Gaussian 09 GINC-KIMIK2066 CBGUSER 000056154 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26OONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s3;s1s3s4;s2s7;s7;s9;s10;s11s12;s2;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1110.inp" -scrdir="/scratch/" chk=000056154.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000056154 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 14 14 12 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 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 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 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 R27 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 14 14 14 5 8 9 14 7 8 19 6 8 6 15 16 17 18 9 10 11 12 20 13 21 13 22 23 24 25 26 1.4187 1.3642 1.363 1.4258 1.4118 1.3622 1.0161 1.4657 1.297 1.5085 1.095 1.0937 1.0956 1.0941 1.395 1.3949 1.395 1.3949 1.0848 1.3948 1.0867 1.3947 1.0862 1.086 1.0945 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 5 9 7 7 8 6 1 1 1 6 6 15 4 4 4 5 5 17 3 3 9 1 1 3 2 2 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 24 24 25 1 2 3 3 3 4 5 5 5 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 14 14 14 14 14 14 8 14 8 19 19 8 6 15 16 15 16 16 5 17 18 17 18 18 9 10 10 3 4 4 7 11 11 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 104.8889 117.0019 127.6044 114.2258 117.6382 104.1449 104.1463 108.7941 110.4147 112.1411 112.2589 108.9658 104.9961 109.2953 111.5874 111.2175 111.5917 108.1479 120.6058 119.3979 119.9963 113.7404 118.1091 128.1497 120.9129 119.0963 119.9908 120.002 122.5775 117.3626 120.0057 120.4085 119.5857 120.0037 120.0291 119.9641 120.0015 119.9978 120.0005 110.7886 110.4546 108.2492 110.0463 108.609 108.6265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 14 14 9 9 9 8 8 19 19 7 7 19 19 8 8 8 6 6 1 1 1 15 15 15 16 16 16 3 3 10 10 3 3 9 9 2 2 7 7 7 7 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 8 8 9 9 14 14 14 7 7 7 7 8 8 8 8 6 6 6 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 15 16 3 4 7 11 24 25 26 9 10 9 10 1 4 1 4 5 17 18 1 3 4 17 18 4 17 18 4 17 18 2 11 2 11 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 17.001 -102.7571 137.7065 170.3556 -9.3438 -89.998 90.019 59.8487 -62.3543 178.8342 150.0883 -29.9332 -21.2714 158.7072 -179.7316 -0.0688 -8.628 171.0348 13.85 -105.5401 134.8938 -3.3559 176.994 -19.1885 98.9081 -140.2294 98.2792 -143.6242 -22.7617 -138.6503 -20.5537 100.3087 -0.0142 179.9687 -179.9926 -0.0097 -179.9794 -2.8205 -0.0008 177.1581 179.9994 0.0781 0.0162 -179.9051 0.0046 179.3608 -177.2998 2.0564 -0.0123 -179.8545 179.9096 0.0675 0.0019 179.8441 -179.3546 0.4875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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= 5458 LenP2D= 18591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.89D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00682 0.01195 0.01583 0.01848 0.01920 0.01981 0.02002 0.02155 0.02156 0.02163 0.02174 0.02194 0.02335 0.02477 0.02591 0.02693 0.04729 0.05187 0.05605 0.06096 0.10090 0.10468 0.10570 0.11071 0.11432 0.11893 0.15415 0.15493 0.15918 0.15975 0.16030 0.16048 0.16225 0.16779 0.21842 0.21952 0.22588 0.22694 0.23672 0.24557 0.24873 0.25975 0.31255 0.31965 0.33231 0.34091 0.34200 0.34247 0.34333 0.34368 0.34465 0.34914 0.35216 0.35278 0.35437 0.35830 0.35964 0.38151 0.39515 0.42655 0.43106 0.44959 0.45155 0.46075 0.46448 0.47574 0.49207 0.50030 0.51814 0.54908 0.68397 RFO step: Lambda=-1.69368004D-07. 1 2 0.00103257 0.00000071 0.00000063 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 R25 R26 R27 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 A42 A43 A44 A45 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 2.82720 2.70029 2.66984 2.76307 2.66970 2.59549 1.93374 2.82524 2.47608 2.96872 2.08353 2.08324 2.08820 2.08799 2.70132 2.67142 2.65965 2.67342 2.06586 2.67856 2.06775 2.66543 2.06966 2.06949 2.09212 2.09202 2.07858 1.83021 2.05404 2.22302 2.01975 2.04041 1.86380 1.82009 1.87582 1.87537 1.98049 1.98146 1.92174 1.84876 1.91346 1.91398 1.95216 1.95211 1.88322 2.02740 2.17303 2.08276 1.95256 2.06185 2.26878 1.98678 2.18772 2.10868 2.08851 2.06642 2.12825 2.08404 2.10641 2.09273 2.10766 2.08023 2.09529 2.09471 2.08585 2.10262 1.93853 1.93886 1.83946 1.91365 1.91597 1.91617 0.00866 -2.09859 2.11680 3.13887 -0.00408 3.14035 -0.00095 1.06768 -1.06726 -3.14158 -3.13482 0.00602 0.00196 -3.14039 3.13095 -0.00907 -0.00578 3.13739 0.00828 -2.10088 2.11766 -0.00290 3.13704 -0.01041 2.07348 -2.09491 2.02538 -2.17391 -0.05912 -2.04615 0.03775 2.15254 -0.00111 3.14020 3.14119 -0.00068 -3.14011 0.00145 0.00070 -3.14091 3.14152 0.00013 0.00025 -3.14114 -0.00031 3.14156 3.14132 -0.00001 0.00016 -3.14136 3.14155 0.00003 -0.00014 3.14139 3.14119 -0.00047 0.00005 -0.00006 -0.00012 -0.00005 -0.00005 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00003 0.00005 0.00000 0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00012 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00009 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00007 0.00006 0.00001 -0.00006 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00008 -0.00003 0.00000 -0.00007 -0.00011 -0.00015 -0.00011 0.00000 0.00006 -0.00014 -0.00016 -0.00027 -0.00025 -0.00021 0.00042 0.00049 -0.00015 -0.00008 -0.00032 -0.00038 0.00026 0.00020 -0.00010 -0.00011 -0.00008 0.00002 0.00009 0.00013 0.00015 0.00013 0.00013 0.00015 0.00013 0.00013 0.00015 0.00014 0.00012 0.00015 0.00006 0.00008 -0.00016 -0.00029 -0.00009 -0.00022 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00005 0.00012 0.00019 -0.00012 -0.00012 -0.00011 -0.00011 0.00011 0.00011 0.00005 0.00005 0.00019 -0.00009 -0.00012 -0.00008 -0.00008 -0.00001 0.00004 0.00010 0.00003 -0.00002 0.00003 0.00003 0.00006 0.00003 0.00008 -0.00006 -0.00004 0.00010 0.00000 0.00008 0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00009 0.00002 0.00009 -0.00038 -0.00021 0.00006 0.00015 0.00005 -0.00008 0.00004 0.00011 0.00006 0.00000 -0.00013 0.00001 0.00005 0.00016 -0.00007 -0.00001 -0.00013 0.00012 -0.00013 0.00001 0.00013 -0.00007 -0.00007 0.00017 -0.00016 0.00000 0.00002 0.00010 -0.00011 0.00001 0.00010 -0.00010 -0.00003 0.00007 -0.00004 0.00000 -0.00005 0.00005 0.00006 -0.00014 -0.00005 0.00009 0.00016 -0.00013 -0.00055 -0.00060 -0.00054 0.00023 0.00017 0.00081 0.00094 -0.00081 -0.00088 -0.00062 0.00038 0.00052 0.00001 0.00015 0.00147 0.00155 0.00185 0.00192 -0.00065 -0.00060 -0.00057 0.00033 0.00025 0.00074 0.00077 0.00054 0.00078 0.00080 0.00058 0.00065 0.00068 0.00046 0.00053 0.00041 0.00040 0.00028 -0.00050 -0.00051 -0.00036 -0.00038 -0.00026 0.00016 -0.00012 0.00029 0.00029 0.00029 0.00030 0.00030 0.00004 -0.00026 -0.00037 -0.00067 -0.00013 0.00018 -0.00013 0.00018 0.00018 -0.00011 -0.00021 -0.00013 -0.00007 0.00000 0.00005 0.00009 0.00004 0.00001 0.00004 0.00003 0.00008 0.00003 0.00006 -0.00006 -0.00005 0.00014 0.00001 0.00010 0.00007 0.00004 -0.00001 0.00004 -0.00003 0.00010 0.00005 0.00009 -0.00038 -0.00016 0.00002 0.00014 0.00002 -0.00008 0.00003 0.00011 0.00010 0.00001 -0.00015 0.00002 0.00005 0.00014 -0.00006 0.00001 -0.00015 0.00005 -0.00007 0.00002 0.00008 -0.00003 -0.00004 0.00015 -0.00014 -0.00001 0.00002 0.00013 -0.00015 0.00001 0.00013 -0.00014 -0.00005 0.00009 -0.00004 0.00001 -0.00008 0.00007 0.00009 -0.00015 0.00003 0.00006 0.00016 -0.00020 -0.00066 -0.00075 -0.00065 0.00024 0.00023 0.00067 0.00077 -0.00108 -0.00112 -0.00083 0.00081 0.00101 -0.00014 0.00006 0.00116 0.00117 0.00211 0.00212 -0.00075 -0.00072 -0.00064 0.00035 0.00034 0.00087 0.00091 0.00068 0.00090 0.00095 0.00072 0.00078 0.00083 0.00059 0.00065 0.00056 0.00047 0.00037 -0.00065 -0.00080 -0.00045 -0.00059 -0.00022 0.00020 -0.00010 0.00031 0.00028 0.00034 0.00043 0.00049 -0.00007 -0.00038 -0.00048 -0.00079 -0.00001 0.00030 -0.00008 0.00023 2.82737 2.70018 2.66963 2.76294 2.66963 2.59549 1.93379 2.82533 2.47613 2.96872 2.08357 2.08327 2.08828 2.08802 2.70138 2.67136 2.65960 2.67356 2.06586 2.67866 2.06782 2.66547 2.06965 2.06953 2.09208 2.09212 2.07863 1.83030 2.05366 2.22285 2.01977 2.04054 1.86382 1.82001 1.87585 1.87548 1.98059 1.98146 1.92159 1.84879 1.91351 1.91412 1.95210 1.95212 1.88307 2.02744 2.17296 2.08278 1.95263 2.06181 2.26874 1.98693 2.18758 2.10868 2.08853 2.06655 2.12810 2.08405 2.10654 2.09260 2.10761 2.08032 2.09525 2.09472 2.08578 2.10269 1.93862 1.93871 1.83949 1.91372 1.91613 1.91597 0.00799 -2.09934 2.11615 3.13911 -0.00386 3.14102 -0.00017 1.06660 -1.06838 3.14077 -3.13401 0.00703 0.00182 -3.14033 3.13211 -0.00790 -0.00366 3.13951 0.00753 -2.10160 2.11702 -0.00255 3.13738 -0.00955 2.07440 -2.09424 2.02628 -2.17296 -0.05840 -2.04537 0.03858 2.15313 -0.00046 3.14075 -3.14153 -0.00032 -3.14077 0.00065 0.00025 -3.14151 3.14131 0.00033 0.00014 -3.14083 -0.00003 -3.14129 -3.14144 0.00048 0.00009 3.14144 3.14107 -0.00076 -0.00015 -3.14150 3.14111 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000025 0.003991 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.028804e-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 R27 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 14 14 14 5 8 9 14 7 8 19 6 8 6 15 16 17 18 9 10 11 12 20 13 21 13 22 23 24 25 26 1.4961 1.4289 1.4128 1.4622 1.4127 1.3735 1.0233 1.4951 1.3103 1.571 1.1026 1.1024 1.105 1.1049 1.4295 1.4137 1.4074 1.4147 1.0932 1.4174 1.0942 1.4105 1.0952 1.0951 1.1071 1.107 1.0999 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 A42 A43 A44 A45 5 9 7 7 8 6 1 1 1 6 6 15 4 4 4 5 5 17 3 3 9 1 1 3 2 2 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 24 24 25 1 2 3 3 3 4 5 5 5 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 14 14 14 14 14 14 8 14 8 19 19 8 6 15 16 15 16 16 5 17 18 17 18 18 9 10 10 3 4 4 7 11 11 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 104.8635 117.6878 127.3695 115.7233 116.9066 106.7879 104.2837 107.4767 107.4508 113.4739 113.5291 110.1079 105.9264 109.6332 109.6631 111.8506 111.8474 107.9006 116.1613 124.5056 119.3331 111.8733 118.1351 129.9916 113.8342 125.3471 120.8187 119.663 118.3972 121.9398 119.4068 120.6884 119.9048 120.7602 119.1884 120.0514 120.0181 119.5105 120.4714 111.0695 111.0882 105.3932 109.6443 109.7771 109.7884 -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|-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 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 8 8 8 5 5 14 14 9 9 9 8 8 19 19 7 7 19 19 8 8 8 6 6 1 1 1 15 15 15 16 16 16 3 3 10 10 3 3 9 9 2 2 7 7 7 7 20 20 9 9 21 21 10 10 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 8 8 9 9 14 14 14 7 7 7 7 8 8 8 8 6 6 6 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 15 16 3 4 7 11 24 25 26 9 10 9 10 1 4 1 4 5 17 18 1 3 4 17 18 4 17 18 4 17 18 2 11 2 11 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 0.496 -120.2404 121.2836 179.8442 -0.234 179.9287 -0.0543 61.1737 -61.1494 180.0005 -179.6119 0.345 0.1122 -179.931 179.3903 -0.5197 -0.3309 179.7591 0.4746 -120.3714 121.3331 -0.166 179.7392 -0.5967 118.8018 -120.0297 116.0457 -124.5558 -3.3873 -117.2358 2.1627 123.3312 -0.0637 179.9201 -180.023 -0.0392 -179.9152 0.0832 0.0404 -179.9612 179.996 0.0077 0.0142 -179.9742 -0.0175 -180.0021 -180.0159 -0.0005 0.0093 180.0131 179.9978 0.0016 -0.0077 -180.0116 179.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26OONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s3;s1s3s4;s2s7;s7;s9;s10;s11s12;s2;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753321 0.000000 2.283172 2.814348 0.000000 2.282715 4.985992 2.391777 0.000000 1.418692 5.992816 3.462772 2.359674 0.000000 2.309580 6.200651 3.527298 1.465747 1.508454 0.000000 3.645959 2.399408 1.411830 3.026490 4.688539 4.417726 0.000000 1.364219 4.087839 1.362169 1.297046 2.206438 2.181726 2.489139 0.000000 4.676016 1.362977 2.438154 4.324307 5.813191 5.694288 1.394963 3.684290 0.000000 4.306601 3.667500 2.423319 2.969911 5.085178 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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 1.13226 0.85940 0.94733 0.86502 0.98983 1.22686 1.25498 0.15342 0.40380 0.41506 1.13214 0.85962 0.92878 0.88865 1.36663 1.01090 1.11511 0.48031 0.17805 0.32958 1.15897 0.83130 0.81370 0.72349 0.95970 1.04562 1.16565 0.07993 0.23893 0.41531 1.15974 0.83038 0.88031 0.74610 0.94132 1.02330 0.97056 0.07020 0.23908 0.26423 1.17430 0.81413 0.74971 0.57680 0.81673 0.91004 0.91336 0.08970 0.10374 0.17268 1.17425 0.81419 0.73971 0.61176 0.81286 0.90330 0.96450 0.09196 0.11507 0.26325 1.17430 0.81399 0.76368 0.29185 0.83874 0.93861 0.83589 -0.05711 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-935.5115 -199.5922 -11.8011 -4.5039 -17.8091 -13.3832 10.7402 11.4645 -654.9646 -535.7174 -211.5385 -18.3435 -22.7783 6.9662 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26OONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s3;s1s3s4;s2s7;s7;s9;s10;s11s12;s2;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543900 0.000000 2.321772 2.623375 0.000000 2.350422 5.025089 2.432376 0.000000 1.496088 5.990313 3.578353 2.447884 0.000000 2.421983 6.230779 3.613565 1.495055 1.570978 0.000000 3.692206 2.381522 1.412745 3.075345 4.814874 4.503130 0.000000 1.428932 3.977935 1.373473 1.310287 2.318812 2.254694 2.497538 0.000000 4.697252 1.412816 2.412475 4.478076 5.990038 5.865121 1.429477 3.730097 0.000000 4.447519 3.691351 2.501393 3.012119 5.247335 4.501938 1.413655 3.048085 2.453924 0.000000 6.036063 2.505522 3.718320 5.489560 7.257207 6.950011 2.466928 4.950531 1.407428 2.843166 0.000000 5.843464 4.222054 3.771057 4.375491 6.658865 5.846870 2.445270 4.457096 2.814127 1.414713 2.449279 0.000000 6.517396 3.772197 4.245583 5.443976 7.541790 6.938794 2.835763 5.240909 2.439065 2.456013 1.417435 1.410487 0.000000 5.900622 1.462156 4.083950 6.485932 7.374688 7.685752 3.728278 5.431290 2.460421 4.910936 2.910153 5.140926 4.326238 0.000000 2.108240 6.509653 4.217912 3.197627 1.102559 2.250222 5.472947 3.047793 6.594494 5.939733 7.877302 7.339848 8.199463 7.850116 0.000000 2.107788 6.512965 4.224993 3.206451 1.102402 2.250782 5.478395 3.054865 6.598118 5.945384 7.879876 7.343914 8.202280 7.851721 1.807388 0.000000 3.180529 6.884832 4.299851 2.136929 2.231878 1.105029 5.085540 3.002697 6.456913 4.944630 7.475979 6.218569 7.370096 8.332753 3.019061 2.422703 0.000000 3.189128 6.897992 4.308372 2.137226 2.231754 1.104918 5.096619 3.009165 6.470419 4.954547 7.490927 6.230444 7.384363 8.347671 2.422131 3.013278 1.786757 0.000000 2.404741 2.139217 1.023290 3.293568 3.860722 4.264582 2.073129 2.050756 2.513220 3.379085 3.918863 4.518196 4.735691 3.517342 4.399610 4.406181 4.974947 4.983608 0.000000 4.177989 4.540708 2.741356 2.274435 4.684437 3.693409 2.159504 2.755741 3.436828 1.093205 3.936130 2.198379 3.456400 5.856189 5.387848 5.395133 4.065345 4.071289 3.745441 0.000000 6.870733 2.791250 4.591320 6.524985 8.167292 7.964774 3.461684 5.891442 2.179472 3.937358 1.094207 3.439401 2.180118 2.605643 8.759447 8.761156 8.504863 8.520869 4.607120 5.030337 0.000000 6.565556 5.316696 4.664746 4.801254 7.203094 6.193210 3.433148 5.142486 3.909342 2.170752 3.442448 1.095217 2.176272 6.216581 7.884406 7.888556 6.461153 6.471685 5.492814 2.527328 4.344780 0.000000 7.610590 4.672840 5.340396 6.460501 8.613869 7.951015 3.930891 6.322332 3.429317 3.449127 2.176621 2.180689 1.095129 4.987515 9.270134 9.272280 8.343689 8.358624 5.807841 4.366649 2.502410 2.514297 0.000000 6.515598 2.127783 4.616528 6.945169 7.963557 8.193348 4.098759 5.963288 2.778396 5.143327 2.893985 5.195746 4.251116 1.107102 8.354851 8.549510 8.911675 8.744172 4.149266 6.131124 2.398771 6.227941 4.781493 0.000000 6.508212 2.127975 4.615088 6.942023 7.956503 8.186429 4.098217 5.959420 2.778484 5.142990 2.894551 5.195670 4.251381 1.107050 8.541568 8.349077 8.720426 8.919365 4.148198 6.130722 2.399920 6.227926 4.781872 1.809776 0.000000 5.932540 2.049774 4.466447 6.897410 7.428603 7.956099 4.430524 5.725982 3.339773 5.727816 3.982124 6.116589 5.391312 1.099938 7.832126 7.833686 8.627327 8.641364 3.691738 6.589998 3.700109 7.205368 6.083451 1.805440 1.805523 0.000000 1.2701185 0.4040127 0.3083500 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 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= 5385 LenP2D= 18269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.10D-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 -647.100818117346 -647.105653281668 -0.004835164322 -647.255272611980 -0.149619330311 -647.294971040643 -0.039698428663 -647.329742751093 -0.034771710450 -647.331514562484 -0.001771811391 -647.331690165263 -0.000175602780 -647.331715662345 -0.000025497082 -647.331717652062 -0.000001989717 -647.331744429456 -0.000026777394 -647.331744649492 -0.000000220035 -647.331744634841 0.000000014651 -647.331744724451 -0.000000089610 -647.331744731515 -0.000000007064 -647.331744731725 -0.000000000211 -647.331744731746 -0.000000000021 -647.331744731761 -0.000000000015 -647.331744732 17 6.454212784918e+02 -3.267365788522e+03 1.096467806862e+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. -5.69387910e-01 5.15665547e-01 -5.07177476e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004042541 0.040604248 0.031916934 -0.003425740 0.030811364 0.031706297 0.015228116 0.017415677 0.006244073 0.009427144 -0.016200045 -0.008012691 -0.043256774 0.007466013 -0.008909203 -0.010166579 -0.022833252 -0.011616819 -0.027708679 -0.010878870 0.000219109 0.035502457 -0.014377758 -0.004339858 0.013386486 -0.015696323 -0.007061980 0.002398278 -0.020777770 0.003051013 0.009127227 -0.001397149 -0.000772228 -0.000214220 -0.006972016 -0.000618648 0.012774038 -0.005488607 -0.002678565 -0.002279695 0.010482732 -0.013671843 -0.001900743 0.005622567 -0.005643345 -0.002960036 0.003788204 0.004685036 -0.003646137 -0.007562160 0.003171920 -0.001263088 -0.003407000 -0.005161992 -0.003719140 0.006892944 0.001653614 -0.008032713 0.003916332 -0.001957324 0.002912178 0.006223360 0.000480291 -0.000626869 -0.006074214 -0.000340473 0.006089397 -0.002456822 -0.001118789 -0.007099326 -0.002099064 -0.006989923 0.004860037 -0.001583973 -0.007885739 0.000551837 0.004581580 0.003651135 0.043256774 0.012946437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.360932917253 -647.361135660319 -0.000202743066 -647.361134086930 0.000001573389 -647.361137059269 -0.000002972339 -647.361189048188 -0.000051988919 -647.361188628002 0.000000420187 -647.361189360221 -0.000000732219 -647.361189428232 -0.000000068011 -647.361189444621 -0.000000016389 -647.361189445475 -0.000000000854 -647.361189445491 -0.000000000016 -647.361189445503 -0.000000000012 -647.361189446 12 6.442976946528e+02 -3.222089395013e+03 1.074690006544e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799854 -18.791726 -14.033575 -13.975912 -10.009315 -9.961577 -9.956987 -9.955392 -9.946936 -9.929045 -9.903641 -9.897393 -9.893477 -9.889795 -0.987139 -0.973713 -0.872267 -0.817144 -0.765586 -0.698778 -0.677837 -0.662514 -0.632196 -0.578881 -0.576136 -0.536682 -0.511954 -0.488811 -0.464760 -0.448093 -0.443064 -0.418143 -0.417667 -0.405585 -0.392282 -0.385193 -0.379807 -0.371065 -0.368695 -0.349564 -0.330416 -0.329676 -0.306126 -0.305242 -0.289311 -0.275246 -0.263937 -0.215942 -0.208601 -0.200113 -0.170983 -0.030579 -0.020231 0.026300 0.027365 0.040179 0.086024 0.090023 0.099276 0.104326 0.110603 0.120325 0.132110 0.144544 0.145061 0.151464 0.159905 0.164181 0.167341 0.176301 0.190095 0.203098 0.212314 0.226720 0.231970 0.243592 0.245106 0.253875 0.256206 0.266342 0.269069 0.285486 0.286871 0.296963 0.309773 0.319076 0.325634 0.335333 0.352327 0.356019 0.366276 0.373018 0.375965 0.382769 0.384981 0.394132 0.398664 0.405530 0.408714 0.437783 0.445161 0.447741 0.448885 0.479384 0.498573 0.510858 0.536047 0.588590 0.603342 0.603728 0.621224 0.628196 0.641115 0.657173 0.664719 0.710567 0.763926 0.768696 0.778010 0.786192 0.820174 0.830317 0.839069 0.881519 0.910165 0.925987 0.935763 0.945101 0.945624 1.014945 1.020225 1.028650 1.040033 1.047253 1.050436 1.066790 1.118656 1.151359 1.162444 1.171776 1.187376 1.236591 1.282810 1.378118 1.386420 1.458015 1.489580 1.518818 1.733461 1.782895 22.280057 22.422255 22.504857 22.511907 22.564458 22.590024 22.598554 22.673753 22.683427 22.786747 31.511210 31.538745 41.523740 41.553038 29.116807 29.116852 22.044587 22.047347 15.956896 15.955638 15.958442 15.958868 15.955691 15.957903 15.954925 15.956118 15.955923 15.954334 2.304057 2.522687 2.067695 2.121008 1.582237 1.632637 1.693770 1.685708 1.673745 1.557175 1.626357 1.623263 1.601988 1.468177 1.619397 1.781871 1.037134 1.168023 1.370205 1.426101 1.426788 1.446144 1.605609 1.190464 1.454819 1.185307 1.242610 1.479286 1.441094 2.041055 2.015824 1.596882 1.555387 1.970531 1.647887 1.738205 1.657387 1.584518 1.590790 2.067245 1.910720 1.920185 1.298358 1.901515 1.214686 1.397350 1.245818 1.895681 1.631268 1.425955 1.306550 1.324699 2.079031 1.172739 1.806544 1.311938 1.770509 1.365869 1.634527 1.126378 0.948225 1.463779 1.176419 1.704785 1.711721 1.492295 1.869388 1.426294 1.260483 2.056470 1.574852 2.078832 1.290240 1.540731 2.013540 1.390489 0.931179 2.461639 1.882521 2.297923 1.364029 1.997985 2.026344 1.528722 1.714382 2.191588 2.564869 1.531160 1.909787 2.167656 2.121082 1.516376 2.847419 2.426702 2.656384 2.099122 2.476005 1.978739 2.576750 2.011880 2.085397 2.993229 2.649814 2.713298 2.738616 2.496436 2.730966 2.590509 2.871753 2.686399 2.863856 2.925344 3.017502 2.917094 2.943602 2.928271 2.722971 2.903033 2.496798 2.598191 2.507306 2.716487 2.755169 2.794817 2.681630 3.018390 2.634095 2.803454 2.831841 3.272226 3.138859 3.702461 3.377877 3.451628 5.248960 5.425485 57.409177 57.400509 57.400490 57.397114 57.409273 57.389081 57.397781 57.395146 57.397724 57.382259 80.071948 80.070599 105.844046 105.841242 6.442976946528D+02 PT2268.500S 2017-05-24T17:20:01.000+02:00 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.247962 -0.289778 -0.432596 -0.125215 -0.321198 -0.490852 0.295613 0.187965 0.167978 -0.309143 -0.344918 -0.264642 -0.221790 -0.534943 0.220995 0.229182 0.228511 0.234706 0.337868 0.287095 0.248502 0.232060 0.230334 0.222170 0.224472 0.235584 0.00000 -9.96158 -9.95699 -9.95539 -9.94694 -9.92905 -9.90364 -9.89739 -9.89348 -9.88979 -0.98714 -0.97371 -0.87227 -0.81714 -0.76559 -0.69878 -0.67784 -0.66251 -0.63220 -0.57888 -0.57614 -0.53668 -0.51195 -0.48881 -0.46476 -0.44809 -0.44306 -0.41814 -0.41767 -0.40559 -0.39228 -0.38519 -0.37981 -0.37107 -0.36870 -0.34956 -0.33042 -0.32968 -0.30613 -0.30524 -0.28931 -0.27525 -0.26394 -0.21594 -0.20860 -0.20011 -0.17098 -0.03058 -0.02023 0.02630 0.02737 0.04018 0.08602 0.09002 0.09928 0.10433 0.11060 0.12032 0.13211 0.14454 0.14506 0.15146 0.15991 0.16418 0.16734 0.17630 0.19010 0.20310 0.21231 0.22672 0.23197 0.24359 0.24511 0.25387 0.25621 0.26634 0.26907 0.28549 0.28687 0.29696 0.30977 0.31908 0.32563 0.33533 0.35233 0.35602 0.36628 0.37302 0.37597 0.38277 0.38498 0.39413 0.39866 0.40553 0.40871 0.43778 0.44516 0.44774 0.44888 0.47938 0.49857 0.51086 0.53605 0.58859 0.60334 0.60373 0.62122 0.62820 0.64111 0.65717 0.66472 0.71057 0.76393 0.76870 0.77801 0.78619 0.82017 0.83032 0.83907 0.88152 0.91016 0.92599 0.93576 0.94510 0.94562 1.01494 1.02023 1.02865 1.04003 1.04725 1.05044 1.06679 1.11866 1.15136 1.16244 1.17178 1.18738 1.23659 1.28281 1.37812 1.38642 1.45802 1.48958 1.51882 1.73346 1.78289 22.28006 22.42225 22.50486 22.51191 22.56446 22.59002 22.59855 22.67375 22.68343 22.78675 31.51121 31.53874 41.52374 41.55304 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 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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 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|25 H 1S|2S|26 H 1S|2S 1.13244 0.85927 0.95427 0.89911 0.94838 1.13476 1.31763 0.18297 0.38455 0.48861 1.13228 0.85945 0.93748 0.90547 1.13674 0.98282 1.32050 0.35581 0.19944 0.49006 1.15900 0.83128 0.81562 0.72893 0.95334 1.01232 1.19346 0.07635 0.18620 0.46614 1.15978 0.83036 0.88051 0.76452 0.92617 1.02217 0.96455 0.08315 0.20937 0.31726 1.17445 0.81414 0.74887 0.61812 0.75977 0.83722 0.97552 0.07207 0.09525 0.20928 1.17436 0.81421 0.73820 0.64230 0.79042 0.88068 0.96038 0.09226 0.11957 0.25092 1.17433 0.81404 0.76113 0.32309 0.82118 0.93355 0.83664 -0.06250 -0.08880 0.20940 1.17448 0.81424 0.79483 0.19411 0.82433 0.85053 0.83581 0.00214 0.11064 0.18047 1.17440 0.81392 0.76857 0.32858 0.95543 0.74278 0.84825 0.00145 -0.02735 0.21542 1.17434 0.81407 0.75134 0.54933 0.95981 0.90008 0.76915 0.08851 0.07530 0.24103 1.17432 0.81415 0.74687 0.51867 0.90958 0.92480 0.80463 0.09523 0.05063 0.28741 1.17439 0.81415 0.75152 0.53840 0.90692 0.93651 0.76765 -0.03655 0.13951 0.25371 1.17439 0.81417 0.75121 0.53473 0.93426 0.90199 0.77312 0.10842 0.00794 0.25208 1.17435 0.81431 0.74824 0.68587 0.81307 0.85276 0.96697 0.12371 0.16139 0.18743 0.51582 0.25683 0.51580 0.25670 0.51426 0.25591 0.51426 0.25580 0.47959 0.15817 0.50454 0.17602 0.51579 0.24730 0.51588 0.26042 0.51609 0.26148 0.51146 0.26364 0.51147 0.26359 0.51298 0.24475 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.301970 -0.320062 -0.422616 -0.157832 -0.304705 -0.463298 0.277942 0.218412 0.178555 -0.322971 -0.326293 -0.246214 -0.252304 -0.528104 0.227350 0.227503 0.229829 0.229942 0.362239 0.319444 0.236914 0.223697 0.222428 0.224898 0.224943 0.242274 0.00000 7.69354796e-02 8.15038136e-01 -4.41872815e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1956 2.0716 -0.1123 2.0839 -58.4743 -76.2602 -85.3217 7.9368 -1.8090 -1.3472 14.8778 -2.9082 -11.9696 7.9368 -1.8090 -1.3472 -13.3201 17.3936 46.6568 45.2790 3.7774 11.4361 0.4383 4.2970 11.3304 -4.0461 -2777.1160 -1023.3548 -136.5305 -49.9763 56.9842 -92.9857 22.6774 83.2223 35.0706 -686.4986 -573.3470 -222.5632 5.0463 15.8304 -32.1564 0 -647.3611894 6.129E-9 3.473E-5 11.0612858,-2.162151,-8.8991348,5.9008043,-1.344932,-1.0016365 C01 [X(C10H12N2O2)] 0.0769355 0.8150381 -0.0441873 @ 0.000084173 -0.000049641 -0.000045766 0.000047597 -0.000054026 0.000046358 0.000005799 -0.000043560 -0.000034134 0.000017443 -0.000005841 0.000060057 -0.000028867 -0.000031920 0.000008308 0.000016602 0.000025591 -0.000021165 -0.000031504 -0.000026299 -0.000017049 -0.000007206 0.000064886 -0.000018964 -0.000006510 0.000102331 -0.000023716 -0.000076405 0.000081401 -0.000004413 -0.000052483 0.000062984 -0.000030869 0.000015659 -0.000050757 0.000001473 0.000008786 -0.000027680 0.000032970 -0.000026290 -0.000077645 -0.000083863 -0.000020713 0.000011635 0.000007083 -0.000011796 0.000001364 0.000003526 -0.000020218 -0.000012173 0.000012472 -0.000012642 -0.000006788 0.000004691 0.000021298 0.000022866 0.000040638 0.000013023 -0.000018368 0.000023403 0.000032743 0.000006884 0.000015243 0.000006330 0.000005686 0.000000148 0.000012611 0.000003824 -0.000014540 0.000000191 -0.000008780 0.000010955 0.000007089 0.000008161 0.000025167 0.000005290 0.000015868 0.000001986 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26OONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s3;s1s3s4;s2s7;s7;s9;s10;s11s12;s2;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000056154 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26OONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s3;s1s3s4;s2s7;s7;s9;s10;s11s12;s2;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1937.inp" -scrdir="/scratch/" chk=000056154-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 000056154 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 14 14 12 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 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 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 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| 0.000184 0.000050 0.020164 0.007447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.941418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.7404532279 164 384 164 51 51 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26OONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s3;s1s3s4;s2s7;s7;s9;s10;s11s12;s2;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543900 0.000000 2.321772 2.623375 0.000000 2.350422 5.025090 2.432376 0.000000 1.496088 5.990313 3.578353 2.447884 0.000000 2.421983 6.230779 3.613564 1.495055 1.570978 0.000000 3.692207 2.381523 1.412744 3.075345 4.814874 4.503130 0.000000 1.428932 3.977935 1.373473 1.310287 2.318812 2.254694 2.497538 0.000000 4.697252 1.412816 2.412474 4.478076 5.990038 5.865121 1.429477 3.730097 0.000000 4.447519 3.691351 2.501392 3.012119 5.247335 4.501938 1.413655 3.048085 2.453923 0.000000 6.036063 2.505522 3.718319 5.489560 7.257207 6.950011 2.466928 4.950531 1.407428 2.843165 0.000000 5.843465 4.222055 3.771058 4.375491 6.658866 5.846871 2.445270 4.457096 2.814127 1.414714 2.449279 0.000000 6.517397 3.772197 4.245583 5.443977 7.541790 6.938795 2.835763 5.240910 2.439065 2.456013 1.417436 1.410487 0.000000 5.900622 1.462156 4.083951 6.485932 7.374688 7.685752 3.728278 5.431290 2.460422 4.910936 2.910153 5.140927 4.326238 0.000000 2.108240 6.509653 4.217912 3.197627 1.102558 2.250221 5.472946 3.047793 6.594494 5.939733 7.877302 7.339849 8.199464 7.850116 0.000000 2.107788 6.512965 4.224993 3.206451 1.102402 2.250782 5.478395 3.054865 6.598118 5.945384 7.879876 7.343914 8.202280 7.851721 1.807388 0.000000 3.180529 6.884832 4.299851 2.136929 2.231878 1.105029 5.085540 3.002696 6.456913 4.944631 7.475979 6.218569 7.370097 8.332753 3.019060 2.422702 0.000000 3.189128 6.897992 4.308372 2.137226 2.231754 1.104918 5.096619 3.009165 6.470419 4.954548 7.490927 6.230444 7.384364 8.347671 2.422130 3.013278 1.786757 0.000000 2.404741 2.139217 1.023290 3.293568 3.860723 4.264582 2.073129 2.050756 2.513220 3.379085 3.918862 4.518196 4.735691 3.517343 4.399610 4.406181 4.974947 4.983608 0.000000 4.177990 4.540708 2.741356 2.274435 4.684438 3.693410 2.159504 2.755741 3.436828 1.093206 3.936130 2.198379 3.456401 5.856190 5.387848 5.395133 4.065345 4.071290 3.745441 0.000000 6.870733 2.791250 4.591320 6.524985 8.167292 7.964775 3.461684 5.891442 2.179472 3.937358 1.094207 3.439401 2.180118 2.605643 8.759447 8.761156 8.504863 8.520869 4.607120 5.030337 0.000000 6.565557 5.316697 4.664747 4.801254 7.203095 6.193211 3.433149 5.142486 3.909342 2.170753 3.442449 1.095217 2.176272 6.216581 7.884406 7.888556 6.461154 6.471686 5.492814 2.527329 4.344781 0.000000 7.610590 4.672840 5.340396 6.460501 8.613869 7.951015 3.930891 6.322332 3.429317 3.449127 2.176621 2.180689 1.095128 4.987514 9.270134 9.272280 8.343689 8.358625 5.807841 4.366650 2.502409 2.514298 0.000000 6.515598 2.127783 4.616528 6.945169 7.963557 8.193348 4.098759 5.963288 2.778396 5.143327 2.893985 5.195746 4.251116 1.107101 8.354851 8.549510 8.911674 8.744171 4.149265 6.131124 2.398771 6.227941 4.781492 0.000000 6.508212 2.127975 4.615088 6.942024 7.956503 8.186429 4.098218 5.959420 2.778484 5.142990 2.894551 5.195670 4.251382 1.107050 8.541568 8.349076 8.720426 8.919365 4.148198 6.130722 2.399920 6.227926 4.781872 1.809775 0.000000 5.932540 2.049774 4.466448 6.897411 7.428604 7.956100 4.430524 5.725982 3.339774 5.727816 3.982124 6.116590 5.391312 1.099939 7.832127 7.833686 8.627327 8.641365 3.691739 6.589999 3.700109 7.205369 6.083451 1.805441 1.805523 0.000000 C10H12N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26OONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s3;s1s3s4;s2s7;s7;s9;s10;s11s12;s2;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2701183 0.4040127 0.3083499 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= 5385 LenP2D= 18269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.10D-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 -647.147988812476 -647.136374797832 0.011614014644 -647.289711897820 -0.153337099988 -647.303416937128 -0.013705039307 -647.357727649817 -0.054310712690 -647.360743564129 -0.003015914312 -647.361147614288 -0.000404050158 -647.361181853554 -0.000034239266 -647.361187678410 -0.000005824856 -647.361180106756 0.000007571654 -647.361180214807 -0.000000108051 -647.361180281721 -0.000000066915 -647.361180320365 -0.000000038644 -647.361180325445 -0.000000005080 -647.361180325783 -0.000000000338 -647.361180325810 -0.000000000027 -647.361180325819 -0.000000000009 -647.361180326 17 6.442977033050e+02 -3.222089350589e+03 1.074690013731e+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=93790944. 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= 7.11D-15 1.23D-09 XBig12= 3.44D+02 1.32D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.37D+02 2.85D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 6.30D-01 7.73D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 5.79D-04 2.54D-03. 56 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 8.51D-08 3.62D-05. 9 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 6.70D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.02D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.482 -3.002 142.432 -0.092 0.033 65.065 314.499 -1.940 289.154 -0.356 0.069 98.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT998.700S 2017-05-24T17:24:17.000+02:00 -18.79985 -18.79173 -14.03357 -13.97592 -10.00932 -9.96157 -9.95699 -9.95539 -9.94693 -9.92905 -9.90363 -9.89739 -9.89348 -9.88979 -0.98714 -0.97371 -0.87226 -0.81715 -0.76558 -0.69878 -0.67783 -0.66251 -0.63220 -0.57888 -0.57613 -0.53668 -0.51195 -0.48881 -0.46476 -0.44809 -0.44307 -0.41814 -0.41767 -0.40559 -0.39228 -0.38519 -0.37981 -0.37106 -0.36869 -0.34957 -0.33042 -0.32967 -0.30612 -0.30524 -0.28931 -0.27524 -0.26393 -0.21595 -0.20860 -0.20011 -0.17098 -0.03057 -0.02023 0.02629 0.02737 0.04018 0.08602 0.09002 0.09926 0.10432 0.11061 0.12033 0.13211 0.14454 0.14504 0.15147 0.15990 0.16419 0.16734 0.17631 0.19009 0.20308 0.21232 0.22672 0.23197 0.24359 0.24499 0.25386 0.25620 0.26633 0.26905 0.28549 0.28686 0.29697 0.30977 0.31908 0.32561 0.33535 0.35232 0.35602 0.36624 0.37302 0.37596 0.38278 0.38497 0.39414 0.39865 0.40556 0.40867 0.43777 0.44514 0.44777 0.44886 0.47940 0.49856 0.51088 0.53604 0.58859 0.60335 0.60372 0.62122 0.62822 0.64110 0.65715 0.66470 0.71057 0.76393 0.76870 0.77799 0.78621 0.82016 0.83032 0.83906 0.88152 0.91016 0.92599 0.93575 0.94509 0.94562 1.01493 1.02023 1.02863 1.04004 1.04724 1.05039 1.06680 1.11865 1.15134 1.16244 1.17173 1.18738 1.23658 1.28279 1.37811 1.38641 1.45799 1.48956 1.51881 1.73344 1.78291 22.28006 22.42225 22.50485 22.51190 22.56446 22.59002 22.59856 22.67376 22.68343 22.78675 31.51121 31.53874 41.52374 41.55304 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.301885 -0.320059 -0.422600 -0.157794 -0.304836 -0.463212 0.277879 0.218203 0.178564 -0.322955 -0.326076 -0.246212 -0.252346 -0.528190 0.227370 0.227547 0.229837 0.229950 0.362219 0.319441 0.236849 0.223700 0.222430 0.224929 0.224967 0.242280 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 -0.301885 -0.320059 -0.060381 -0.157794 0.150081 -0.003425 0.277879 0.218203 0.178564 -0.003514 -0.089227 -0.022511 -0.029916 0.163985 0.00000 -1.91778221e-01 -7.97102432e-01 7.41474743e-03 1.92482461e+02 -3.00201252e+00 1.42431670e+02 -9.24931681e-02 3.34496487e-02 6.50652422e+01 -7.0852 -3.3905 -0.0006 -0.0003 -0.0001 1.8082 43.8362 59.7383 66.1437 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 43.5927 59.7365 66.1322 98.8397 103.9204 166.2602 194.9585 221.0266 258.8713 286.0975 313.1023 314.8836 456.5254 472.9297 554.2947 557.4906 598.0139 624.0233 669.3706 704.2654 728.4144 744.8712 750.3469 758.4721 816.6483 836.4340 850.7907 872.2432 920.3172 931.1900 958.0469 983.4557 989.5125 997.3998 1040.5836 1082.1868 1106.0304 1118.5062 1152.9333 1158.1393 1172.8342 1192.1983 1200.3555 1201.0566 1256.4069 1300.1356 1307.1960 1317.1825 1402.4684 1432.6760 1452.0746 1466.5272 1469.1943 1476.9804 1484.3120 1490.7523 1529.3386 1602.9960 1616.7014 1674.0955 2964.4825 3000.0828 3027.5416 3046.7029 3053.1931 3097.9081 3125.7047 3133.4162 3149.2794 3162.7205 3171.3243 3533.7378 1.8664 3.6844 7.7306 3.5378 4.5249 3.0697 4.5194 1.6171 2.4260 4.4744 5.4176 3.8650 3.2796 6.1153 4.9878 3.8521 6.6171 3.1639 1.4878 7.3022 3.8227 6.3260 1.3049 6.3182 1.1648 5.8380 1.3677 8.1012 3.7015 1.3381 7.9755 1.2876 5.5714 8.4255 2.0516 1.5766 2.0788 1.2568 1.4026 1.0977 1.0700 3.3609 1.2061 2.0619 1.8631 1.2978 1.5117 1.4617 6.3983 1.4256 1.9750 1.0495 1.3527 1.0940 1.3526 1.1519 2.6642 5.8767 6.0087 9.7746 1.0326 1.0583 1.0579 1.1076 1.1042 1.1114 1.0998 1.0854 1.0905 1.0944 1.1000 1.0757 0.0021 0.0077 0.0199 0.0204 0.0288 0.0500 0.1012 0.0465 0.0958 0.2158 0.3129 0.2258 0.4027 0.8059 0.9029 0.7054 1.3943 0.7259 0.3928 2.1339 1.1950 2.0680 0.4329 2.1415 0.4577 2.4064 0.5833 3.6314 1.8472 0.6836 4.3130 0.7337 3.2141 4.9384 1.3089 1.0879 1.4983 0.9264 1.0985 0.8675 0.8672 2.8145 1.0239 1.7525 1.7328 1.2925 1.5219 1.4942 7.4148 1.7241 2.4536 1.3299 1.7203 1.4061 1.7557 1.5083 3.6713 8.8971 9.2532 16.1403 5.3466 5.6122 5.7129 6.0574 6.0647 6.2842 6.3311 6.2789 6.3724 6.4501 6.5181 7.9144 0.0662 6.1713 0.1227 4.5630 2.3534 0.0936 0.6403 2.0070 6.5703 5.4400 0.3607 3.9263 9.7783 5.4836 13.9663 1.7816 5.5512 4.0042 87.4381 11.0317 13.6437 7.9604 111.0348 6.2490 0.2152 2.7991 1.2445 8.1504 59.4744 7.1383 96.6498 3.3037 62.1101 72.0231 27.3707 0.0701 61.1337 0.1914 0.2495 0.4675 2.4644 67.7092 11.1036 44.2357 70.6032 7.2028 15.3642 19.7965 12.0769 37.8670 41.2185 13.7713 91.1819 0.3253 12.2966 2.5776 377.6130 48.5175 148.8992 572.7028 71.2352 64.6873 84.4229 13.2808 45.9666 43.0584 21.3107 1.7002 22.4503 1.4603 30.1048 94.3287 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.07 0.22 -0.19 0.37 -0.22 0.19 0.37 0.16 0.22 -0.38 -0.15 -0.22 -0.39 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.03 0.02 -0.08 -0.03 -0.02 -0.08 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.24 0.00 0.00 0.02 0.00 0.00 -0.22 0.00 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