Gaussian 09 GINC-KIMIK2035 CBGUSER 000244143 EM64L-G09RevD.01 19-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 180.11919999999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,14,13,6,5,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.1,13.1/rA:24OO1NN1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2s3;s3;s4s13;s6;s6;s7;s8;s9;s10;s11;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20091.inp" -scrdir="/scratch/" chk=000244143.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 000244143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 13 6 12 12 12 13 22 14 6 7 8 15 16 9 17 10 18 11 19 11 20 21 14 23 24 1.4684 1.3783 1.2126 1.406 1.4774 1.0222 1.154 1.5008 1.402 1.4031 1.1067 1.1069 1.398 1.0887 1.3967 1.0944 1.3985 1.0887 1.3991 1.0892 1.0889 1.4649 1.1282 1.1225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 13 6 6 7 1 1 1 5 5 15 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 3 14 14 23 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 13 22 22 7 8 8 5 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 2 3 3 14 23 24 23 24 24 116.4929 117.8603 118.2931 116.6458 120.2433 119.8328 119.9239 109.4057 100.5478 109.1151 113.8569 112.8553 110.2933 119.8992 120.2766 119.8236 119.9491 119.7343 120.3127 120.1279 119.8753 119.9965 120.1004 119.8589 120.0406 119.9973 120.0112 119.9912 125.1418 107.9341 126.7314 112.5011 109.6085 108.1281 109.7414 109.9802 106.7029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 4 4 14 14 13 13 5 5 -1 -2 180.3206 estimate D2E/DX2|estimate D2E/DX2 180.0082 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 12 12 12 6 6 13 13 22 22 12 12 12 22 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 15 16 2 3 1 2 1 2 14 23 24 14 23 24 1 15 16 1 15 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 -86.0981 153.7842 37.8138 -1.2886 -176.5199 -164.479 20.3868 -15.0919 169.7738 93.969 -28.4216 -144.3771 -55.9198 -178.3104 65.7341 -96.644 14.9482 141.6709 83.4013 -165.0065 -38.2838 -179.4138 0.8548 0.5409 -179.1906 179.54 -1.1806 -0.4148 178.8646 -0.2796 179.9142 179.4531 -0.3531 0.0268 179.8841 -179.2484 0.6089 -0.1086 -179.9271 179.6973 -0.1211 0.2354 -179.9461 -179.6216 0.1968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4994 LenP2D= 17008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.97D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00595 0.00694 0.00854 0.01550 0.01654 0.02066 0.02090 0.02095 0.02104 0.02107 0.02109 0.02112 0.02119 0.02168 0.05512 0.06751 0.06945 0.07057 0.07664 0.07843 0.08372 0.12010 0.14074 0.15822 0.15942 0.15998 0.16000 0.16002 0.16006 0.16035 0.16333 0.21990 0.22001 0.22110 0.23088 0.23386 0.23608 0.24883 0.25185 0.26009 0.29863 0.31270 0.31479 0.32635 0.32978 0.33273 0.33942 0.34548 0.34921 0.34949 0.34959 0.35092 0.35688 0.39637 0.41692 0.41921 0.43567 0.44052 0.45250 0.45791 0.45868 0.49873 0.52936 0.83734 1.26082 RFO step: Lambda=-2.55944379D-08. 1 2 0.00128380 0.00000073 0.00000044 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.85091 2.64179 2.37902 2.61649 2.76217 1.92809 2.25379 2.85761 2.67958 2.68246 2.08074 2.08502 2.66958 2.07324 2.66855 2.07083 2.67293 2.07048 2.67380 2.07038 2.07086 2.80218 2.08998 2.09194 2.01581 2.10590 2.06716 2.10835 2.10145 2.10075 2.08098 1.94783 1.79033 1.87663 1.95646 1.95370 1.93096 2.10344 2.08686 2.09288 2.09930 2.07931 2.10448 2.09350 2.09465 2.09503 2.09727 2.09161 2.09431 2.09187 2.09536 2.09595 2.19351 1.90417 2.18530 1.97424 1.86647 1.94165 1.90719 1.89192 1.87992 3.15174 3.15627 -1.56399 2.62145 0.58488 -0.07447 3.08779 -3.13389 0.02825 -0.05582 3.10631 2.01282 -0.08760 -2.13601 -1.06374 3.11903 1.07062 -1.60140 0.39576 2.57744 1.54019 -2.74584 -0.56417 3.13801 -0.00110 -0.00357 3.14050 -3.13724 -0.01039 0.00434 3.13119 0.00153 3.14023 3.14064 -0.00385 -0.00310 3.14027 -3.12973 0.01364 -0.00024 3.14003 -3.13894 0.00133 0.00102 -3.13925 3.14083 0.00057 0.00001 -0.00002 0.00006 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00007 0.00001 0.00001 -0.00006 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00010 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00009 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00005 0.00000 -0.00005 -0.00005 0.00008 0.00026 0.00000 -0.00040 -0.00037 -0.00041 0.00005 -0.00010 0.00003 -0.00012 -0.00009 -0.00024 0.00059 0.00064 0.00051 0.00072 0.00076 0.00064 0.00076 0.00070 0.00076 0.00073 0.00068 0.00073 -0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00005 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00006 0.00001 -0.00005 0.00004 0.00004 -0.00011 0.00007 -0.00008 0.00001 -0.00013 0.00012 -0.00003 0.00012 -0.00007 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00007 -0.00002 -0.00002 -0.00016 0.00005 0.00005 0.00006 0.00002 -0.00012 -0.00001 -0.00013 -0.00028 -0.00033 0.00035 0.00037 0.00044 0.00046 -0.00001 0.00000 -0.00025 -0.00020 -0.00015 0.00020 0.00026 0.00031 0.00094 0.00108 0.00113 0.00071 0.00085 0.00089 -0.00019 -0.00024 0.00004 -0.00001 0.00022 0.00008 -0.00001 -0.00015 -0.00004 0.00000 0.00002 0.00005 -0.00002 -0.00009 0.00012 0.00006 0.00000 0.00007 -0.00003 0.00004 0.00003 -0.00004 0.00009 0.00002 0.00002 -0.00005 0.00012 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 -0.00006 0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00006 -0.00003 0.00003 0.00005 0.00002 0.00003 -0.00008 0.00008 -0.00008 0.00000 -0.00023 0.00011 0.00001 0.00014 -0.00005 0.00003 -0.00002 -0.00003 0.00005 0.00003 0.00002 -0.00005 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00008 0.00011 -0.00003 -0.00005 -0.00011 0.00005 0.00000 0.00001 0.00009 0.00014 -0.00001 -0.00054 -0.00065 -0.00074 0.00041 0.00027 0.00047 0.00034 -0.00011 -0.00024 0.00034 0.00044 0.00036 0.00092 0.00102 0.00094 0.00170 0.00178 0.00188 0.00144 0.00153 0.00163 -0.00023 -0.00025 0.00002 0.00000 0.00024 0.00012 -0.00001 -0.00013 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00006 0.00011 0.00005 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00008 0.00003 2.85093 2.64174 2.37914 2.61649 2.76217 1.92809 2.25374 2.85760 2.67960 2.68240 2.08075 2.08499 2.66954 2.07323 2.66857 2.07083 2.67295 2.07048 2.67376 2.07038 2.07086 2.80224 2.08995 2.09197 2.01587 2.10592 2.06718 2.10827 2.10153 2.10067 2.08098 1.94760 1.79045 1.87663 1.95660 1.95364 1.93099 2.10342 2.08683 2.09293 2.09933 2.07933 2.10443 2.09352 2.09467 2.09500 2.09724 2.09163 2.09431 2.09188 2.09536 2.09595 2.19343 1.90429 2.18527 1.97419 1.86637 1.94170 1.90719 1.89193 1.88001 3.15188 3.15626 -1.56452 2.62080 0.58414 -0.07406 3.08806 -3.13342 0.02858 -0.05593 3.10607 2.01316 -0.08716 -2.13565 -1.06281 3.12005 1.07157 -1.59970 0.39754 2.57932 1.54163 -2.74431 -0.56254 3.13778 -0.00135 -0.00355 3.14050 -3.13700 -0.01027 0.00433 3.13106 0.00153 3.14024 3.14065 -0.00382 -0.00311 3.14021 -3.12962 0.01369 -0.00025 3.14006 -3.13897 0.00135 0.00104 -3.13927 3.14091 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.004494 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.714935e-08 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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 13 6 12 12 12 13 22 14 6 7 8 15 16 9 17 10 18 11 19 11 20 21 14 23 24 1.5086 1.398 1.2589 1.3846 1.4617 1.0203 1.1927 1.5122 1.418 1.4195 1.1011 1.1033 1.4127 1.0971 1.4121 1.0958 1.4145 1.0957 1.4149 1.0956 1.0959 1.4828 1.106 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 12 13 6 6 7 1 1 1 5 5 15 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 3 14 14 23 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 13 22 22 7 8 8 5 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 2 3 3 14 23 24 23 24 24 115.4975 120.6594 118.4393 120.7995 120.4044 120.3642 119.2314 111.6023 102.5785 107.5227 112.0971 111.9385 110.6357 120.5183 119.5682 119.9133 120.2809 119.1358 120.5779 119.9489 120.0147 120.0362 120.1648 119.8402 119.995 119.8553 120.0554 120.0892 125.6788 109.1011 125.2085 113.1157 106.941 111.2481 109.2741 108.3991 107.7114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 4 14 13 5 -1 180.5816 -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 12 12 12 6 6 13 13 22 22 12 12 12 22 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 15 16 2 3 1 2 1 2 14 23 24 14 23 24 1 15 16 1 15 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 -89.6099 150.1981 33.5113 -4.2666 176.9172 -179.5585 1.6185 -3.1983 177.9786 115.3262 -5.0188 -122.3841 -60.9475 178.7074 61.3422 -91.7532 22.6756 147.6762 88.2461 -157.325 -32.3245 179.7949 -0.0631 -0.2045 179.9375 -179.7505 -0.5954 0.2489 179.4039 0.0879 179.9222 179.9454 -0.2204 -0.1775 179.9244 -179.3202 0.7817 -0.0135 179.9105 -179.8478 0.0763 0.0584 -179.8656 179.9564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:11,9,10,7,8,14,13,6,5,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.1,13.1/rA:24OO1NN1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2s3;s3;s4s13;s6;s6;s7;s8;s9;s10;s11;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300902 0.000000 2.251625 2.342289 0.000000 5.054368 4.568671 3.466498 0.000000 2.423452 3.307623 4.342171 6.135553 0.000000 1.468393 2.750414 3.620520 6.201803 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-1.76367 1.00524 -0.03631 -0.99718 -0.49816 0.07424 0.32666 -0.17909 -0.20365 -0.39312 -0.06276 0.07812 0.10786 -0.08677 -0.07488 -0.08519 -0.11317 0.00238 -0.00179 -0.08721 -0.02256 0.00235 0.01052 -0.00112 0.00778 -0.02914 -0.02798 0.00374 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13233 0.85935 0.94815 0.87547 1.03423 1.19348 1.21597 0.21506 0.37621 0.41277 1.13243 0.85926 0.96913 0.83680 1.25386 1.10165 1.06622 0.42234 0.32934 0.28271 1.15919 0.83117 0.82653 0.72017 0.99984 1.05060 1.04905 0.17715 0.28851 0.26486 1.16037 0.82963 0.95090 0.72476 0.82650 0.93562 0.97843 0.20473 0.18151 0.18022 1.17435 0.81400 0.75913 0.34263 0.86460 0.90905 0.83745 -0.00531 -0.20732 0.03012 1.17438 0.81407 0.74404 0.71049 0.74819 0.95950 0.89828 0.07367 0.20021 0.18573 1.17438 0.81404 0.75513 0.53135 0.86514 0.93667 0.82335 0.11818 0.21299 0.17980 1.17437 0.81400 0.75482 0.55130 0.88286 0.91262 0.83012 0.17395 0.03270 0.22946 1.17439 0.81413 0.75639 0.50752 0.87525 0.91516 0.83190 0.16806 -0.02351 0.20704 1.17439 0.81411 0.75632 0.51221 0.86089 0.93997 0.82110 0.05208 0.16139 0.14451 1.17440 0.81414 0.75730 0.51886 0.87168 0.92413 0.82169 0.14371 0.05684 0.15214 1.17446 0.81437 0.80293 0.11171 0.83160 0.81731 0.85039 0.05772 0.10955 0.09649 1.17425 0.81435 0.72734 0.67536 0.89199 0.84223 0.92873 0.12810 0.10451 0.14243 1.17460 0.81386 0.78620 0.28862 0.80171 0.86413 0.88355 0.20646 0.16390 0.14329 0.51366 0.26196 0.50856 0.24691 0.51957 0.24210 0.51132 0.20692 0.51932 0.24931 0.51879 0.24755 0.51901 0.24671 0.48919 0.18363 0.48844 0.22253 0.49922 0.23400 0.0248 -2.7618 0.6677 2.8415 -67.7189 -80.2699 -89.1491 6.4761 -5.6848 7.4930 11.3271 -1.2239 -10.1031 6.4761 -5.6848 7.4930 -74.3289 -10.1383 54.4382 18.0276 -11.6546 -0.7798 8.5517 -25.8556 29.7393 -23.5706 -3004.8211 -751.9808 -640.7832 122.0250 -268.7856 81.7911 158.8512 -183.0307 170.4585 -673.8697 -695.8198 -255.2650 115.0208 -86.0715 72.6124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,9,10,7,8,14,13,6,5,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.1,13.1/rA:24OO1NN1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2s3;s3;s4s13;s6;s6;s7;s8;s9;s10;s11;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364778 0.000000 2.266765 2.347753 0.000000 5.463307 4.896934 3.517125 0.000000 2.498498 3.463034 4.395926 6.843797 0.000000 1.508637 2.803626 3.657388 6.700307 1.512185 0.000000 3.365366 4.788753 5.309965 7.576733 1.417973 2.543177 0.000000 3.334594 3.340962 4.721106 6.655728 1.419498 2.543975 2.447751 0.000000 4.602773 5.741167 6.316403 8.083955 2.457796 3.843215 1.412680 2.828634 0.000000 4.578196 4.600859 5.827915 7.225672 2.455732 3.841645 2.824064 1.412135 2.448517 0.000000 5.101171 5.664998 6.542284 7.922266 2.838884 4.351065 2.447739 2.450328 1.414453 1.414915 0.000000 1.397976 1.258925 1.384586 4.514974 3.264736 2.458879 4.378942 3.565170 5.444355 4.811823 5.625605 0.000000 3.652746 2.865108 1.461677 2.675413 5.573998 4.922990 6.578437 5.615672 7.470239 6.635909 7.496856 2.473379 0.000000 4.549471 3.890283 2.457066 1.192652 6.161869 5.819580 7.019171 6.061948 7.696458 6.832519 7.612929 3.497143 1.482848 0.000000 2.052285 3.757904 4.289802 7.488211 2.179856 1.101079 2.687908 3.440522 4.086048 4.614515 4.873496 3.259439 5.646872 6.594257 0.000000 2.120304 2.417236 3.878937 6.949318 2.179628 1.103344 3.411575 2.721940 4.595181 4.107184 4.873053 2.540029 4.946958 5.987300 1.812744 0.000000 3.446573 5.283220 5.499601 7.981930 2.179365 2.747057 1.097113 3.441673 2.178332 3.921177 3.441587 4.682260 6.875268 7.386478 2.461604 3.729158 0.000000 3.380296 2.636147 4.430773 6.346536 2.174985 2.739604 3.437248 1.095837 3.924392 2.183898 3.446764 3.217956 5.127087 5.672627 3.767696 2.522267 4.341815 0.000000 5.420829 6.760745 7.143475 8.822608 3.449173 4.719979 2.178213 3.924282 1.095652 3.442037 2.180040 6.364278 8.338002 8.501336 4.781938 5.542141 2.507872 5.020038 0.000000 5.383795 4.976691 6.363183 7.381590 3.446872 4.718203 3.919664 2.175803 3.441636 1.095600 2.179970 5.383616 6.972533 7.068988 5.571209 4.814732 5.016776 2.514791 4.347874 0.000000 6.162069 6.645490 7.495313 8.557344 3.934735 5.446917 3.441092 3.443064 2.180412 2.181191 1.095852 6.637999 8.379764 8.365985 5.949548 5.948913 4.347091 4.353146 2.511722 2.512035 0.000000 2.366998 3.232399 1.020303 3.730223 4.595722 3.871239 5.272881 5.143407 6.298403 6.188403 6.703685 2.074518 2.169049 2.837758 4.304985 4.320586 5.293152 5.047674 7.007272 6.830556 7.645322 0.000000 3.863593 2.358071 2.074068 3.219863 5.511496 4.887278 6.674662 5.342895 7.534622 6.382546 7.408037 2.495477 1.105968 2.122423 5.722074 4.687560 7.093830 4.668205 8.486321 6.598585 8.285601 3.010101 0.000000 4.293112 3.646394 2.129504 3.196389 6.442369 5.613510 7.428835 6.594809 8.406194 7.677047 8.518388 3.224707 1.107009 2.112002 6.210388 5.594974 7.616942 6.090214 9.246985 8.042134 9.427003 2.579718 1.787054 0.000000 1.1858742 0.3249774 0.2925837 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4945 LenP2D= 16734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.922170708441 -645.851247503379 0.070923205063 -646.084335094949 -0.233087591571 -646.108070304619 -0.023735209669 -646.161597681737 -0.053527377118 -646.164434705242 -0.002837023505 -646.164623824633 -0.000189119391 -646.164664069821 -0.000040245189 -646.164673890899 -0.000009821078 -646.164622332711 0.000051558189 -646.164622534023 -0.000000201313 -646.164622557488 -0.000000023464 -646.164622644785 -0.000000087298 -646.164622659501 -0.000000014716 -646.164622661345 -0.000000001843 -646.164622661388 -0.000000000043 -646.164622661403 -0.000000000015 -646.164622661412 -0.000000000009 -646.164622661 18 6.436453355988e+02 -3.131726702708e+03 1.029990800891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.77548367e-03 -1.08659360e+00 2.62683088e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008612575 -0.009923150 -0.012913852 -0.000526337 0.042413532 0.047169447 0.002146016 0.017471630 0.003833282 0.014595066 0.057191482 -0.066372072 -0.001407246 -0.009451911 0.007263864 0.004732040 -0.010471032 0.004208929 0.001390085 -0.004925578 -0.002161165 -0.006349236 0.006027763 0.008387720 0.007280742 -0.003300427 -0.007519866 -0.001075115 0.009555930 0.002214747 0.007112892 0.007323809 -0.003595347 -0.017993505 -0.041232062 -0.045351017 -0.012314497 -0.011834753 0.015950991 -0.015403111 -0.048964819 0.059920406 0.005397884 0.004286732 0.003491235 0.000580412 0.000578472 -0.001562004 -0.000019772 -0.005401472 -0.000652027 0.000444700 -0.000811061 0.000571913 0.003632316 -0.001170602 -0.003007577 -0.000177510 0.004165619 0.001301097 0.003316338 0.003097317 -0.001602705 0.002470774 -0.003186606 0.002491241 0.003137530 -0.008362060 -0.011975188 0.007642107 0.006923249 -0.000092053 0.066372072 0.018539493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.177553986551 -646.177606030370 -0.000052043819 -646.177605736317 0.000000294053 -646.177606267876 -0.000000531559 -646.177606421438 -0.000000153561 -646.177606429061 -0.000000007623 -646.177606429916 -0.000000000855 -646.177606430015 -0.000000000099 -646.177606430029 -0.000000000014 -646.177606430 9 6.430073712549e+02 -3.093884363549e+03 1.011452623413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -18.810706 -18.760691 -14.053911 -14.029901 -10.060830 -9.996049 -9.964675 -9.962093 -9.922222 -9.914438 -9.913823 -9.913232 -9.911582 -9.909638 -1.019035 -0.938503 -0.881151 -0.847346 -0.784461 -0.723048 -0.697874 -0.680446 -0.635577 -0.566582 -0.553802 -0.542162 -0.517994 -0.485866 -0.469107 -0.462959 -0.427288 -0.424224 -0.420373 -0.403035 -0.396512 -0.380509 -0.373626 -0.368208 -0.333175 -0.319479 -0.317341 -0.315784 -0.312353 -0.304555 -0.301484 -0.260599 -0.246378 -0.244213 -0.232408 -0.230449 -0.056326 -0.043901 -0.038350 -0.021632 -0.018597 0.049645 0.057130 0.075577 0.091394 0.095747 0.097918 0.123181 0.126623 0.132291 0.134461 0.147850 0.152756 0.156056 0.165320 0.168051 0.178733 0.183992 0.217329 0.222720 0.232786 0.252958 0.260919 0.271431 0.274907 0.277676 0.286571 0.297878 0.312152 0.314305 0.318437 0.336086 0.339554 0.343029 0.352033 0.361492 0.365844 0.373970 0.388834 0.394438 0.396876 0.414066 0.419727 0.436908 0.443211 0.460549 0.466671 0.478632 0.488164 0.508990 0.520527 0.556854 0.580019 0.591532 0.601128 0.610946 0.619455 0.633722 0.660036 0.683596 0.693216 0.716748 0.725975 0.773174 0.784163 0.790767 0.812041 0.834231 0.838792 0.874202 0.903239 0.908623 0.938589 0.949619 0.967889 0.994631 1.009355 1.024825 1.064077 1.106130 1.113519 1.141730 1.172857 1.214783 1.248829 1.280408 1.311298 1.328155 1.392715 1.479377 1.652688 1.726664 22.284491 22.344331 22.423099 22.514069 22.547282 22.574388 22.588168 22.647220 22.666006 22.768958 31.446074 31.467010 41.506296 41.524003 29.116186 29.117678 22.045954 22.047926 15.959629 15.958482 15.958030 15.950022 15.955454 15.955136 15.956153 15.956089 15.955877 15.954812 2.406605 2.754267 2.028879 2.253041 1.503126 1.612901 1.685107 1.608207 1.712321 1.686373 1.429897 1.531482 1.556104 1.521152 1.130396 1.370102 1.344176 1.379586 1.506270 1.522524 1.882794 1.251058 1.416849 1.574420 1.231675 1.647858 1.565574 1.834233 1.592314 1.469880 1.483410 2.280760 2.190010 2.179936 1.159580 1.313388 1.595350 1.379954 1.864314 1.739959 2.358630 2.149506 1.461108 1.473137 1.269644 1.966539 1.450083 1.439414 1.221591 1.499046 1.205927 1.202685 1.299907 1.232361 1.537368 1.402800 1.584104 1.821723 0.942921 1.222378 1.499468 1.574627 1.325219 1.455639 1.356836 1.370275 1.824067 1.574391 2.054081 1.594410 1.504566 1.698699 1.871098 1.771289 1.622099 1.662505 1.640355 1.780452 1.604837 1.607398 1.797179 1.758831 1.846769 2.161208 2.057702 2.236134 1.758728 2.455166 1.791682 2.580357 2.034720 2.114985 2.266636 2.283000 2.151205 2.328392 2.936593 2.089918 1.969365 2.093579 2.204251 2.795878 2.924428 2.661202 2.584875 2.880222 2.839739 2.895090 3.004308 3.593193 2.946248 2.930597 2.954996 2.930256 2.914668 2.901552 2.817820 3.013519 2.613735 2.664412 2.700269 3.008290 2.597049 3.028287 2.782133 3.843350 2.776889 2.910311 3.519712 2.933811 5.136104 5.169162 57.409331 57.397533 57.414742 57.409747 57.406494 57.386344 57.398092 57.386992 57.395380 57.381223 80.073079 80.062980 105.845407 105.846779 6.430073712549D+02 PT1637.500S 2018-01-19T18:19:58.000+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 O O N N C C C C C C C C C C H H H H H H H H H H -0.263013 -0.253733 -0.367063 0.027328 0.481296 -0.508553 -0.411027 -0.356199 -0.226344 -0.236956 -0.234908 0.333482 -0.429284 -0.126337 0.224384 0.244525 0.238334 0.281763 0.231366 0.233669 0.234286 0.327181 0.289025 0.266781 0.00000 -9.99605 -9.96467 -9.96209 -9.92222 -9.91444 -9.91382 -9.91323 -9.91158 -9.90964 -1.01903 -0.93850 -0.88115 -0.84735 -0.78446 -0.72305 -0.69787 -0.68045 -0.63558 -0.56658 -0.55380 -0.54216 -0.51799 -0.48587 -0.46911 -0.46296 -0.42729 -0.42422 -0.42037 -0.40304 -0.39651 -0.38051 -0.37363 -0.36821 -0.33317 -0.31948 -0.31734 -0.31578 -0.31235 -0.30456 -0.30148 -0.26060 -0.24638 -0.24421 -0.23241 -0.23045 -0.05633 -0.04390 -0.03835 -0.02163 -0.01860 0.04964 0.05713 0.07558 0.09139 0.09575 0.09792 0.12318 0.12662 0.13229 0.13446 0.14785 0.15276 0.15606 0.16532 0.16805 0.17873 0.18399 0.21733 0.22272 0.23279 0.25296 0.26092 0.27143 0.27491 0.27768 0.28657 0.29788 0.31215 0.31430 0.31844 0.33609 0.33955 0.34303 0.35203 0.36149 0.36584 0.37397 0.38883 0.39444 0.39688 0.41407 0.41973 0.43691 0.44321 0.46055 0.46667 0.47863 0.48816 0.50899 0.52053 0.55685 0.58002 0.59153 0.60113 0.61095 0.61946 0.63372 0.66004 0.68360 0.69322 0.71675 0.72597 0.77317 0.78416 0.79077 0.81204 0.83423 0.83879 0.87420 0.90324 0.90862 0.93859 0.94962 0.96789 0.99463 1.00936 1.02483 1.06408 1.10613 1.11352 1.14173 1.17286 1.21478 1.24883 1.28041 1.31130 1.32816 1.39271 1.47938 1.65269 1.72666 22.28449 22.34433 22.42310 22.51407 22.54728 22.57439 22.58817 22.64722 22.66601 22.76896 31.44607 31.46701 41.50630 41.52400 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 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 -18.81071 -18.76069 -14.05391 -14.02990 -10.06083 -9.99605 -9.96467 -9.96209 -9.92222 -9.91444 -9.91382 -9.91323 -9.91158 -9.90964 -1.01903 -0.93850 -0.88115 -0.84735 -0.78446 -0.72305 -0.69787 -0.68045 -0.63558 -0.56658 -0.55380 -0.54216 -0.51799 -0.48587 -0.46911 -0.46296 -0.42729 -0.42422 -0.42037 -0.40304 -0.39651 -0.38051 -0.37363 -0.36821 -0.33317 -0.31948 -0.31734 -0.31578 -0.31235 -0.30456 -0.30148 -0.26060 -0.24638 -0.24421 -0.23241 -0.23045 -0.05633 -0.04390 -0.03835 -0.02163 -0.01860 0.04964 0.05713 0.07558 0.09139 0.09575 0.09792 0.12318 0.12662 0.13229 0.13446 0.14785 0.15276 0.15606 0.16532 0.16805 0.17873 0.18399 0.21733 0.22272 0.23279 0.25296 0.26092 0.27143 0.27491 0.27768 0.28657 0.29788 0.31215 0.31430 0.31844 0.33609 0.33955 0.34303 0.35203 0.36149 0.36584 0.37397 0.38883 0.39444 0.39688 0.41407 0.41973 0.43691 0.44321 0.46055 0.46667 0.47863 0.48816 0.50899 0.52053 0.55685 0.58002 0.59153 0.60113 0.61095 0.61946 0.63372 0.66004 0.68360 0.69322 0.71675 0.72597 0.77317 0.78416 0.79077 0.81204 0.83423 0.83879 0.87420 0.90324 0.90862 0.93859 0.94962 0.96789 0.99463 1.00936 1.02483 1.06408 1.10613 1.11352 1.14173 1.17286 1.21478 1.24883 1.28041 1.31130 1.32816 1.39271 1.47938 1.65269 1.72666 22.28449 22.34433 22.42310 22.51407 22.54728 22.57439 22.58817 22.64722 22.66601 22.76896 31.44607 31.46701 41.50630 41.52400 0.58055 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08848 0.08872 0.01668 -0.00674 0.01035 0.00082 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13240 0.85930 0.95089 0.89083 1.02034 1.18728 1.20622 0.23499 0.38398 0.41845 1.13251 0.85920 0.97134 0.85810 1.24086 1.08963 1.05485 0.44532 0.35593 0.29164 1.15908 0.83129 0.82018 0.69326 0.99472 1.09360 1.04220 0.15707 0.32761 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0.25321 0.48672 0.17422 0.49506 0.21116 0.50550 0.22793 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.284670 -0.299374 -0.376662 -0.004407 0.469499 -0.481729 -0.384595 -0.363279 -0.224385 -0.225853 -0.230370 0.347211 -0.394820 -0.109151 0.224460 0.246563 0.232649 0.269714 0.228461 0.230171 0.231165 0.339055 0.293777 0.266572 0.00000 3.56139599e-01 -1.24136850e+00 2.97288305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9052 -3.1552 0.7556 3.3684 -71.5522 -80.0852 -89.9260 10.7594 -8.5641 7.8976 8.9689 0.4359 -9.4049 10.7594 -8.5641 7.8976 -33.0016 -13.0400 57.7864 25.9808 -31.2469 19.1468 21.7407 -26.6348 31.6024 -28.3421 -3587.9606 -728.3274 -663.4244 265.6256 -450.4634 129.4852 149.8960 -270.3738 165.0891 -774.3674 -841.6638 -254.4042 157.4402 -119.8126 101.5277 0 -646.1776064 7.4E-9 1.981E-5 6.6681919,0.3240917,-6.9922836,7.9993169,-6.3672341,5.8716961 C01 [X(C10H10N2O2)] 0.3561396 -1.2413685 0.2972883 @ -0.000002396 0.000055309 0.000000540 0.000004954 0.000049236 0.000049417 -0.000009881 0.000005919 0.000020812 0.000005101 -0.000020168 0.000017821 -0.000000135 0.000005380 0.000001374 -0.000001301 -0.000029852 0.000025711 0.000003198 -0.000000190 -0.000018931 -0.000005014 -0.000038006 0.000003421 -0.000009491 -0.000023258 0.000000509 0.000015281 0.000013760 -0.000011071 -0.000000515 -0.000001226 0.000002040 0.000010667 -0.000063839 -0.000058881 -0.000011196 0.000001822 0.000013455 0.000004803 0.000041469 -0.000041743 -0.000001521 -0.000002658 0.000027228 -0.000004920 0.000016515 -0.000005664 -0.000006931 -0.000008869 0.000011931 0.000004413 0.000009271 -0.000004341 -0.000000329 -0.000013377 -0.000000169 0.000007315 -0.000003077 -0.000013196 0.000004980 -0.000012951 -0.000009683 -0.000012962 0.000008743 0.000004757 0.000010598 0.000001690 -0.000015995 -0.000004717 0.000008358 0.000000657 180.11919999999992 AuxInfo=1/0/N:11,9,10,7,8,14,13,6,5,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.1,13.1/rA:24OO1NN1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2s3;s3;s4s13;s6;s6;s7;s8;s9;s10;s11;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000244143 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,14,13,6,5,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.1,13.1/rA:24OO1NN1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2s3;s3;s4s13;s6;s6;s7;s8;s9;s10;s11;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20789.inp" -scrdir="/scratch/" chk=000244143-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000174 0.000051 0.097194 0.035105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.255330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.2467794496 160 376 160 50 50 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 24 24 24 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 0 180.11919999999992 AuxInfo=1/0/N:11,9,10,7,8,14,13,6,5,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.1,13.1/rA:24OO1NN1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2s3;s3;s4s13;s6;s6;s7;s8;s9;s10;s11;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364778 0.000000 2.266765 2.347752 0.000000 5.463307 4.896933 3.517125 0.000000 2.498498 3.463034 4.395926 6.843797 0.000000 1.508638 2.803627 3.657389 6.700306 1.512184 0.000000 3.365366 4.788754 5.309965 7.576732 1.417974 2.543176 0.000000 3.334594 3.340962 4.721106 6.655727 1.419498 2.543974 2.447751 0.000000 4.602773 5.741167 6.316404 8.083955 2.457796 3.843214 1.412680 2.828634 0.000000 4.578196 4.600859 5.827916 7.225672 2.455732 3.841644 2.824064 1.412135 2.448516 0.000000 5.101171 5.664998 6.542284 7.922266 2.838884 4.351065 2.447739 2.450328 1.414453 1.414915 0.000000 1.397976 1.258925 1.384586 4.514973 3.264736 2.458880 4.378942 3.565170 5.444355 4.811823 5.625605 0.000000 3.652747 2.865108 1.461678 2.675412 5.573998 4.922991 6.578437 5.615673 7.470240 6.635910 7.496857 2.473379 0.000000 4.549471 3.890283 2.457065 1.192652 6.161869 5.819580 7.019171 6.061948 7.696459 6.832519 7.612929 3.497143 1.482848 0.000000 2.052285 3.757904 4.289802 7.488211 2.179855 1.101078 2.687907 3.440521 4.086047 4.614514 4.873495 3.259439 5.646873 6.594257 0.000000 2.120304 2.417236 3.878937 6.949318 2.179628 1.103344 3.411575 2.721940 4.595181 4.107184 4.873053 2.540028 4.946959 5.987300 1.812744 0.000000 3.446573 5.283220 5.499601 7.981929 2.179365 2.747056 1.097113 3.441673 2.178332 3.921177 3.441587 4.682259 6.875268 7.386478 2.461603 3.729158 0.000000 3.380297 2.636147 4.430773 6.346536 2.174985 2.739605 3.437248 1.095837 3.924392 2.183898 3.446764 3.217957 5.127088 5.672627 3.767696 2.522268 4.341815 0.000000 5.420828 6.760745 7.143475 8.822608 3.449173 4.719978 2.178213 3.924282 1.095652 3.442036 2.180040 6.364278 8.338002 8.501336 4.781936 5.542141 2.507872 5.020038 0.000000 5.383795 4.976691 6.363183 7.381589 3.446871 4.718203 3.919663 2.175803 3.441636 1.095600 2.179970 5.383616 6.972533 7.068987 5.571208 4.814732 5.016776 2.514791 4.347874 0.000000 6.162069 6.645490 7.495313 8.557344 3.934736 5.446917 3.441091 3.443064 2.180412 2.181191 1.095852 6.637999 8.379764 8.365985 5.949548 5.948913 4.347091 4.353145 2.511723 2.512036 0.000000 2.366998 3.232399 1.020304 3.730223 4.595722 3.871240 5.272882 5.143407 6.298403 6.188404 6.703685 2.074519 2.169049 2.837759 4.304985 4.320586 5.293152 5.047675 7.007272 6.830556 7.645322 0.000000 3.863593 2.358070 2.074068 3.219863 5.511495 4.887278 6.674662 5.342895 7.534622 6.382546 7.408037 2.495476 1.105968 2.122423 5.722074 4.687560 7.093829 4.668205 8.486321 6.598585 8.285601 3.010101 0.000000 4.293112 3.646393 2.129503 3.196389 6.442368 5.613510 7.428835 6.594808 8.406194 7.677047 8.518387 3.224707 1.107008 2.112002 6.210388 5.594973 7.616941 6.090214 9.246985 8.042133 9.427003 2.579718 1.787054 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:11,9,10,7,8,14,13,6,5,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.1,13.1/rA:24OO1NN1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2s3;s3;s4s13;s6;s6;s7;s8;s9;s10;s11;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1858743 0.3249774 0.2925836 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= 5460 NPrTT= 28290 LenC2= 4945 LenP2D= 16734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.940570671915 -645.808729629344 0.131841042571 -646.096795692898 -0.288066063554 -646.129693580416 -0.032897887518 -646.169843168074 -0.040149587658 -646.177227715686 -0.007384547611 -646.177604678403 -0.000376962718 -646.177627999160 -0.000023320756 -646.177629651671 -0.000001652511 -646.177616903761 0.000012747910 -646.177616662247 0.000000241514 -646.177617162261 -0.000000500014 -646.177617215976 -0.000000053715 -646.177617251332 -0.000000035357 -646.177617254455 -0.000000003122 -646.177617254652 -0.000000000197 -646.177617254689 -0.000000000038 -646.177617255 17 6.430073075614e+02 -3.093884426964e+03 1.011452722698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 1.85D+02 5.69D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.25D+02 3.59D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 1.02D+00 1.24D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 4.33D-04 2.02D-03. 52 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 1.11D-07 2.98D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 7.58D-12 3.35D-07. 3 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.47D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.530 8.977 116.049 -10.022 6.498 103.534 203.123 23.497 224.734 -26.561 18.431 220.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT938.400S 2018-01-19T18:24:06.000+01:00 -18.81071 -18.76068 -14.05389 -14.02990 -10.06083 -9.99605 -9.96467 -9.96209 -9.92223 -9.91444 -9.91383 -9.91324 -9.91158 -9.90965 -1.01903 -0.93850 -0.88114 -0.84734 -0.78447 -0.72305 -0.69787 -0.68045 -0.63558 -0.56658 -0.55380 -0.54216 -0.51799 -0.48586 -0.46911 -0.46296 -0.42729 -0.42422 -0.42037 -0.40304 -0.39651 -0.38051 -0.37362 -0.36821 -0.33317 -0.31948 -0.31734 -0.31578 -0.31235 -0.30455 -0.30149 -0.26060 -0.24637 -0.24421 -0.23241 -0.23045 -0.05632 -0.04391 -0.03835 -0.02163 -0.01860 0.04965 0.05713 0.07558 0.09140 0.09573 0.09792 0.12318 0.12662 0.13229 0.13445 0.14786 0.15277 0.15604 0.16532 0.16805 0.17870 0.18397 0.21732 0.22269 0.23280 0.25292 0.26092 0.27147 0.27492 0.27767 0.28655 0.29792 0.31215 0.31423 0.31845 0.33606 0.33955 0.34299 0.35200 0.36150 0.36586 0.37395 0.38880 0.39443 0.39686 0.41406 0.41971 0.43692 0.44320 0.46054 0.46666 0.47864 0.48820 0.50900 0.52054 0.55686 0.58004 0.59155 0.60111 0.61096 0.61945 0.63377 0.66001 0.68364 0.69328 0.71673 0.72595 0.77318 0.78412 0.79078 0.81203 0.83423 0.83879 0.87419 0.90324 0.90863 0.93858 0.94962 0.96787 0.99464 1.00930 1.02481 1.06407 1.10612 1.11351 1.14173 1.17286 1.21479 1.24883 1.28042 1.31132 1.32815 1.39270 1.47938 1.65266 1.72663 22.28449 22.34434 22.42311 22.51407 22.54728 22.57440 22.58817 22.64722 22.66600 22.76895 31.44609 31.46701 41.50629 41.52401 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.284638 -0.299279 -0.376599 -0.004447 0.469637 -0.481712 -0.384713 -0.363307 -0.224385 -0.225879 -0.230326 0.346998 -0.394946 -0.109077 0.224430 0.246581 0.232688 0.269739 0.228451 0.230198 0.231144 0.339047 0.293813 0.266583 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 N N C C C C C C C C C C -0.284638 -0.299279 -0.037552 -0.004447 0.469637 -0.010702 -0.152025 -0.093569 0.004066 0.004319 0.000818 0.346998 0.165450 -0.109077 0.00000 4.49581852e-01 -1.17870295e+00 -4.06305752e-01 1.39529537e+02 8.97660945e+00 1.16049173e+02 -1.00215405e+01 6.49840353e+00 1.03533515e+02 -6.2063 -3.7456 -0.0008 -0.0007 -0.0006 9.7870 20.7589 24.6543 51.8274 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 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 20.6414 24.5674 51.6531 64.9580 82.8064 154.2443 182.1580 224.0140 271.6423 298.8577 349.6588 357.4464 403.4152 424.0723 497.1623 555.1371 581.9500 604.5499 617.6840 641.8699 699.0221 705.8782 758.0308 816.0659 832.5703 858.4412 903.9459 922.2343 938.3305 973.8330 982.8653 990.3432 1001.7993 1023.4029 1027.7091 1091.8016 1122.4764 1174.0684 1189.7971 1200.9083 1223.5517 1239.0813 1250.1605 1331.7311 1343.6527 1352.4336 1386.4699 1443.2146 1446.5681 1462.1327 1484.6922 1487.8249 1595.2380 1614.9855 1653.4308 2201.0714 2993.5082 3039.0607 3055.8123 3113.7324 3119.8917 3129.2220 3141.2698 3152.3317 3166.0995 3578.6974 6.5902 4.8610 4.0015 6.8933 9.4136 6.2043 3.8983 5.6863 5.9769 5.1015 3.6107 2.4056 2.8119 3.9743 4.5761 1.4777 2.7049 4.3089 6.2773 5.5051 5.1917 2.2205 2.1399 3.5339 4.3308 1.2481 4.0060 3.5249 1.7274 1.8055 1.4142 5.4814 1.3373 2.5663 2.2321 1.5190 5.8846 1.0543 1.1417 2.0870 2.8174 1.1568 1.1323 1.2579 1.2407 1.2840 8.0606 2.1837 1.0744 1.1338 2.1804 1.9592 6.0975 6.0556 8.6787 12.4017 1.0609 1.0586 1.0992 1.1072 1.0876 1.0871 1.0919 1.0964 1.1016 1.0780 0.0017 0.0017 0.0063 0.0171 0.0380 0.0870 0.0762 0.1681 0.2598 0.2685 0.2601 0.1811 0.2696 0.4211 0.6664 0.2683 0.5397 0.9279 1.4111 1.3363 1.4947 0.6519 0.7245 1.3866 1.7687 0.5419 1.9286 1.7663 0.8961 1.0088 0.8049 3.1675 0.7908 1.5836 1.3890 1.0669 4.3684 0.8562 0.9522 1.7734 2.4851 1.0464 1.0427 1.3144 1.3198 1.3838 9.1293 2.6798 1.3246 1.4281 2.8318 2.5552 9.1423 9.3056 13.9791 35.3997 5.6010 5.7608 6.0473 6.3246 6.2372 6.2719 6.3483 6.4190 6.5062 8.1346 0.6367 2.1681 3.3132 8.5772 4.2982 3.4301 4.3573 3.7695 8.5949 12.0117 0.4580 19.4051 0.0732 0.3703 13.0748 119.9522 26.3695 17.5217 0.2320 4.9699 21.6591 63.0863 70.2314 10.4569 14.7777 0.3408 30.4794 122.2528 15.8831 11.7892 0.8944 0.2018 0.4255 59.4442 2.6291 7.5483 89.2769 0.0162 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