12 18 13 19 13 19 14 22 14 22 14 23 14 23 2 13 2 13 2 12 2 12 -179.8313 0.3323 61.1738 -168.0416 40.4454 160.7971 -80.6076 -79.7979 40.5538 159.1492 -21.4774 164.6723 -144.2199 41.9299 -170.1237 69.556 -50.7804 -48.3396 -168.6599 71.0037 66.237 -54.0833 -174.4197 -99.7009 80.2039 138.8145 -41.2806 23.4747 -156.6204 -35.79 137.7796 88.7083 -97.7221 -151.6612 21.9084 179.6734 -0.2256 -0.2318 179.8692 -179.636 0.4771 0.2693 -179.6176 0.2061 -179.8914 -179.8943 0.0081 -0.2798 -179.9472 179.608 -0.0594 179.9383 -0.224 0.0336 179.8713 -179.9149 0.2599 -0.2497 179.9251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5470 LenP2D= 18814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.84D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00337 0.00576 0.00612 0.00945 0.01370 0.01396 0.01514 0.02018 0.02035 0.02055 0.02074 0.02088 0.02100 0.02104 0.02114 0.02143 0.02317 0.04041 0.04235 0.04505 0.05235 0.05435 0.06403 0.09253 0.12943 0.15576 0.15895 0.15967 0.15999 0.16002 0.16012 0.16034 0.16236 0.17331 0.18613 0.18906 0.22003 0.22430 0.22900 0.23214 0.24054 0.24514 0.24640 0.25072 0.25200 0.27258 0.31005 0.31221 0.32233 0.32522 0.32582 0.32893 0.34574 0.34782 0.34951 0.35513 0.41000 0.41489 0.41842 0.43401 0.43543 0.44777 0.44889 0.45079 0.45576 0.46208 0.46711 0.49382 0.49743 0.53404 0.88709 RFO step: Lambda=-2.25606138D-07. 1 2 3 0.00194596 0.00000172 0.00000000 0.00000105 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.42768 2.65676 1.86955 2.72137 1.91329 2.76289 1.93060 1.93690 2.57899 1.92645 2.99175 2.86969 2.09369 2.08916 2.89226 2.09781 2.68558 2.68210 2.66206 2.07200 2.66946 2.07384 2.67245 2.06709 2.67591 2.07513 1.93699 1.75715 2.01806 1.97742 2.00242 2.05456 1.95994 2.23765 1.98148 1.85017 1.88275 1.92470 1.94415 1.87522 1.99579 1.86194 1.92123 1.91050 1.86901 1.90433 2.12127 2.10396 2.05735 2.12090 2.08430 2.07798 2.11930 2.08718 2.07657 2.07491 2.15612 2.05213 2.08631 2.12100 2.07588 2.08474 2.09685 2.10153 2.03903 2.14637 2.09777 -3.13382 0.00460 0.10101 2.99954 0.81363 2.92828 -1.29095 -1.54913 0.56552 2.62948 -0.08999 3.04471 -2.94425 0.19045 -3.01198 1.18358 -0.87865 -0.89649 -2.98410 1.23685 1.10793 -0.97969 -3.04192 -1.77461 1.32854 2.43539 -0.74464 0.35490 -2.82514 -0.63535 2.51348 1.53276 -1.60159 -2.71035 0.43848 3.10806 -0.03266 0.00392 -3.13680 -3.10490 0.05538 -0.00038 -3.12328 -0.00409 3.13735 3.13663 -0.00511 -0.00292 -3.13200 3.12009 -0.00898 3.13917 0.00066 -0.00227 -3.14079 -3.13554 0.00278 -0.00650 3.13182 -0.00001 0.00006 0.00001 0.00002 -0.00003 0.00002 0.00003 0.00003 0.00018 -0.00001 0.00010 0.00002 0.00000 -0.00001 0.00007 0.00000 -0.00002 0.00000 0.00008 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00002 -0.00003 -0.00008 0.00011 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00008 0.00010 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.00001 -0.00003 0.00002 0.00005 0.00003 0.00003 0.00028 0.00004 0.00000 0.00001 0.00001 0.00001 0.00006 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00017 -0.00004 0.00001 -0.00007 -0.00010 -0.00001 -0.00004 0.00004 0.00003 0.00003 -0.00007 0.00003 -0.00007 -0.00002 -0.00005 -0.00012 0.00008 0.00006 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00134 0.00078 -0.00024 -0.00018 -0.00021 -0.00011 -0.00005 -0.00008 -0.00043 -0.00026 0.00023 0.00040 0.00084 0.00086 0.00072 0.00081 0.00082 0.00069 0.00076 0.00077 0.00063 -0.00015 -0.00009 -0.00018 -0.00012 -0.00006 0.00000 -0.00067 -0.00084 -0.00067 -0.00085 -0.00052 -0.00070 0.00001 -0.00001 -0.00005 -0.00006 0.00001 -0.00005 0.00007 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00005 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00012 0.00015 0.00002 -0.00002 -0.00007 0.00016 0.00010 0.00008 -0.00007 -0.00007 0.00014 0.00007 0.00000 -0.00004 0.00011 -0.00001 -0.00007 0.00001 0.00014 -0.00001 0.00005 -0.00002 -0.00005 -0.00004 0.00000 -0.00006 0.00007 -0.00057 -0.00033 -0.00036 -0.00049 -0.00001 -0.00036 0.00081 -0.00017 0.00010 -0.00021 0.00009 0.00019 0.00000 0.00001 0.00004 -0.00002 -0.00019 0.00009 0.00007 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00007 0.00007 -0.00021 -0.00022 0.00043 -0.00007 -0.00005 0.00012 -0.00004 0.00004 0.00000 0.00001 -0.00010 0.00008 -0.00005 -0.00009 -0.00154 0.00026 -0.00051 -0.00072 -0.00062 0.00101 0.00081 0.00091 0.00113 0.00174 -0.00079 -0.00018 0.00066 0.00074 0.00070 0.00074 0.00082 0.00078 0.00069 0.00077 0.00073 -0.00017 -0.00009 -0.00025 -0.00017 -0.00043 -0.00035 -0.00081 -0.00144 -0.00089 -0.00153 -0.00084 -0.00148 -0.00008 -0.00008 -0.00016 -0.00015 0.00003 0.00008 0.00010 0.00016 0.00008 0.00003 0.00007 0.00003 0.00003 -0.00002 -0.00003 -0.00008 0.00002 0.00006 0.00006 0.00011 -0.00007 -0.00012 -0.00001 -0.00006 0.00004 0.00011 0.00001 -0.00005 -0.00006 0.00021 0.00013 0.00012 0.00021 -0.00003 0.00014 0.00008 0.00000 -0.00003 0.00016 -0.00001 -0.00007 -0.00001 0.00014 -0.00001 0.00006 -0.00003 -0.00005 -0.00005 0.00000 -0.00008 0.00011 -0.00040 -0.00037 -0.00034 -0.00056 -0.00011 -0.00037 0.00077 -0.00013 0.00013 -0.00017 0.00002 0.00022 -0.00007 -0.00001 -0.00001 -0.00015 -0.00010 0.00015 0.00012 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00008 0.00008 -0.00017 -0.00024 0.00041 -0.00009 -0.00004 0.00012 -0.00005 0.00005 0.00000 -0.00001 -0.00009 0.00010 -0.00005 -0.00011 -0.00020 0.00104 -0.00075 -0.00090 -0.00083 0.00091 0.00076 0.00083 0.00070 0.00147 -0.00055 0.00022 0.00150 0.00160 0.00142 0.00154 0.00164 0.00146 0.00144 0.00154 0.00136 -0.00033 -0.00019 -0.00043 -0.00029 -0.00049 -0.00035 -0.00148 -0.00229 -0.00156 -0.00237 -0.00137 -0.00218 -0.00008 -0.00009 -0.00021 -0.00022 0.00004 0.00003 0.00017 0.00017 0.00009 0.00004 0.00009 0.00005 -0.00001 -0.00007 -0.00001 -0.00006 0.00002 0.00008 0.00007 0.00013 -0.00005 -0.00011 0.00000 -0.00006 2.42772 2.65687 1.86956 2.72132 1.91323 2.76310 1.93072 1.93702 2.57920 1.92642 2.99189 2.86977 2.09369 2.08913 2.89242 2.09779 2.68551 2.68209 2.66220 2.07199 2.66952 2.07381 2.67240 2.06704 2.67591 2.07506 1.93710 1.75676 2.01769 1.97708 2.00186 2.05445 1.95957 2.23842 1.98135 1.85031 1.88258 1.92472 1.94437 1.87514 1.99578 1.86193 1.92108 1.91040 1.86916 1.90446 2.12128 2.10392 2.05737 2.12092 2.08427 2.07800 2.11929 2.08710 2.07665 2.07474 2.15588 2.05255 2.08622 2.12096 2.07600 2.08468 2.09690 2.10153 2.03903 2.14628 2.09787 -3.13387 0.00449 0.10081 3.00058 0.81288 2.92738 -1.29178 -1.54822 0.56628 2.63030 -0.08929 3.04619 -2.94480 0.19067 -3.01048 1.18518 -0.87723 -0.89494 -2.98246 1.23831 1.10937 -0.97815 -3.04056 -1.77494 1.32835 2.43497 -0.74493 0.35441 -2.82549 -0.63682 2.51119 1.53120 -1.60397 -2.71172 0.43630 3.10798 -0.03275 0.00371 -3.13702 -3.10486 0.05541 -0.00021 -3.12312 -0.00400 3.13739 3.13673 -0.00506 -0.00294 -3.13206 3.12008 -0.00905 3.13919 0.00074 -0.00221 -3.14066 -3.13559 0.00267 -0.00650 3.13176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000031 0.009833 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.205156e-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 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 11 14 25 5 26 7 20 21 11 24 7 8 15 16 11 17 9 10 12 18 13 19 14 22 14 23 1.2847 1.4059 0.9893 1.4401 1.0125 1.4621 1.0216 1.025 1.3647 1.0194 1.5832 1.5186 1.1079 1.1055 1.5305 1.1101 1.4212 1.4193 1.4087 1.0965 1.4126 1.0974 1.4142 1.0939 1.416 1.0981 -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 = 0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 14 5 7 7 20 3 3 11 7 7 7 8 8 15 4 4 4 6 6 11 6 6 9 8 8 12 8 8 13 1 1 5 9 9 14 10 10 14 2 2 12 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 26 20 21 21 11 24 24 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 12 18 18 13 19 19 5 7 7 14 22 22 14 23 23 12 13 13 110.9814 100.6775 115.6261 113.2978 114.7301 117.7178 112.2965 128.2082 113.5304 106.0072 107.8737 110.2772 111.3916 107.442 114.3505 106.6812 110.0782 109.4637 107.0862 109.1103 121.5396 120.5479 117.8773 121.5186 119.4217 119.0596 121.4267 119.5863 118.9785 118.8836 123.5364 117.5787 119.5365 121.5244 118.9391 119.4467 120.1408 120.4086 116.8281 122.9781 120.1936 -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 = 0.0001|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 25 25 26 26 20 20 20 21 21 21 3 3 24 24 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 4 4 6 6 17 17 6 6 10 10 6 6 9 9 8 8 18 18 8 8 19 19 9 9 22 22 10 10 23 2 2 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 14 14 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 11 24 6 11 17 6 11 17 1 7 1 7 4 11 17 4 11 17 4 11 17 9 10 9 10 9 10 1 5 1 5 1 5 12 18 12 18 13 19 13 19 14 22 14 22 14 23 14 23 2 13 2 13 2 12 2 -179.5548 0.2633 5.7873 171.8608 46.6178 167.778 -73.9658 -88.7586 32.4017 150.6579 -5.1561 174.4493 -168.6931 10.9122 -172.574 67.8144 -50.3428 -51.365 -170.9766 70.8662 63.4796 -56.132 -174.2892 -101.6777 76.1195 139.5378 -42.6649 20.3343 -161.8684 -36.4026 144.0119 87.8208 -91.7646 -155.2915 25.1231 178.0786 -1.8714 0.2246 -179.7254 -177.8979 3.1729 -0.0217 -178.9508 -0.2343 179.7571 179.7159 -0.2927 -0.1675 -179.4501 178.768 -0.5146 179.8614 0.0378 -0.1303 -179.9538 -179.653 0.1592 -0.3723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,4,5,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:26O1OONNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;;s4s6;s6;s8;s8;s1s5s7;s9;s10;s2s12s13;s6;s6;s7;s9;s10;s4;s4;s12;s13;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.289611 0.000000 2.650165 5.962080 0.000000 2.809668 7.837944 4.770455 0.000000 2.299099 5.723373 1.410073 3.621112 0.000000 3.226645 5.650652 4.390861 2.552967 3.346392 0.000000 2.439967 6.383466 3.745529 1.483137 2.499358 1.548641 0.000000 3.955635 4.149414 4.183400 3.856058 3.280717 1.501500 2.521633 0.000000 4.045337 3.620441 3.809808 4.799806 3.381363 2.522891 3.444534 1.408394 0.000000 5.088467 3.682912 4.984875 4.540802 3.966256 2.516360 3.262013 1.401928 2.430078 0.000000 1.213387 6.397609 2.371430 2.442846 1.431219 2.496503 1.537960 3.047564 3.366724 4.020293 0.000000 5.210510 2.345995 4.334141 6.064591 4.121248 3.803951 4.640648 2.431980 1.390051 2.812575 4.486155 0.000000 6.069555 2.435422 5.408932 5.865289 4.621441 3.805325 4.510740 2.432956 2.813957 1.396899 5.005232 2.457824 0.000000 6.098898 1.372579 5.103501 6.495502 4.668918 4.280409 5.055282 2.778915 2.403018 2.402862 5.176761 1.407175 1.401544 0.000000 4.150489 6.131404 5.460983 2.733612 4.332349 1.110239 2.184592 2.149937 3.343787 2.707171 3.458439 4.512798 4.064393 4.774928 0.000000 3.008446 6.123137 4.526726 2.876926 3.742532 1.110546 2.194470 2.163409 2.652781 3.409614 2.687543 4.028477 4.573742 4.792315 1.758541 0.000000 3.291443 6.149557 3.977155 2.098970 2.579444 2.196468 1.125816 2.705777 3.788812 2.950647 2.201633 4.763108 4.125011 4.878298 2.598158 3.119572 0.000000 3.558184 4.492512 3.613311 4.780161 3.440236 2.730730 3.578894 2.170350 1.092184 3.419711 3.202328 2.148375 3.906133 3.395749 3.652915 2.427407 4.190214 0.000000 5.446109 4.577969 5.610372 4.312964 4.417909 2.724012 3.266591 2.164362 3.419958 1.090559 4.345821 3.903125 2.151405 3.392265 2.551824 3.751847 2.747383 4.322573 0.000000 3.717014 8.093672 5.672328 1.015078 4.475290 2.661287 2.077793 4.041350 5.135045 4.590021 3.323869 6.400512 5.973293 6.732726 2.413350 3.016199 2.534030 5.193417 4.194654 0.000000 2.414599 8.327967 4.796022 1.021160 3.873243 2.944495 2.084475 4.312289 5.037697 5.215752 2.519755 6.368377 6.517613 6.988299 3.243973 2.881218 2.950739 4.791984 5.125486 1.645486 0.000000 5.670985 2.546169 4.564879 6.894795 4.675032 4.693333 5.493959 3.430424 2.172222 3.901307 5.110095 1.089066 3.434259 2.164115 5.460294 4.740217 5.698600 2.501900 4.991845 7.291783 7.091167 0.000000 7.000267 2.715454 6.260874 6.562414 5.426554 4.675967 5.280759 3.417566 3.899233 2.160752 5.882907 3.441871 1.085286 2.171625 4.778552 5.524817 4.723681 4.991412 2.480633 6.599450 7.304492 4.328455 0.000000 3.146979 4.764614 1.934549 4.083348 1.025703 3.258768 2.739662 2.764461 2.858682 3.219734 2.128594 3.374270 3.690632 3.738783 4.197755 3.822424 2.576353 3.211815 3.774366 4.795095 4.490757 4.013211 4.469619 0.000000 7.952421 0.989050 6.626413 8.250497 6.269107 6.136902 6.822475 4.652303 4.368191 3.901778 6.977072 3.207877 2.519795 1.972483 6.500533 6.727483 6.447728 5.320881 4.627058 8.446883 8.831855 3.525343 2.376914 5.266592 0.000000 2.438620 6.979246 1.018955 4.775329 1.941352 4.875545 4.027874 4.931325 4.643942 5.797652 2.539940 5.288966 6.339278 6.095780 5.920628 4.914816 4.348891 4.312475 6.330563 5.747808 4.656309 5.499514 7.185547 2.751460 7.640489 0.000000 1.1652386 0.4246428 0.3505946 -10.00701 -9.97513 -9.94889 -9.91681 -9.91644 -9.91569 -9.91194 -9.91044 -9.90858 -1.02276 -0.99039 -0.97353 -0.82029 -0.79500 -0.77483 -0.71867 -0.69635 -0.65636 -0.60325 -0.57857 -0.55590 -0.53890 -0.50849 -0.48320 -0.47218 -0.44895 -0.43241 -0.42707 -0.40297 -0.39925 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22.67876 22.70201 22.78438 31.43938 31.49230 41.43920 41.51486 41.54473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80348 -18.80051 -18.75823 -14.06718 -13.97678 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85924 0.97167 0.83455 1.06023 1.29431 1.05874 0.28540 0.42520 0.29746 1.13226 0.85948 0.94678 0.88890 1.06538 1.22379 1.18416 0.28475 0.44893 0.38758 1.13249 0.85927 0.96262 0.92740 1.09657 0.96654 1.32763 0.33838 0.29451 0.49456 1.15938 0.83100 0.84181 0.79297 0.97718 0.93578 1.15159 0.26848 0.15003 0.44594 1.15954 0.83067 0.86388 0.77254 1.05605 0.81043 1.11412 0.27430 0.06521 0.35677 1.17426 0.81409 0.72162 0.69915 0.87077 0.90691 0.90509 0.11498 0.23953 0.19300 1.17438 0.81409 0.73307 0.58619 0.83167 0.83806 0.91841 0.05745 0.07797 0.18451 1.17432 0.81400 0.75028 0.37523 0.88283 0.86735 0.86499 -0.07773 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-213.2214 68.8601 -6.3440 31.0557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,4,5,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:26O1OONNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;;s4s6;s6;s8;s8;s1s5s7;s9;s10;s2s12s13;s6;s6;s7;s9;s10;s4;s4;s12;s13;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.482400 0.000000 2.661506 6.283247 0.000000 2.787337 7.975370 4.748555 0.000000 2.281812 5.860089 1.440087 3.582361 0.000000 3.303613 5.771440 4.525316 2.559843 3.322361 0.000000 2.483023 6.541355 3.799088 1.462056 2.477712 1.583168 0.000000 4.064721 4.253400 4.395412 3.897104 3.306316 1.518573 2.594635 0.000000 4.216733 3.698149 4.143437 4.867795 3.475693 2.565833 3.558230 1.421150 0.000000 5.170916 3.751742 5.126742 4.596122 3.957488 2.551746 3.316341 1.419305 2.433178 0.000000 1.284674 6.556693 2.400961 2.400987 1.364744 2.542377 1.530516 3.128964 3.527781 4.049533 0.000000 5.385089 2.402318 4.689829 6.148508 4.236324 3.864942 4.762430 2.469264 1.408699 2.821738 4.642840 0.000000 6.167503 2.479704 5.582371 5.935952 4.641586 3.858155 4.584398 2.469957 2.820812 1.412617 5.054149 2.453438 0.000000 6.254887 1.405896 5.383449 6.599669 4.760365 4.366969 5.180547 2.848879 2.438975 2.442823 5.300196 1.414200 1.416030 0.000000 4.201879 6.261593 5.564012 2.710112 4.285003 1.107933 2.168253 2.167890 3.385780 2.755153 3.464937 4.577465 4.132493 4.872122 0.000000 3.054230 6.259536 4.653270 2.829646 3.685616 1.105536 2.191576 2.180126 2.700317 3.454206 2.722877 4.100086 4.638485 4.890069 1.784377 0.000000 3.326694 6.275521 4.010029 2.117627 2.577885 2.184378 1.110111 2.739887 3.863096 2.965192 2.165021 4.850724 4.165686 4.971460 2.534737 3.084041 0.000000 3.772113 4.566022 3.999891 4.856071 3.563284 2.775161 3.709255 2.180090 1.096456 3.429976 3.416726 2.164974 3.917231 3.428171 3.694137 2.471536 4.280389 0.000000 5.510297 4.641924 5.697565 4.369673 4.387156 2.756428 3.298785 2.181019 3.432230 1.097428 4.343271 3.918997 2.168402 3.432374 2.594382 3.795393 2.735115 4.343836 0.000000 3.742345 8.316186 5.708687 1.021627 4.477384 2.764107 2.115029 4.169869 5.284867 4.734993 3.335935 6.567268 6.132421 6.924292 2.489018 3.076370 2.574162 5.344055 4.335411 0.000000 2.326245 8.493273 4.697544 1.024964 3.768782 3.042885 2.091303 4.410855 5.157490 5.316938 2.454846 6.492107 6.622548 7.125001 3.347450 2.947370 2.956433 4.925644 5.230303 1.723484 0.000000 5.861024 2.595085 4.973174 6.980522 4.818527 4.753226 5.623044 3.466153 2.189139 3.915450 5.289749 1.093858 3.436578 2.166460 5.524211 4.808891 5.797854 2.513344 5.012625 7.457368 7.212665 0.000000 7.088632 2.746961 6.401529 6.634290 5.438229 4.732483 5.344889 3.461296 3.918892 2.181547 5.913318 3.450378 1.098113 2.187492 4.850052 5.597068 4.754300 5.015321 2.495728 6.755765 7.407091 4.343518 0.000000 3.242938 5.125146 2.055983 4.044073 1.019432 3.429670 2.767458 3.052779 3.306670 3.364972 2.150074 3.826099 3.874648 4.081001 4.304025 4.019712 2.500502 3.692969 3.805178 4.817230 4.438681 4.502033 4.576892 0.000000 8.104115 0.989325 6.885088 8.356109 6.363650 6.228047 6.940422 4.729182 4.422054 3.944807 7.085892 3.244924 2.544662 1.987804 6.602356 6.837171 6.534193 5.374643 4.662785 8.636492 8.963717 3.567581 2.389533 5.532754 0.000000 2.022907 7.003551 1.012470 4.517833 1.907680 4.552238 3.800626 4.692866 4.433084 5.621790 2.275163 5.174126 6.229601 6.028714 5.594493 4.471946 4.252618 4.060364 6.165554 5.509215 4.254540 5.416650 7.115298 2.792049 7.660899 0.000000 1.1478440 0.4020642 0.3365842 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5456 LenP2D= 18674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.28D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.126997094039 -684.094328316882 0.032668777158 -684.314548866618 -0.220220549736 -684.337602050413 -0.023053183795 -684.408978023078 -0.071375972665 -684.411216289188 -0.002238266110 -684.411468349238 -0.000252060050 -684.411541908887 -0.000073559649 -684.411544511145 -0.000002602259 -684.411615139692 -0.000070628547 -684.411615213943 -0.000000074250 -684.411615279439 -0.000000065497 -684.411615326394 -0.000000046955 -684.411615335660 -0.000000009266 -684.411615336257 -0.000000000598 -684.411615336281 -0.000000000023 -684.411615336299 -0.000000000019 -684.411615336 17 6.818323356497e+02 -3.386101194912e+03 1.126965430849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16147432e+00 9.91653200e-01 -5.27104414e-01 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.050926878 -0.015531210 0.048177573 0.023922383 -0.012320547 -0.005614375 -0.024801563 -0.040712068 0.008400702 0.003143641 -0.006344947 0.003828330 0.003974341 0.029704710 0.006623027 0.001376619 0.010115200 0.009855998 -0.009671179 0.004769327 -0.014900872 -0.005347271 0.006022165 0.007976640 -0.005258088 -0.001415638 0.004990400 -0.001612906 0.004464603 -0.004841662 0.049399985 0.014123413 -0.062290194 0.003031018 -0.002813444 0.000267086 -0.000209943 -0.000023185 -0.000411472 -0.002668827 -0.002575543 0.003686510 -0.001862925 -0.000747092 -0.004111409 -0.001801043 -0.002333591 -0.003153070 -0.000094629 -0.004449611 0.011537013 -0.002127843 -0.000220895 0.001765888 -0.001581176 0.003737836 -0.001561966 0.003269464 0.012840380 -0.004331735 -0.006606408 -0.007619447 0.004130733 0.001918624 -0.002166537 0.000675825 0.005655056 0.001827818 -0.005676187 0.000384910 0.009053375 -0.006418128 -0.000028514 -0.000372325 0.000394516 0.018523152 0.002987255 0.001000828 0.062290194 0.015055420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.430025659911 -684.430102417879 -0.000076757968 -684.430100672440 0.000001745439 -684.430103335327 -0.000002662887 -684.430103352472 -0.000000017145 -684.430103411180 -0.000000058708 -684.430103415306 -0.000000004126 -684.430103415479 -0.000000000173 -684.430103415510 -0.000000000031 -684.430103415510 0.000000000000 -684.430103416 10 6.812306420392e+02 -3.361454064679e+03 1.114965780901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812078 -18.801171 -18.750672 -14.084568 -13.977046 -10.011216 -9.978005 -9.956347 -9.921527 -9.921242 -9.920358 -9.915849 -9.912746 -9.912190 -1.016974 -0.978771 -0.939267 -0.818619 -0.795685 -0.787738 -0.713586 -0.689963 -0.655272 -0.607985 -0.575123 -0.570309 -0.541738 -0.503253 -0.489821 -0.483338 -0.447643 -0.430159 -0.423505 -0.403258 -0.401199 -0.394353 -0.387538 -0.367785 -0.366188 -0.355387 -0.341461 -0.338638 -0.331582 -0.316742 -0.303350 -0.298488 -0.288705 -0.239956 -0.231220 -0.208364 -0.199916 -0.180526 -0.051945 -0.041440 -0.031145 0.001996 0.023729 0.055376 0.067360 0.077392 0.084830 0.092875 0.112401 0.113422 0.130547 0.134623 0.141547 0.151024 0.158743 0.169839 0.175018 0.184162 0.186791 0.210884 0.220683 0.222876 0.238975 0.271259 0.277065 0.295536 0.299398 0.305408 0.317979 0.325666 0.330615 0.340827 0.352621 0.356780 0.365461 0.371449 0.379760 0.391934 0.393958 0.408716 0.419577 0.427885 0.433772 0.448887 0.460908 0.476622 0.480700 0.491900 0.496015 0.536238 0.539251 0.548660 0.563627 0.590572 0.610626 0.615914 0.631101 0.639464 0.651226 0.668139 0.672150 0.695891 0.705285 0.736818 0.745403 0.780816 0.796155 0.827393 0.833749 0.848176 0.861339 0.891286 0.909668 0.931386 0.949529 0.957198 0.976711 0.988915 1.013183 1.028599 1.033786 1.052237 1.066555 1.087327 1.137741 1.159536 1.177264 1.194823 1.308242 1.334272 1.359925 1.447250 1.499585 1.593057 1.698983 1.709771 22.279521 22.425867 22.514015 22.564238 22.598643 22.630884 22.666724 22.686373 22.767027 31.428572 31.485733 41.442089 41.509814 41.547609 29.118700 29.116935 29.118250 22.045608 22.048928 15.956170 15.957494 15.959238 15.954892 15.955610 15.955149 15.955022 15.954655 15.956238 2.349002 2.582156 2.681325 1.852197 2.243527 1.566666 1.627631 1.602795 1.772785 1.735457 1.593748 1.530685 1.579140 1.427325 1.760777 1.435553 1.298991 1.359822 1.436649 1.380798 1.657194 1.544089 1.199092 1.496517 1.538124 1.839609 1.835143 1.834364 1.732880 1.573489 1.696868 1.760735 1.870826 1.150287 2.297291 1.748464 2.273979 1.696452 1.368509 1.845228 2.060998 2.869677 1.469522 1.397309 1.417165 1.388935 1.707895 1.713938 1.237862 1.210920 1.498983 1.677327 1.406531 1.416380 1.335815 1.394979 1.938000 1.601243 1.595670 1.489533 1.630688 1.127580 1.317641 1.476912 1.475578 1.452608 1.366560 1.470246 1.459352 1.485119 1.874783 1.877417 2.139045 1.978819 1.888766 2.079678 2.043085 1.906284 1.687581 1.925747 2.113126 2.332575 2.160896 1.969250 2.176843 2.669679 2.152092 2.133840 2.393700 2.211914 1.945616 2.295771 2.291544 2.421378 2.655001 2.226982 2.665843 2.212567 2.226333 1.842553 2.525225 2.557370 2.578215 2.262921 2.355538 2.641727 2.554620 2.678586 2.944354 2.663422 2.876783 2.933103 2.869471 2.942956 2.884541 2.744779 2.900727 2.873613 2.707140 3.014237 3.022464 2.781901 2.748593 2.912000 2.635217 2.926768 2.640568 2.880241 3.004969 2.900707 3.465267 3.009278 3.243605 4.774669 5.183074 5.071981 57.409920 57.410842 57.407772 57.408030 57.397685 57.390721 57.388192 57.396856 57.382682 80.071916 80.072619 105.850643 105.845715 105.843438 6.812306420392D+02 PT1647.100S 2018-02-24T01:15:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.219250 -0.422009 -0.399967 -0.554180 -0.303496 -0.639380 -0.215803 0.480025 -0.370848 -0.381256 0.202436 -0.364905 -0.417054 0.293820 0.220507 0.239305 0.250094 0.254613 0.241987 0.257854 0.288597 0.262445 0.229587 0.332778 0.355317 0.378785 0.00000 -10.01122 -9.97801 -9.95635 -9.92153 -9.92124 -9.92036 -9.91585 -9.91275 -9.91219 -1.01697 -0.97877 -0.93927 -0.81862 -0.79569 -0.78774 -0.71359 -0.68996 -0.65527 -0.60799 -0.57512 -0.57031 -0.54174 -0.50325 -0.48982 -0.48334 -0.44764 -0.43016 -0.42350 -0.40326 -0.40120 -0.39435 -0.38754 -0.36779 -0.36619 -0.35539 -0.34146 -0.33864 -0.33158 -0.31674 -0.30335 -0.29849 -0.28870 -0.23996 -0.23122 -0.20836 -0.19992 -0.18053 -0.05195 -0.04144 -0.03114 0.00200 0.02373 0.05538 0.06736 0.07739 0.08483 0.09287 0.11240 0.11342 0.13055 0.13462 0.14155 0.15102 0.15874 0.16984 0.17502 0.18416 0.18679 0.21088 0.22068 0.22288 0.23898 0.27126 0.27707 0.29554 0.29940 0.30541 0.31798 0.32567 0.33061 0.34083 0.35262 0.35678 0.36546 0.37145 0.37976 0.39193 0.39396 0.40872 0.41958 0.42789 0.43377 0.44889 0.46091 0.47662 0.48070 0.49190 0.49601 0.53624 0.53925 0.54866 0.56363 0.59057 0.61063 0.61591 0.63110 0.63946 0.65123 0.66814 0.67215 0.69589 0.70528 0.73682 0.74540 0.78082 0.79616 0.82739 0.83375 0.84818 0.86134 0.89129 0.90967 0.93139 0.94953 0.95720 0.97671 0.98891 1.01318 1.02860 1.03379 1.05224 1.06655 1.08733 1.13774 1.15954 1.17726 1.19482 1.30824 1.33427 1.35992 1.44725 1.49958 1.59306 1.69898 1.70977 22.27952 22.42587 22.51402 22.56424 22.59864 22.63088 22.66672 22.68637 22.76703 31.42857 31.48573 41.44209 41.50981 41.54761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81208 -18.80117 -18.75067 -14.08457 -13.97705 -10.01122 -9.97801 -9.95635 -9.92153 -9.92124 -9.92036 -9.91585 -9.91275 -9.91219 -1.01697 -0.97877 -0.93927 -0.81862 -0.79569 -0.78774 -0.71359 -0.68996 -0.65527 -0.60799 -0.57512 -0.57031 -0.54174 -0.50325 -0.48982 -0.48334 -0.44764 -0.43016 -0.42350 -0.40326 -0.40120 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85921 0.96842 0.87427 1.05613 1.25750 1.06108 0.32343 0.45705 0.34376 1.13231 0.85944 0.94903 0.89882 1.06050 1.21926 1.17358 0.30210 0.45525 0.37993 1.13255 0.85919 0.96892 0.92755 1.22085 0.90107 1.24592 0.40200 0.29207 0.42802 1.15922 0.83126 0.82431 0.77083 0.97157 0.94204 1.18770 0.25928 0.15459 0.49504 1.15929 0.83099 0.84264 0.72378 1.08712 0.83278 1.12161 0.30634 0.08257 0.33043 1.17430 0.81409 0.72320 0.69876 0.85854 0.90465 0.90154 0.10571 0.23365 0.19805 1.17438 0.81410 0.73450 0.57178 0.83675 0.83219 0.91744 0.04132 0.07219 0.17183 1.17437 0.81405 0.75073 0.39942 0.87412 0.85783 0.85861 -0.07432 -0.05497 -0.09128 1.17441 0.81405 0.75357 0.55267 0.88804 0.85132 0.86763 0.13942 0.12117 0.21327 1.17439 0.81405 0.75008 0.55609 0.87764 0.86860 0.86390 0.09807 0.21504 0.17230 1.17450 0.81407 0.79007 0.22574 0.80362 0.90486 0.78492 0.09577 0.04428 0.09099 1.17435 0.81412 0.75024 0.53949 0.88339 0.88349 0.86080 0.09372 0.19705 0.14875 1.17433 0.81415 0.74407 0.53406 0.89701 0.86223 0.87428 0.17718 0.12679 0.18626 1.17448 0.81406 0.77595 0.32262 0.77601 0.84886 0.89861 0.02938 0.05498 0.02708 0.51195 0.27409 0.51099 0.25228 0.51640 0.25044 0.51487 0.24136 0.51578 0.24835 0.50229 0.23077 0.48915 0.19875 0.51064 0.23460 0.51314 0.26566 0.48485 0.17280 0.48474 0.16103 0.46111 0.15900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.333360 -0.430214 -0.378135 -0.595827 -0.317558 -0.612497 -0.166476 0.491443 -0.375561 -0.390155 0.271172 -0.345408 -0.390346 0.277976 0.213952 0.236727 0.233159 0.243771 0.235870 0.266940 0.312103 0.254759 0.221199 0.342348 0.354223 0.379894 0.00000 1.18507414e+00 1.18027720e+00 -6.09628453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0122 3.0000 -1.5495 4.5248 -88.6355 -81.7224 -79.0170 -1.3133 -10.9661 -2.1955 -5.5105 1.4026 4.1080 -1.3133 -10.9661 -2.1955 94.9648 21.6658 19.6455 -15.8657 12.2916 -22.9551 28.8763 -8.1078 17.5918 -7.7260 -2789.5978 -904.9006 -345.4790 139.3544 -226.3206 69.0675 -38.3881 -16.0065 -2.7109 -624.3163 -514.6049 -217.4832 34.9870 -30.3609 27.4141 0 -684.4301034 4.852E-9 4.014E-5 -4.0969585,1.04278,3.0541785,-0.9763871,-8.1530078,-1.6323154 C01 [X(C9H12N2O3)] 1.1850741 1.1802772 -0.6096285 @ -0.000006966 0.000027077 -0.000006922 0.000045817 -0.000016336 -0.000013168 0.000002234 -0.000053300 0.000010097 0.000014485 -0.000018875 -0.000076147 0.000068344 0.000007376 -0.000058880 0.000079100 0.000020589 0.000078679 -0.000084957 0.000022538 -0.000045596 0.000015393 -0.000024881 -0.000012723 -0.000063066 0.000060913 -0.000000022 -0.000015407 0.000024445 0.000003546 -0.000040091 0.000022886 0.000113522 0.000105175 -0.000074323 -0.000009616 0.000069723 -0.000009007 -0.000044019 -0.000106816 0.000035601 0.000041724 -0.000005346 0.000001329 0.000010291 -0.000026921 0.000015201 -0.000019496 -0.000004195 0.000005202 -0.000004756 0.000002371 0.000010218 0.000000981 -0.000008788 -0.000008615 0.000013922 -0.000001652 0.000035683 0.000016531 -0.000018479 0.000006998 0.000028847 -0.000019485 0.000017098 0.000000792 -0.000013179 -0.000018264 0.000023322 -0.000010693 -0.000102438 -0.000020641 0.000011139 -0.000013678 -0.000000401 0.000012259 0.000026562 -0.000029866 184.10789999999997 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,4,5,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:26O1OONNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;;s4s6;s6;s8;s8;s1s5s7;s9;s10;s2s12s13;s6;s6;s7;s9;s10;s4;s4;s12;s13;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000256524 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,4,5,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:26O1OONNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;;s4s6;s6;s8;s8;s1s5s7;s9;s10;s2s12s13;s6;s6;s7;s9;s10;s4;s4;s12;s13;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14259.inp" -scrdir="/scratch/" chk=000256524-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 000256524 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 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| 0.000198 0.000060 0.067512 0.026128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.219091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.8275297566 164 384 164 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,4,5,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:26O1OONNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;;s4s6;s6;s8;s8;s1s5s7;s9;s10;s2s12s13;s6;s6;s7;s9;s10;s4;s4;s12;s13;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.482400 0.000000 2.661506 6.283247 0.000000 2.787337 7.975370 4.748556 0.000000 2.281812 5.860089 1.440088 3.582360 0.000000 3.303614 5.771440 4.525316 2.559843 3.322360 0.000000 2.483022 6.541354 3.799088 1.462056 2.477712 1.583168 0.000000 4.064720 4.253400 4.395412 3.897103 3.306316 1.518572 2.594634 0.000000 4.216733 3.698149 4.143437 4.867795 3.475693 2.565834 3.558230 1.421151 0.000000 5.170916 3.751742 5.126741 4.596122 3.957488 2.551746 3.316341 1.419305 2.433179 0.000000 1.284674 6.556693 2.400961 2.400987 1.364743 2.542377 1.530516 3.128963 3.527781 4.049532 0.000000 5.385090 2.402317 4.689829 6.148509 4.236325 3.864942 4.762430 2.469265 1.408699 2.821739 4.642840 0.000000 6.167503 2.479704 5.582371 5.935952 4.641586 3.858155 4.584398 2.469956 2.820813 1.412617 5.054148 2.453438 0.000000 6.254887 1.405896 5.383449 6.599669 4.760365 4.366969 5.180547 2.848879 2.438975 2.442823 5.300196 1.414200 1.416030 0.000000 4.201879 6.261594 5.564012 2.710111 4.285003 1.107933 2.168253 2.167891 3.385781 2.755153 3.464938 4.577466 4.132493 4.872123 0.000000 3.054230 6.259537 4.653270 2.829646 3.685616 1.105536 2.191576 2.180126 2.700317 3.454206 2.722877 4.100087 4.638485 4.890069 1.784377 0.000000 3.326694 6.275520 4.010029 2.117627 2.577884 2.184378 1.110111 2.739887 3.863097 2.965192 2.165020 4.850724 4.165686 4.971460 2.534738 3.084042 0.000000 3.772114 4.566021 3.999891 4.856071 3.563284 2.775161 3.709255 2.180090 1.096456 3.429976 3.416726 2.164974 3.917230 3.428171 3.694137 2.471536 4.280389 0.000000 5.510298 4.641924 5.697565 4.369672 4.387156 2.756428 3.298785 2.181019 3.432231 1.097428 4.343270 3.918998 2.168401 3.432375 2.594382 3.795394 2.735115 4.343836 0.000000 3.742344 8.316186 5.708687 1.021626 4.477383 2.764107 2.115030 4.169869 5.284867 4.734993 3.335935 6.567269 6.132421 6.924292 2.489018 3.076370 2.574162 5.344055 4.335411 0.000000 2.326245 8.493273 4.697544 1.024965 3.768782 3.042885 2.091303 4.410855 5.157490 5.316937 2.454846 6.492108 6.622547 7.125001 3.347450 2.947370 2.956433 4.925644 5.230303 1.723483 0.000000 5.861024 2.595085 4.973174 6.980522 4.818528 4.753226 5.623045 3.466153 2.189139 3.915451 5.289750 1.093858 3.436579 2.166460 5.524212 4.808892 5.797854 2.513345 5.012625 7.457368 7.212665 0.000000 7.088632 2.746960 6.401529 6.634290 5.438229 4.732483 5.344889 3.461296 3.918892 2.181547 5.913318 3.450378 1.098114 2.187492 4.850052 5.597068 4.754300 5.015321 2.495728 6.755765 7.407091 4.343518 0.000000 3.242938 5.125146 2.055982 4.044074 1.019432 3.429669 2.767458 3.052779 3.306670 3.364972 2.150073 3.826099 3.874648 4.081001 4.304026 4.019713 2.500502 3.692969 3.805179 4.817230 4.438681 4.502033 4.576892 0.000000 8.104115 0.989325 6.885088 8.356110 6.363650 6.228048 6.940422 4.729183 4.422055 3.944808 7.085892 3.244924 2.544663 1.987805 6.602357 6.837172 6.534194 5.374644 4.662785 8.636493 8.963718 3.567582 2.389534 5.532754 0.000000 2.022907 7.003552 1.012470 4.517834 1.907681 4.552239 3.800627 4.692866 4.433084 5.621791 2.275164 5.174127 6.229602 6.028714 5.594494 4.471947 4.252619 4.060364 6.165554 5.509216 4.254541 5.416651 7.115299 2.792049 7.660900 0.000000 C9H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,4,5,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:26O1OONNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;;s4s6;s6;s8;s8;s1s5s7;s9;s10;s2s12s13;s6;s6;s7;s9;s10;s4;s4;s12;s13;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1478440 0.4020643 0.3365842 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= 5886 NPrTT= 30220 LenC2= 5456 LenP2D= 18674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.28D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.143985350453 -684.025226318709 0.118759031744 -684.313989887537 -0.288763568828 -684.343853734177 -0.029863846640 -684.422577867185 -0.078724133009 -684.429099309432 -0.006521442247 -684.429726524928 -0.000627215495 -684.429824022008 -0.000097497080 -684.429825965269 -0.000001943261 -684.430021284326 -0.000195319057 -684.430021504739 -0.000000220413 -684.430021588014 -0.000000083275 -684.430021727350 -0.000000139336 -684.430021767005 -0.000000039654 -684.430021768971 -0.000000001966 -684.430021769052 -0.000000000081 -684.430021769080 -0.000000000028 -684.430021769083 -0.000000000003 -684.430021769 18 6.812310881719e+02 -3.361454675132e+03 1.114966035435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.87D+02 6.89D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 8.33D+01 1.71D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 1.99D-01 5.66D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 1.57D-04 9.52D-04. 54 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 1.29D-08 1.38D-05. 3 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 1.75D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 6.33D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.903 -19.070 115.020 19.470 13.326 93.691 276.564 -52.439 213.950 60.649 38.439 190.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1105.300S 2018-02-24T01:20:27.000+01:00 -18.81208 -18.80117 -18.75067 -14.08457 -13.97704 -10.01121 -9.97800 -9.95634 -9.92152 -9.92123 -9.92035 -9.91583 -9.91273 -9.91218 -1.01698 -0.97877 -0.93927 -0.81861 -0.79569 -0.78772 -0.71358 -0.68996 -0.65527 -0.60798 -0.57512 -0.57031 -0.54174 -0.50324 -0.48982 -0.48333 -0.44763 -0.43015 -0.42350 -0.40326 -0.40120 -0.39435 -0.38754 -0.36779 -0.36619 -0.35539 -0.34146 -0.33864 -0.33158 -0.31674 -0.30335 -0.29849 -0.28870 -0.23996 -0.23122 -0.20836 -0.19992 -0.18052 -0.05194 -0.04143 -0.03114 0.00199 0.02373 0.05537 0.06737 0.07741 0.08484 0.09287 0.11241 0.11343 0.13056 0.13463 0.14156 0.15104 0.15875 0.16984 0.17502 0.18416 0.18680 0.21090 0.22069 0.22290 0.23896 0.27127 0.27706 0.29555 0.29944 0.30542 0.31799 0.32566 0.33063 0.34086 0.35264 0.35682 0.36546 0.37146 0.37978 0.39196 0.39402 0.40873 0.41964 0.42788 0.43378 0.44891 0.46090 0.47662 0.48071 0.49191 0.49603 0.53624 0.53925 0.54867 0.56366 0.59057 0.61063 0.61592 0.63111 0.63948 0.65124 0.66814 0.67215 0.69590 0.70529 0.73683 0.74543 0.78083 0.79615 0.82741 0.83375 0.84817 0.86134 0.89129 0.90968 0.93140 0.94952 0.95720 0.97672 0.98892 1.01319 1.02860 1.03379 1.05225 1.06656 1.08733 1.13774 1.15954 1.17725 1.19483 1.30824 1.33428 1.35993 1.44726 1.49960 1.59306 1.69899 1.70977 22.27953 22.42587 22.51402 22.56425 22.59865 22.63089 22.66673 22.68639 22.76704 31.42856 31.48574 41.44208 41.50982 41.54762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.333402 -0.430242 -0.378123 -0.595805 -0.317579 -0.612466 -0.166528 0.491545 -0.375408 -0.390217 0.271275 -0.345309 -0.390555 0.278068 0.213921 0.236696 0.233152 0.243738 0.235814 0.266931 0.312085 0.254736 0.221217 0.342343 0.354224 0.379889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C C C C C C C -0.333402 -0.076017 0.001765 -0.016789 0.024764 -0.161849 0.066624 0.491545 -0.131670 -0.154403 0.271275 -0.090573 -0.169338 0.278068 0.00000 -1.07004069e+00 -1.29135136e+00 -5.96967619e-01 1.55902860e+02 -1.90698917e+01 1.15019623e+02 1.94702084e+01 1.33260019e+01 9.36914576e+01 -9.7846 -5.9253 -0.0007 -0.0006 -0.0005 8.0817 20.5443 32.9374 44.2335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1902 32.8892 44.2202 80.0219 117.6619 178.8059 205.2948 255.7127 276.0940 305.8530 308.3033 323.4732 351.0122 367.4574 404.1089 409.9248 430.8893 443.6279 483.7312 507.7766 542.2687 565.7332 635.9562 662.0810 694.3152 716.6754 763.6162 805.3985 827.3575 838.1659 887.7643 927.5781 948.1646 965.7646 969.3320 992.2979 1003.7208 1094.3216 1118.2832 1139.8161 1146.2009 1169.8981 1178.9264 1213.5065 1221.3246 1248.6016 1281.2343 1304.9953 1321.6391 1332.0630 1387.7410 1398.4692 1425.3670 1463.0551 1502.6007 1504.4312 1556.1835 1594.5977 1624.7091 1630.1852 2960.7993 2985.7101 3056.7466 3106.5009 3129.3218 3133.4903 3172.0856 3257.9571 3470.3757 3582.6987 3601.3613 3610.8821 4.3067 6.4398 6.5965 5.0500 5.2112 6.2610 4.1699 3.0058 2.3457 2.3615 2.4958 3.4037 1.1077 3.2358 3.1035 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