Gaussian 09 GINC-KIMIK2030 CBGUSER 000042997 EM64L-G09RevD.01 12-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:14,12,13,9,10,5,7,8,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s1s5;s4s6;s5;s7;s1s2s8;s9;s10s12;s3;s9;s3;s10;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31196.inp" -scrdir="/scratch/" chk=000042997.chk nprocshared=4 mem=7GB #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 000042997 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 R25 1 1 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 12 12 13 14 14 14 7 11 11 6 14 16 8 23 24 6 7 9 8 10 11 12 15 13 17 13 18 19 20 21 22 1.4038 1.3834 1.2276 1.3722 1.4357 1.015 1.3704 1.0105 1.0126 1.4786 1.3935 1.4048 1.3512 1.3978 1.488 1.4011 1.0869 1.389 1.0861 1.3916 1.0865 1.0857 1.095 1.0937 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 14 8 8 23 6 6 7 3 3 5 1 1 5 4 4 6 5 5 12 7 7 13 1 1 2 9 9 13 10 10 12 3 3 3 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 14 16 16 23 24 24 7 9 9 5 8 8 5 10 10 6 11 11 12 15 15 13 17 17 2 8 8 13 18 18 12 19 19 20 21 22 21 22 22 121.8256 123.1168 116.1938 115.4666 120.5366 119.6447 119.5369 118.7376 124.4388 116.8236 118.1868 122.4884 119.3248 121.168 116.1042 122.7278 124.4741 113.9547 121.5711 121.2068 121.473 117.3182 119.3591 120.6732 119.9677 120.7882 117.3723 121.8395 120.3693 119.7324 119.8982 119.5134 120.2734 120.2132 109.5692 110.8644 112.4711 107.2644 107.3998 109.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 14 14 16 16 6 6 6 16 16 16 23 23 24 24 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 1 1 5 5 4 4 6 6 5 5 15 15 7 7 17 17 9 9 18 18 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 7 7 11 11 6 6 6 6 14 14 14 14 14 14 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 10 2 8 5 8 5 8 20 21 22 20 21 22 6 11 6 11 3 8 3 8 1 10 1 10 12 15 12 15 4 11 4 11 13 17 13 17 1 2 1 2 13 18 13 18 12 19 12 19 10 19 10 19 0.1424 -179.8012 179.8009 -0.2598 121.5979 -58.4645 -31.6575 148.2802 -138.4088 103.3899 -19.0367 15.0233 -103.178 134.3954 -5.3099 174.6313 -179.1849 0.7563 179.7563 -0.1834 -0.2857 179.7746 0.086 -179.9743 -179.8752 0.0646 179.9862 -0.5425 -0.0551 179.4162 0.0614 -179.8755 179.9983 0.0614 179.9097 -0.0508 -0.0329 -179.9934 -179.7861 0.1525 0.157 -179.9045 0.0151 179.8903 -179.4774 0.3979 -0.0105 -179.96 179.9503 0.0009 0.0189 179.9684 -179.8562 0.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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= 5125 LenP2D= 17863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.19D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00240 0.00685 0.01370 0.01521 0.01754 0.01838 0.02004 0.02038 0.02067 0.02101 0.02125 0.02138 0.02176 0.02188 0.02229 0.02314 0.02748 0.05134 0.07354 0.07774 0.13124 0.15442 0.15739 0.15778 0.15926 0.15981 0.16003 0.16032 0.16228 0.16763 0.21947 0.22000 0.22389 0.22884 0.23978 0.24617 0.24941 0.25105 0.25640 0.30555 0.32810 0.34195 0.34551 0.34995 0.35208 0.35251 0.35291 0.36378 0.38091 0.39679 0.41044 0.41791 0.43136 0.44642 0.45163 0.45545 0.45801 0.46205 0.47067 0.47365 0.48870 0.50888 0.58172 0.64093 0.91470 RFO step: Lambda=-6.65165002D-06. 1 2 3 0.00111271 0.00000249 0.00000000 0.00011497 0.00011497 0.00011497 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 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 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 2.65273 2.69311 2.37625 2.65469 2.78744 1.92492 2.63643 1.91784 1.92795 2.76263 2.69537 2.69730 2.65324 2.66102 2.76919 2.65731 2.07160 2.66164 2.06713 2.68205 2.06928 2.06867 2.08866 2.09712 2.08177 2.11495 2.16532 2.03173 2.02501 2.10488 2.02939 2.08988 2.07770 2.16575 2.03973 2.09055 2.11824 2.07392 2.11771 2.02815 2.13709 2.17542 1.98083 2.12686 2.11641 2.09510 2.07144 2.08249 2.07086 2.12982 2.06457 2.05175 2.16622 2.09978 2.09032 2.09304 2.09044 2.09285 2.09985 1.91171 1.97862 1.92410 1.87477 1.88217 1.88949 -0.05954 3.10433 -3.10227 0.00247 2.38346 -0.79170 -0.37400 2.73402 -2.32358 1.86609 -0.25521 0.43522 -1.65829 2.50359 -0.32463 2.80407 -3.10296 0.02574 3.12679 0.01791 -0.01727 -3.12615 0.04943 -3.11586 -3.08988 0.02802 3.11518 -0.05023 -0.02884 3.08895 -0.05632 3.09919 3.05201 -0.07566 3.11131 -0.02334 -0.00773 3.14081 -3.06294 0.03946 0.06616 -3.11462 0.00985 -3.14157 -3.10825 0.02352 -0.01265 3.13985 3.12175 -0.00893 0.01163 -3.14092 -3.12012 0.01052 -0.00009 0.00012 -0.00014 0.00025 -0.00013 0.00002 0.00013 0.00002 0.00010 0.00005 0.00001 -0.00002 0.00025 0.00002 0.00008 0.00004 0.00001 0.00005 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00016 0.00021 -0.00001 0.00041 -0.00024 -0.00021 0.00011 -0.00003 -0.00007 0.00013 -0.00014 0.00000 -0.00061 0.00073 -0.00012 -0.00001 0.00002 -0.00001 0.00035 -0.00030 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00023 0.00029 -0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00012 -0.00008 0.00004 0.00007 0.00007 0.00025 0.00020 -0.00008 0.00009 0.00004 -0.00001 -0.00002 -0.00003 -0.00005 0.00008 0.00003 0.00007 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00007 -0.00005 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00033 -0.00090 0.00047 0.00044 0.00007 0.00008 0.00017 0.00020 0.00031 -0.00021 0.00011 0.00008 0.00006 -0.00013 0.00024 -0.00001 0.00006 0.00011 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00027 -0.00005 -0.00013 -0.00058 -0.00033 0.00130 0.00065 0.00106 0.00019 0.00002 -0.00021 -0.00004 0.00008 -0.00003 -0.00017 -0.00007 0.00024 0.00021 0.00002 -0.00023 0.00003 -0.00008 0.00006 -0.00010 -0.00006 0.00016 0.00009 0.00038 -0.00049 0.00009 -0.00008 0.00000 -0.00005 -0.00002 0.00007 -0.00029 -0.00011 0.00063 -0.00033 0.00034 -0.00016 0.00079 0.00080 -0.00010 -0.00085 -0.00194 -0.00178 0.00257 0.00273 -0.00762 -0.00693 -0.00694 -0.01216 -0.01147 -0.01148 0.00168 0.00135 -0.00090 -0.00123 -0.00048 -0.00063 -0.00045 -0.00060 -0.00003 -0.00004 -0.00006 -0.00007 0.00009 -0.00007 0.00012 -0.00004 0.00006 0.00041 0.00021 0.00057 0.00005 0.00007 0.00006 0.00008 0.00049 -0.00030 0.00017 -0.00062 -0.00017 0.00000 -0.00004 0.00012 -0.00010 0.00004 -0.00013 0.00002 0.00016 0.00001 -0.00001 -0.00015 -0.00046 0.00105 -0.00060 -0.00070 -0.00021 -0.00014 0.00007 -0.00019 -0.00029 0.00045 -0.00016 -0.00013 -0.00003 0.00018 -0.00025 0.00006 -0.00007 -0.00011 -0.00001 -0.00004 -0.00003 -0.00001 -0.00005 0.00003 -0.00025 0.00001 0.00093 0.00077 0.00048 -0.00063 -0.00017 -0.00079 -0.00015 -0.00007 0.00022 -0.00048 0.00056 -0.00008 0.00024 0.00004 -0.00027 0.00002 -0.00031 0.00029 0.00000 0.00031 -0.00031 0.00013 0.00007 -0.00020 -0.00012 -0.00037 0.00052 -0.00011 0.00007 0.00005 0.00004 0.00003 -0.00007 -0.00011 0.00033 -0.00039 0.00020 -0.00031 0.00025 -0.00107 -0.00101 0.00032 0.00124 0.00491 0.00494 -0.00176 -0.00172 0.00379 0.00339 0.00311 0.01049 0.01009 0.00981 -0.00400 -0.00342 0.00085 0.00143 0.00113 0.00108 0.00100 0.00095 -0.00012 -0.00018 0.00000 -0.00006 0.00007 0.00032 -0.00006 0.00019 -0.00031 -0.00093 -0.00028 -0.00090 -0.00003 -0.00007 0.00002 -0.00002 -0.00081 0.00016 -0.00025 0.00072 0.00020 0.00004 -0.00005 -0.00022 0.00013 -0.00001 0.00017 0.00003 -0.00024 -0.00010 -0.00007 0.00007 -0.00012 0.00015 -0.00013 -0.00026 -0.00014 -0.00006 0.00024 0.00000 0.00002 0.00024 -0.00004 -0.00005 0.00003 0.00004 0.00000 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00066 0.00005 0.00001 -0.00001 -0.00020 -0.00046 0.00003 -0.00005 0.00002 -0.00052 0.00065 -0.00012 0.00006 -0.00003 -0.00003 0.00024 -0.00029 0.00005 0.00003 0.00023 -0.00025 0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00039 0.00020 0.00022 -0.00012 0.00005 0.00003 -0.00028 -0.00022 0.00022 0.00039 0.00298 0.00317 0.00081 0.00100 -0.00383 -0.00353 -0.00387 -0.00166 -0.00136 -0.00170 -0.00221 -0.00196 -0.00017 0.00009 0.00065 0.00045 0.00055 0.00035 -0.00015 -0.00021 -0.00006 -0.00012 0.00016 0.00027 0.00006 0.00017 -0.00025 -0.00052 -0.00007 -0.00034 0.00002 0.00000 0.00008 0.00006 -0.00032 -0.00014 -0.00007 0.00011 0.00003 0.00003 -0.00008 -0.00008 0.00003 0.00003 0.00005 0.00005 -0.00008 -0.00008 -0.00008 -0.00008 2.65261 2.69326 2.37612 2.65444 2.78730 1.92486 2.63667 1.91784 1.92797 2.76287 2.69533 2.69725 2.65327 2.66107 2.76919 2.65737 2.07159 2.66164 2.06713 2.68204 2.06928 2.06868 2.08862 2.09713 2.08179 2.11492 2.16599 2.03178 2.02502 2.10487 2.02920 2.08943 2.07773 2.16570 2.03975 2.09003 2.11889 2.07380 2.11777 2.02812 2.13706 2.17565 1.98055 2.12691 2.11644 2.09532 2.07119 2.08252 2.07087 2.12977 2.06454 2.05175 2.16626 2.09975 2.09030 2.09309 2.09042 2.09286 2.09985 1.91132 1.97882 1.92432 1.87464 1.88221 1.88952 -0.05982 3.10411 -3.10205 0.00286 2.38644 -0.78853 -0.37320 2.73501 -2.32741 1.86256 -0.25908 0.43356 -1.65965 2.50189 -0.32684 2.80212 -3.10313 0.02582 3.12744 0.01836 -0.01672 -3.12579 0.04928 -3.11607 -3.08994 0.02790 3.11533 -0.04996 -0.02877 3.08912 -0.05657 3.09867 3.05195 -0.07600 3.11133 -0.02334 -0.00766 3.14087 -3.06326 0.03931 0.06609 -3.11452 0.00989 -3.14154 -3.10833 0.02343 -0.01262 3.13988 3.12180 -0.00888 0.01155 -3.14100 -3.12020 0.01044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000732 0.000133 0.005724 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069644e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 12 12 13 14 14 14 7 11 11 6 14 16 8 23 24 6 7 9 8 10 11 12 15 13 17 13 18 19 20 21 22 1.4038 1.4251 1.2575 1.4048 1.475 1.0186 1.3951 1.0149 1.0202 1.4619 1.4263 1.4273 1.404 1.4082 1.4654 1.4062 1.0962 1.4085 1.0939 1.4193 1.095 1.0947 1.1053 1.1097 1.1016 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0003|-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 = -0.0002|-DE/DX = 0.0002 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 7 6 6 14 8 8 23 6 6 7 3 3 5 1 1 5 4 4 6 5 5 12 7 7 13 1 1 2 9 9 13 10 10 12 3 3 3 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 14 16 16 23 24 24 7 9 9 5 8 8 5 10 10 6 11 11 12 15 15 13 17 17 2 8 8 13 18 18 12 19 19 20 21 22 21 22 22 121.1779 124.064 116.4095 116.0245 120.6005 116.2756 119.7415 119.0435 124.0883 116.868 119.7794 121.3663 118.8269 121.3361 116.2044 122.4465 124.6422 113.4934 121.8602 121.2614 120.0403 118.6846 119.3179 118.6513 122.0295 118.2913 117.5565 124.1155 120.3087 119.7666 119.9224 119.7731 119.9112 120.3127 109.5327 113.3667 110.2429 107.4162 107.8402 108.2597 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 11 11 7 7 14 14 16 16 6 6 6 16 16 16 23 23 24 24 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 1 1 5 5 4 4 6 6 5 5 15 15 7 7 17 17 9 9 18 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 7 7 11 11 6 6 6 6 14 14 14 14 14 14 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 10 2 8 5 8 5 8 20 21 22 20 21 22 6 11 6 11 3 8 3 8 1 10 1 10 12 15 12 15 4 11 4 11 13 17 13 17 1 2 1 2 13 18 13 18 12 19 12 19 10 19 10 -3.4117 177.8651 -177.7467 0.1418 136.5622 -45.3613 -21.4288 156.6477 -133.1314 106.9192 -14.6223 24.9361 -95.0132 143.4452 -18.5998 160.6615 -177.7867 1.4746 179.1516 1.0263 -0.9897 -179.115 2.8319 -178.5256 -177.0369 1.6057 178.4864 -2.8778 -1.6521 176.9837 -3.227 177.5706 174.8674 -4.335 178.2647 -1.3372 -0.443 179.9551 -175.4935 2.2607 3.7909 -178.4548 0.5644 -179.9987 -178.0895 1.3474 -0.7246 179.9003 178.8633 -0.5118 0.6662 -179.9613 -178.7698 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,12,13,9,10,5,7,8,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s1s5;s4s6;s5;s7;s1s2s8;s9;s10s12;s3;s9;s3;s10;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271428 0.000000 4.203830 4.762133 0.000000 3.652334 2.700201 2.864074 0.000000 2.436621 4.082089 2.446615 3.738955 0.000000 2.832526 3.591276 1.372174 2.408336 1.478628 0.000000 1.403766 3.553041 3.705808 4.176026 1.393480 2.471728 0.000000 2.453715 2.376694 2.387540 1.370431 2.443168 1.351196 2.810717 0.000000 3.689142 5.483044 2.921656 4.953513 1.404774 2.551290 2.383658 3.751390 0.000000 2.377233 4.648326 4.894862 5.569738 2.449875 3.780640 1.397823 4.207175 2.784193 0.000000 1.383363 1.227644 3.755390 2.397534 2.854509 2.478960 2.435639 1.488014 4.256133 3.668941 0.000000 4.162019 6.255948 4.322039 6.175871 2.444604 3.827351 2.759898 4.886491 1.401105 2.402144 5.068454 0.000000 3.657605 5.911294 5.140252 6.435505 2.832489 4.309588 2.405671 5.071894 2.423005 1.389045 4.837012 1.391554 0.000000 5.147547 5.357806 1.435666 3.113118 3.596877 2.469127 4.785189 3.101454 4.004305 5.982073 4.515666 5.369563 6.223944 0.000000 4.603266 6.172578 2.650476 5.175418 2.179221 2.823641 3.387691 4.157809 1.086883 3.869941 4.954910 2.131236 3.386821 3.590629 0.000000 4.719057 5.553760 1.015012 3.788633 2.617409 2.035356 3.977532 3.221254 2.625553 4.987895 4.480260 3.979621 4.985969 2.084358 2.074561 0.000000 2.590216 4.736172 5.842557 6.137573 3.428652 4.635661 2.163934 4.822392 3.870302 1.086134 3.973259 3.388205 2.148569 6.901924 4.956051 6.005678 0.000000 5.248424 7.330261 4.973068 7.099253 3.423131 4.705164 3.846319 5.856434 2.157173 3.387638 6.133821 1.086457 2.150353 5.936946 2.438849 4.466502 4.286993 0.000000 4.527310 6.798726 6.205090 7.496203 3.918140 5.395119 3.394271 6.128330 3.407680 2.151408 5.788633 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0.18485 0.48591 0.17408 -0.3938 -5.9616 0.0995 5.9755 -68.4380 -81.4058 -84.3554 -9.8578 0.2408 0.1222 9.6284 -3.3394 -6.2890 -9.8578 0.2408 0.1222 -2.1465 -45.1227 0.6971 -25.0321 -9.4476 2.3590 3.1519 8.0636 3.4331 5.2233 -1789.4703 -1276.6521 -123.1483 -13.1740 33.6396 -56.1733 -7.2627 -0.4855 -4.7233 -560.5912 -410.7091 -234.3915 -3.3340 -1.6027 10.2783 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:14,12,13,9,10,5,7,8,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s1s5;s4s6;s5;s7;s1s2s8;s9;s10s12;s3;s9;s3;s10;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304535 0.000000 4.272505 4.853936 0.000000 3.693721 2.737600 2.929517 0.000000 2.467293 4.140511 2.480059 3.782554 0.000000 2.867839 3.669648 1.404804 2.478856 1.461922 0.000000 1.403766 3.588399 3.770475 4.219037 1.426331 2.489225 0.000000 2.471971 2.407393 2.449099 1.395141 2.467370 1.404037 2.831485 0.000000 3.735786 5.563036 2.959929 5.022435 1.427350 2.552172 2.431443 3.801993 0.000000 2.387297 4.690373 4.962629 5.621581 2.484446 3.800427 1.408152 4.237882 2.828378 0.000000 1.425130 1.257456 3.798930 2.392444 2.884239 2.508138 2.464328 1.465394 4.308491 3.714551 0.000000 4.204769 6.332085 4.365057 6.243470 2.469386 3.831394 2.802804 4.934680 1.406190 2.446114 5.126519 0.000000 3.684077 5.971605 5.201060 6.498863 2.863186 4.323684 2.430850 5.114165 2.450734 1.408480 4.892447 1.419280 0.000000 5.246753 5.367486 1.475048 3.036216 3.754894 2.543726 4.951782 3.105501 4.232103 6.192633 4.514781 5.622412 6.474740 0.000000 4.645479 6.242477 2.658264 5.229365 2.192190 2.808244 3.435019 4.196179 1.096241 3.923906 4.990882 2.158457 3.434654 3.799454 0.000000 4.806711 5.686405 1.018623 3.890674 2.638936 2.069784 4.042363 3.313473 2.615754 5.042541 4.560714 3.973216 5.013580 2.128812 2.018463 0.000000 2.570156 4.738937 5.902776 6.161429 3.458291 4.647019 2.157912 4.827982 3.921678 1.093877 3.994123 3.452023 2.194226 7.087666 5.017214 6.063661 0.000000 5.299413 7.415778 5.020456 7.177827 3.456980 4.717743 3.897750 5.915790 2.169180 3.437597 6.200062 1.095014 2.182634 6.214294 2.476137 4.454338 4.361779 0.000000 4.558185 6.861990 6.274513 7.566336 3.957871 5.418222 3.424607 6.177706 3.442600 2.172531 5.852346 2.186563 1.094695 7.542884 4.335257 6.033621 2.534608 2.518038 0.000000 6.047832 6.374092 2.118390 4.134044 4.279029 3.319859 5.571679 4.100380 4.425802 6.688829 5.463783 5.755790 6.768138 1.105271 3.771119 2.333404 7.647210 6.177772 7.788272 0.000000 5.861750 5.647423 2.169277 3.017332 4.559942 3.222304 5.706736 3.504117 5.108431 7.002593 4.949204 6.514106 7.348371 1.109746 4.662858 2.760114 7.863824 7.109065 8.427530 1.785332 0.000000 4.961381 4.877381 2.124573 2.757628 3.869765 2.660952 4.863585 2.885277 4.549453 6.136946 4.143218 5.882299 6.571486 1.101624 4.304817 2.954747 6.939006 6.564398 7.636511 1.783606 1.791984 0.000000 4.528889 3.723359 2.700227 1.014877 4.167271 2.743754 4.853560 2.101883 5.234118 6.251082 3.318787 6.545557 6.982526 2.590214 5.243974 3.599746 6.890854 7.392774 8.067648 3.677597 2.256133 2.585978 0.000000 3.886241 2.306036 3.943431 1.020225 4.525255 3.358362 4.698666 2.060943 5.849980 6.059129 2.468699 6.988508 7.081603 3.995980 6.155759 4.898007 6.443096 7.972553 8.113773 5.084805 3.893820 3.594523 1.760152 0.000000 1.0175718 0.6167274 0.3899062 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= 157 157 157 157 157 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 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= 5113 LenP2D= 17746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.57D-04 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.921846594392 -645.997150837292 -0.075304242900 -646.037883508521 -0.040732671229 -645.708342451647 0.329541056874 -646.168316493450 -0.459974041803 -646.185972983937 -0.017656490487 -646.189993313944 -0.004020330007 -646.190653355453 -0.000660041508 -646.190664841457 -0.000011486005 -646.190670311159 -0.000005469702 -646.190564830626 0.000105480533 -646.190564989550 -0.000000158924 -646.190564979053 0.000000010497 -646.190565079195 -0.000000100142 -646.190565090721 -0.000000011526 -646.190565090906 -0.000000000185 -646.190565090993 -0.000000000086 -646.190565090998 -0.000000000005 -646.190565091020 -0.000000000023 -646.190565091 19 6.439403412292e+02 -3.246988794744e+03 1.087378827126e+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. -1.54923254e-01 -2.34548782e+00 3.91646044e-02 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 -0.014926247 0.009292563 -0.001358926 0.024093283 0.034625743 -0.000849121 -0.006632023 -0.017869011 0.014085721 0.013485767 -0.004931757 0.001832497 0.024136591 -0.009313434 0.003457372 -0.050742224 -0.004914514 0.002137973 -0.003649587 0.021058092 -0.000290462 0.012041811 0.038636911 -0.006223889 -0.008949686 -0.010299450 0.000745684 0.001761950 0.012395356 -0.000949917 -0.000556607 -0.041006957 -0.000539071 0.001856535 -0.016367064 0.001911941 -0.012209324 0.005642086 -0.000911820 0.010587962 -0.009483598 -0.005853469 0.004146348 -0.005678865 -0.000383362 -0.002825701 -0.001488804 0.001618897 0.002797645 0.006047878 -0.000495683 -0.003721647 -0.004713208 0.000218219 -0.005698370 0.002418055 -0.000456341 -0.000807190 -0.006689891 -0.002220885 0.012938301 -0.003991967 -0.002220371 0.000579810 0.003711263 -0.004491341 0.001757016 -0.002779441 0.001536754 0.000535589 0.005700014 -0.000300399 0.050742224 0.012638536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.202068671579 -646.202833416963 -0.000764745384 -646.202826648238 0.000006768725 -646.202835266764 -0.000008618527 -646.202756406744 0.000078860021 -646.202755798901 0.000000607843 -646.202756716967 -0.000000918066 -646.202756720994 -0.000000004027 -646.202756795928 -0.000000074933 -646.202756803245 -0.000000007318 -646.202756803381 -0.000000000136 -646.202756803424 -0.000000000043 -646.202756803434 -0.000000000010 -646.202756803 13 6.431159119568e+02 -3.223591388801e+03 1.076205805919e+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. (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 -18.816821 -18.745028 -14.027372 -14.009695 -10.020948 -9.975822 -9.962057 -9.957572 -9.943295 -9.934252 -9.919891 -9.915077 -9.914360 -9.913779 -1.011230 -0.935274 -0.873074 -0.832284 -0.787836 -0.728224 -0.690171 -0.674544 -0.645619 -0.588145 -0.584544 -0.559155 -0.523109 -0.492170 -0.483852 -0.455336 -0.439345 -0.435663 -0.418724 -0.411988 -0.403191 -0.400402 -0.383631 -0.368825 -0.360223 -0.343209 -0.336748 -0.329522 -0.324011 -0.298344 -0.283330 -0.258938 -0.228695 -0.223724 -0.212450 -0.161647 -0.077768 -0.041676 -0.027934 0.034184 0.047048 0.057456 0.068326 0.091797 0.105900 0.111608 0.121579 0.127834 0.130800 0.137333 0.155550 0.159987 0.178165 0.182726 0.195303 0.204122 0.206378 0.213561 0.233742 0.243453 0.249669 0.254702 0.262270 0.272183 0.284152 0.291918 0.302207 0.307169 0.320784 0.333119 0.349509 0.356652 0.359783 0.362495 0.372378 0.376286 0.387094 0.399545 0.404736 0.408292 0.418353 0.424152 0.437007 0.458666 0.474938 0.484462 0.507137 0.510720 0.521269 0.531524 0.544474 0.555453 0.576745 0.603254 0.617769 0.626315 0.650661 0.666552 0.692376 0.713852 0.745760 0.767147 0.795964 0.815084 0.851676 0.863445 0.867131 0.889500 0.901640 0.908098 0.941120 0.952814 0.971797 0.988549 0.997205 1.028042 1.062911 1.067049 1.101127 1.115329 1.122481 1.143034 1.165805 1.190648 1.223919 1.253800 1.304677 1.448544 1.460333 1.473322 1.717414 1.755699 22.247355 22.469775 22.522580 22.542918 22.565484 22.582008 22.656768 22.670213 22.733548 22.774724 31.499699 31.510323 41.528993 41.573127 29.114597 29.117215 22.047812 22.046828 15.956158 15.954536 15.955725 15.954982 15.958540 15.952953 15.954861 15.955948 15.955870 15.954393 2.502952 2.685209 1.812591 1.981357 1.590753 1.641125 1.778172 1.729012 1.557994 1.810439 1.622824 1.525986 1.401394 1.542284 1.450880 1.523558 1.597103 1.344719 1.501423 1.334112 1.399492 1.191752 1.364766 1.763823 1.718438 1.202216 1.629063 1.590538 1.479037 2.092768 1.542927 1.531812 1.596508 2.231911 1.706859 1.701741 1.831890 1.570288 1.753901 1.411110 1.905794 1.395167 2.220141 1.579954 1.298872 1.413723 1.519252 1.762999 1.323154 1.193806 1.142664 1.716201 1.879880 1.657297 1.808979 1.280063 1.551540 1.508500 1.155883 1.365305 1.457203 1.513950 1.656440 1.480704 1.746095 1.508003 1.555564 1.917272 1.682675 1.811785 1.529298 1.884629 2.213991 1.758012 1.770966 1.717612 1.655948 1.787916 1.957834 2.235158 1.741883 2.324904 2.116229 1.859816 2.243457 1.740072 2.173054 2.261458 1.936975 2.746143 2.200504 2.498588 2.120052 2.029850 3.223743 2.579254 2.113492 2.598554 2.812956 2.232478 2.613471 2.525705 2.422228 2.415843 2.691492 2.768745 2.714211 2.621496 3.031070 2.811339 2.910170 2.963191 2.867008 2.901934 2.804698 2.640825 2.906391 2.608998 2.791643 2.865431 2.821111 2.811194 2.873336 2.818381 2.859894 2.837263 2.799920 3.620504 3.232020 3.552882 5.189493 5.393732 57.411620 57.407785 57.394020 57.400145 57.407357 57.399707 57.401548 57.399208 57.393586 57.381058 80.071197 80.070711 105.845487 105.840661 6.431159119568D+02 PT2056.300S 2017-05-12T05:32:09.000+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 O O N N C C C C C C C C C C H H H H H H H H H H -0.228891 -0.235078 -0.436259 -0.670735 0.263334 0.252953 0.188217 0.079376 -0.392621 -0.354019 0.084436 -0.270594 -0.224036 -0.657932 0.211584 0.297789 0.266370 0.231938 0.239728 0.228877 0.216024 0.250742 0.318781 0.340014 0.00000 -9.97582 -9.96206 -9.95757 -9.94329 -9.93425 -9.91989 -9.91508 -9.91436 -9.91378 -1.01123 -0.93527 -0.87307 -0.83228 -0.78784 -0.72822 -0.69017 -0.67454 -0.64562 -0.58815 -0.58454 -0.55916 -0.52311 -0.49217 -0.48385 -0.45534 -0.43935 -0.43566 -0.41872 -0.41199 -0.40319 -0.40040 -0.38363 -0.36883 -0.36022 -0.34321 -0.33675 -0.32952 -0.32401 -0.29834 -0.28333 -0.25894 -0.22869 -0.22372 -0.21245 -0.16165 -0.07777 -0.04168 -0.02793 0.03418 0.04705 0.05746 0.06833 0.09180 0.10590 0.11161 0.12158 0.12783 0.13080 0.13733 0.15555 0.15999 0.17816 0.18273 0.19530 0.20412 0.20638 0.21356 0.23374 0.24345 0.24967 0.25470 0.26227 0.27218 0.28415 0.29192 0.30221 0.30717 0.32078 0.33312 0.34951 0.35665 0.35978 0.36249 0.37238 0.37629 0.38709 0.39954 0.40474 0.40829 0.41835 0.42415 0.43701 0.45867 0.47494 0.48446 0.50714 0.51072 0.52127 0.53152 0.54447 0.55545 0.57674 0.60325 0.61777 0.62632 0.65066 0.66655 0.69238 0.71385 0.74576 0.76715 0.79596 0.81508 0.85168 0.86344 0.86713 0.88950 0.90164 0.90810 0.94112 0.95281 0.97180 0.98855 0.99720 1.02804 1.06291 1.06705 1.10113 1.11533 1.12248 1.14303 1.16581 1.19065 1.22392 1.25380 1.30468 1.44854 1.46033 1.47332 1.71741 1.75570 22.24736 22.46977 22.52258 22.54292 22.56548 22.58201 22.65677 22.67021 22.73355 22.77472 31.49970 31.51032 41.52899 41.57313 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 -18.81682 -18.74503 -14.02737 -14.00969 -10.02095 -9.97582 -9.96206 -9.95757 -9.94329 -9.93425 -9.91989 -9.91508 -9.91436 -9.91378 -1.01123 -0.93527 -0.87307 -0.83228 -0.78784 -0.72822 -0.69017 -0.67454 -0.64562 -0.58815 -0.58454 -0.55916 -0.52311 -0.49217 -0.48385 -0.45534 -0.43935 -0.43566 -0.41872 -0.41199 -0.40319 -0.40040 -0.38363 -0.36883 -0.36022 -0.34321 -0.33675 -0.32952 -0.32401 -0.29834 -0.28333 -0.25894 -0.22869 -0.22372 -0.21245 -0.16165 -0.07777 -0.04168 -0.02793 0.03418 0.04705 0.05746 0.06833 0.09180 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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 1.13236 0.85928 0.95132 0.89814 1.00593 1.18955 1.23658 0.15435 0.35992 0.45412 1.13252 0.85916 0.97326 0.87057 1.17042 1.15825 1.04627 0.34299 0.31390 0.38841 1.15905 0.83134 0.80565 0.74572 1.03485 0.94421 1.14128 0.24470 0.14191 0.39851 1.15904 0.83137 0.81217 0.77277 0.94881 1.01634 1.18465 0.20551 0.22655 0.51266 1.17428 0.81385 0.74876 0.45531 0.91115 0.90791 0.81394 -0.10829 -0.22199 0.23718 1.17430 0.81401 0.75360 0.31239 0.91935 0.83328 0.83790 -0.07281 -0.05585 0.22022 1.17439 0.81382 0.76895 0.35485 0.86523 0.84880 0.83223 -0.05082 0.02029 0.19572 1.17427 0.81407 0.75205 0.36868 0.84234 0.90574 0.85648 -0.04183 0.01504 0.22900 1.17435 0.81406 0.74771 0.54625 0.91528 0.92453 0.78059 0.05248 0.14514 0.26688 1.17435 0.81409 0.75120 0.54143 0.90220 0.95123 0.77557 0.04314 0.14776 0.24220 1.17450 0.81393 0.79243 0.22904 0.77657 0.91186 0.78851 0.12309 0.13184 0.17808 1.17440 0.81415 0.75226 0.53738 0.92461 0.92166 0.76358 0.08550 0.05075 0.24456 1.17441 0.81417 0.75435 0.53630 0.93797 0.90798 0.75907 0.12450 -0.02977 0.24690 1.17426 0.81443 0.73160 0.70968 0.85839 0.92649 0.89590 0.14679 0.20235 0.18302 0.51793 0.28179 0.49955 0.20199 0.51036 0.22662 0.51591 0.25629 0.51513 0.25091 0.51196 0.25822 0.51420 0.26972 0.50944 0.22376 0.49535 0.19011 0.48300 0.17763 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 -0.241557 -0.255752 -0.447209 -0.669890 0.267901 0.263617 0.176540 0.084150 -0.367267 -0.343172 0.080142 -0.268850 -0.225880 -0.642908 0.200272 0.298465 0.263016 0.227805 0.233961 0.229824 0.216084 0.266802 0.314540 0.339368 0.00000 -1.57521299e-01 -2.52288720e+00 2.51788514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4004 -6.4125 0.6400 6.4568 -68.3711 -80.8771 -85.0214 -10.9738 1.6994 1.0582 9.7188 -2.7873 -6.9315 -10.9738 1.6994 1.0582 -2.3992 -48.5247 7.2659 -22.8215 -12.3310 12.5832 6.7279 8.1541 6.3493 5.6079 -1882.4879 -1290.0279 -121.1485 -5.0872 69.5929 -49.7983 15.9999 28.1189 5.4056 -568.7664 -420.1287 -241.4875 1.2541 8.9190 13.5247 0 -646.2027568 5.505E-9 9.975E-5 7.2256535,-2.0722614,-5.1533921,-8.1587661,1.2634863,0.7867751 C01 [X(C10H10N2O2)] -0.1575213 -2.5228872 0.2517885 @ -0.000165336 0.000003310 0.000007246 -0.000115753 -0.000091300 0.000007938 0.000361635 -0.000167230 0.000178037 -0.000005881 0.000091254 0.000104985 -0.000061556 -0.000036697 0.000008152 0.000056055 0.000029384 -0.000007253 0.000032228 0.000067140 -0.000001383 -0.000162787 0.000024740 -0.000057723 0.000099801 -0.000009771 -0.000021694 0.000012818 0.000022201 -0.000009173 0.000274226 0.000115195 -0.000005839 -0.000047903 0.000003952 -0.000012858 -0.000016161 -0.000032188 0.000021704 -0.000356199 0.000001136 -0.000012049 -0.000013286 -0.000012141 0.000040439 -0.000045741 -0.000012629 -0.000065551 -0.000005719 0.000004272 0.000004892 0.000000723 -0.000018522 0.000005652 -0.000012705 0.000003761 -0.000007000 0.000029040 -0.000042261 -0.000049609 -0.000237826 -0.000105895 0.000034444 0.000222421 0.000065864 -0.000156366 0.000086212 0.000028332 0.000023865 0.000071695 0.000068095 -0.000030857 180.11919999999992 AuxInfo=1/0/N:14,12,13,9,10,5,7,8,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s1s5;s4s6;s5;s7;s1s2s8;s9;s10s12;s3;s9;s3;s10;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000042997 EM64L-G09RevD.01 12-May-2017 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:14,12,13,9,10,5,7,8,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s1s5;s4s6;s5;s7;s1s2s8;s9;s10s12;s3;s9;s3;s10;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31964.inp" -scrdir="/scratch/" chk=000042997-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 000042997 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| 0.000384 0.000106 0.150618 0.035220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.627160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.0669282973 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:14,12,13,9,10,5,7,8,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s1s5;s4s6;s5;s7;s1s2s8;s9;s10s12;s3;s9;s3;s10;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304534 0.000000 4.272504 4.853936 0.000000 3.693720 2.737600 2.929518 0.000000 2.467292 4.140511 2.480059 3.782555 0.000000 2.867839 3.669648 1.404803 2.478857 1.461922 0.000000 1.403766 3.588399 3.770475 4.219037 1.426330 2.489225 0.000000 2.471970 2.407394 2.449099 1.395141 2.467370 1.404037 2.831484 0.000000 3.735786 5.563036 2.959928 5.022435 1.427350 2.552172 2.431443 3.801992 0.000000 2.387297 4.690372 4.962629 5.621581 2.484446 3.800427 1.408152 4.237882 2.828379 0.000000 1.425129 1.257456 3.798931 2.392445 2.884239 2.508139 2.464328 1.465394 4.308491 3.714551 0.000000 4.204769 6.332084 4.365056 6.243470 2.469385 3.831393 2.802803 4.934679 1.406189 2.446115 5.126519 0.000000 3.684078 5.971605 5.201060 6.498863 2.863186 4.323684 2.430850 5.114165 2.450734 1.408481 4.892447 1.419280 0.000000 5.246753 5.367486 1.475048 3.036217 3.754895 2.543726 4.951782 3.105501 4.232104 6.192634 4.514781 5.622412 6.474740 0.000000 4.645479 6.242477 2.658264 5.229365 2.192190 2.808243 3.435019 4.196179 1.096242 3.923907 4.990882 2.158457 3.434655 3.799453 0.000000 4.806710 5.686405 1.018623 3.890675 2.638936 2.069783 4.042362 3.313473 2.615754 5.042541 4.560714 3.973216 5.013581 2.128812 2.018463 0.000000 2.570157 4.738937 5.902775 6.161429 3.458291 4.647019 2.157912 4.827982 3.921677 1.093876 3.994123 3.452023 2.194226 7.087667 5.017214 6.063661 0.000000 5.299413 7.415777 5.020455 7.177826 3.456980 4.717742 3.897749 5.915789 2.169180 3.437598 6.200062 1.095013 2.182634 6.214294 2.476138 4.454337 4.361778 0.000000 4.558185 6.861989 6.274513 7.566336 3.957870 5.418222 3.424606 6.177706 3.442600 2.172531 5.852345 2.186563 1.094695 7.542884 4.335257 6.033620 2.534607 2.518038 0.000000 6.047832 6.374092 2.118389 4.134044 4.279029 3.319858 5.571679 4.100380 4.425803 6.688829 5.463783 5.755790 6.768139 1.105271 3.771119 2.333405 7.647210 6.177772 7.788273 0.000000 5.861749 5.647424 2.169277 3.017333 4.559943 3.222304 5.706736 3.504117 5.108431 7.002594 4.949205 6.514106 7.348371 1.109746 4.662857 2.760114 7.863824 7.109064 8.427529 1.785331 0.000000 4.961380 4.877381 2.124572 2.757628 3.869765 2.660952 4.863584 2.885276 4.549453 6.136946 4.143218 5.882298 6.571486 1.101624 4.304816 2.954747 6.939006 6.564398 7.636510 1.783607 1.791984 0.000000 4.528888 3.723359 2.700227 1.014877 4.167271 2.743754 4.853560 2.101884 5.234118 6.251082 3.318787 6.545556 6.982526 2.590213 5.243973 3.599746 6.890854 7.392774 8.067647 3.677596 2.256133 2.585977 0.000000 3.886240 2.306036 3.943431 1.020224 4.525255 3.358362 4.698666 2.060943 5.849980 6.059129 2.468699 6.988507 7.081603 3.995980 6.155759 4.898007 6.443096 7.972552 8.113773 5.084805 3.893820 3.594523 1.760152 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:14,12,13,9,10,5,7,8,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s1s5;s4s6;s5;s7;s1s2s8;s9;s10s12;s3;s9;s3;s10;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0175718 0.6167275 0.3899062 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= 5113 LenP2D= 17746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.57D-04 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.949694731275 -646.006447416837 -0.056752685562 -646.017070949495 -0.010623532658 -645.748772388994 0.268298560500 -646.188735683872 -0.439963294878 -646.194507092920 -0.005771409048 -646.201406429986 -0.006899337065 -646.202626418824 -0.001219988838 -646.202647213947 -0.000020795123 -646.202655249643 -0.000008035696 -646.202737540142 -0.000082290499 -646.202737467770 0.000000072371 -646.202737737623 -0.000000269852 -646.202737782036 -0.000000044413 -646.202737819214 -0.000000037179 -646.202737821935 -0.000000002721 -646.202737822098 -0.000000000163 -646.202737822117 -0.000000000019 -646.202737822 18 6.431160062915e+02 -3.223591580946e+03 1.076205908535e+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=85047422. 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= 8.08D+02 2.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.67D+02 1.87D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 7.00D-01 1.01D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 3.16D-04 1.79D-03. 53 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 5.76D-08 2.00D-05. 8 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 6.26D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.41D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.218 -15.849 158.412 -2.693 -3.666 57.541 463.871 -107.514 399.895 -5.349 -18.298 87.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1052.500S 2017-05-12T05:36:50.000+02:00 -18.81682 -18.74503 -14.02738 -14.00970 -10.02095 -9.97582 -9.96206 -9.95758 -9.94330 -9.93425 -9.91988 -9.91507 -9.91435 -9.91377 -1.01123 -0.93527 -0.87308 -0.83229 -0.78783 -0.72822 -0.69017 -0.67454 -0.64562 -0.58814 -0.58454 -0.55915 -0.52311 -0.49217 -0.48385 -0.45534 -0.43935 -0.43566 -0.41872 -0.41199 -0.40319 -0.40040 -0.38363 -0.36883 -0.36022 -0.34320 -0.33674 -0.32952 -0.32401 -0.29834 -0.28333 -0.25894 -0.22869 -0.22372 -0.21245 -0.16165 -0.07776 -0.04167 -0.02793 0.03418 0.04705 0.05746 0.06833 0.09180 0.10590 0.11161 0.12158 0.12783 0.13080 0.13733 0.15555 0.15999 0.17817 0.18273 0.19530 0.20412 0.20639 0.21356 0.23374 0.24347 0.24964 0.25471 0.26227 0.27219 0.28417 0.29192 0.30222 0.30716 0.32078 0.33313 0.34949 0.35666 0.35977 0.36250 0.37238 0.37628 0.38708 0.39956 0.40474 0.40831 0.41835 0.42414 0.43701 0.45869 0.47494 0.48446 0.50716 0.51074 0.52126 0.53154 0.54448 0.55545 0.57674 0.60324 0.61777 0.62631 0.65067 0.66655 0.69239 0.71385 0.74575 0.76715 0.79594 0.81508 0.85166 0.86343 0.86711 0.88951 0.90163 0.90809 0.94112 0.95283 0.97180 0.98856 0.99722 1.02804 1.06289 1.06705 1.10112 1.11531 1.12250 1.14305 1.16581 1.19066 1.22394 1.25379 1.30467 1.44852 1.46035 1.47332 1.71743 1.75573 22.24736 22.46978 22.52259 22.54292 22.56549 22.58201 22.65677 22.67022 22.73355 22.77473 31.49970 31.51032 41.52899 41.57313 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 -0.241516 -0.255780 -0.447203 -0.669908 0.268181 0.263519 0.176466 0.084277 -0.367418 -0.343233 0.080119 -0.268842 -0.225918 -0.642924 0.200297 0.298469 0.263010 0.227799 0.233966 0.229833 0.216084 0.266801 0.314538 0.339381 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 -0.241516 -0.255780 -0.148734 -0.015989 0.268181 0.263519 0.176466 0.084277 -0.167121 -0.080223 0.080119 -0.041044 0.008049 0.069794 0.00000 8.84148236e-02 2.52950563e+00 -2.16906563e-01 2.07218129e+02 -1.58493672e+01 1.58411769e+02 -2.69254740e+00 -3.66569463e+00 5.75408910e+01 -9.1726 -7.1911 -0.0005 -0.0003 0.0005 7.3681 59.9312 71.6751 86.2764 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 59.9250 71.6229 86.2753 104.1864 145.4823 219.4638 268.6581 270.8296 295.5073 333.6861 354.9089 379.5904 419.4402 432.0672 438.9542 468.7891 519.7455 527.7458 540.8963 617.5496 623.1209 652.1423 668.3716 697.6419 733.0253 758.0169 843.4004 850.2020 887.5433 934.5387 974.4007 976.2603 1035.4272 1070.2969 1078.6352 1109.9724 1115.0949 1145.6467 1172.1919 1201.7912 1242.9292 1284.1480 1336.5904 1359.6611 1401.6935 1442.4956 1447.1662 1457.3891 1472.8239 1490.3169 1523.9643 1561.6445 1589.6088 1611.0533 1628.5535 1640.7694 2948.7392 3036.8038 3102.3148 3123.4209 3143.9414 3160.4421 3177.1855 3530.3410 3579.0633 3693.9445 1.2739 2.1620 3.3110 6.0056 4.1730 4.3881 4.2488 4.5140 2.8470 2.2369 2.1032 4.4679 6.0127 1.7315 6.6946 2.1103 4.9382 1.1764 4.3153 6.1807 5.8839 6.8189 6.6742 7.7631 3.2840 1.4453 3.5920 1.6281 4.2417 1.3766 1.8748 2.2986 2.0551 3.6219 1.9589 1.6375 1.4512 2.0552 1.1054 2.8408 2.1651 2.0633 2.8031 2.5552 7.8524 1.8225 1.4588 1.8332 1.0563 1.3705 1.7181 4.0398 2.0446 4.1641 7.7271 3.7573 1.0449 1.0906 1.0994 1.0864 1.0892 1.0943 1.0993 1.0467 1.0757 1.1011 0.0027 0.0065 0.0145 0.0384 0.0520 0.1245 0.1807 0.1951 0.1465 0.1467 0.1561 0.3793 0.6232 0.1904 0.7600 0.2732 0.7860 0.1931 0.7439 1.3888 1.3460 1.7086 1.7566 2.2261 1.0397 0.4893 1.5054 0.6934 1.9687 0.7083 1.0488 1.2908 1.2982 2.4445 1.3428 1.1886 1.0631 1.5893 0.8949 2.4174 1.9707 2.0047 2.9504 2.7832 9.0899 2.2343 1.8000 2.2941 1.3500 1.7935 2.3509 5.8046 3.0439 6.3679 12.0746 5.9597 5.3530 5.9257 6.2344 6.2444 6.3429 6.4400 6.5382 7.6859 8.1188 8.8521 2.2176 2.0138 3.6503 2.0097 0.5812 3.4248 10.8997 11.2577 22.9400 49.3132 75.0852 12.1230 1.9468 50.3385 3.3751 84.1627 19.2242 141.1078 3.0071 3.6130 5.6345 4.5270 1.3296 12.4005 21.5822 86.9942 8.8616 1.6707 9.8707 3.1588 0.4685 2.2602 9.4513 98.4037 65.0158 32.9891 6.4980 38.3353 1.6037 22.6443 7.1212 19.8866 9.0769 22.1128 39.5127 25.5929 12.2160 59.6878 12.8524 5.2006 156.6238 88.2114 378.4263 35.3232 237.8047 304.7308 103.9620 34.0853 11.9694 9.4736 11.2363 19.7532 13.1024 109.2902 19.2095 30.4265 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 -0.01 -0.01 0.03 -0.02 -0.05 0.00 0.02 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.05 0.00 0.01 0.04 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.01 0.02 -0.05 -0.01 0.09 0.01 0.00 -0.09 0.06 -0.02 -0.10 0.00 0.01 0.08 0.01 0.01 -0.05 0.00 0.01 0.04 -0.27 -0.26 0.56 -0.14 0.49 0.04 0.20 -0.33 -0.24 -0.05 0.01 -0.11 0.01 0.02 -0.06 -0.01 -0.02 -0.08 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.02 -0.01 0.12 0.00 -0.01 0.04 0.00 0.00 0.05 -0.01 -0.01 -0.04 0.00 0.00 0.06 0.00 0.00 0.11 -0.01 -0.01 -0.09 -0.01 -0.01 0.01 0.00 0.00 0.07 0.00 0.00 -0.04 0.05 0.07 -0.18 0.01 0.00 0.20 -0.04 -0.03 -0.05 -0.01 -0.01 -0.17 0.01 0.01 0.13 -0.01 0.00 -0.08 -0.04 -0.10 0.17 -0.15 0.42 -0.41 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