Gaussian 09 GINC-KIMIK2066 CBGUSER 000063145 EM64L-G09RevD.01 2-Jun-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:11,14,13,12,10,7,8,6,5,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s5;s6;s2s4s8;s6;s7;s8;s10;s12s13;s7;s3;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20804.inp" -scrdir="/scratch/" chk=000063145.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 000063145 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 5 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 7 24 9 5 6 16 5 9 7 8 10 11 15 9 12 13 17 18 19 20 14 21 14 22 23 1.4128 0.9727 1.227 1.3751 1.3962 1.013 1.3014 1.384 1.5086 1.4016 1.3972 1.5108 1.0953 1.4905 1.3974 1.3959 1.087 1.0954 1.0959 1.0947 1.3948 1.0861 1.3952 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 5 3 3 4 3 3 8 1 1 1 5 5 11 6 6 9 2 2 4 6 6 13 7 7 7 18 18 19 8 8 14 10 10 14 12 12 13 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 24 6 16 16 9 4 7 7 8 10 10 5 11 15 11 15 15 9 12 12 4 8 8 13 17 17 18 19 20 19 20 20 14 21 21 14 22 22 13 23 23 107.7401 119.0999 122.3641 118.5359 119.1144 125.8547 116.5467 117.5977 118.8576 121.8051 119.3371 106.042 111.0882 108.4936 110.8231 110.7199 109.606 118.2241 120.6583 121.1176 122.6424 118.5085 118.8491 120.1259 120.5159 119.3582 110.2282 111.7176 111.4828 106.294 108.6013 108.329 119.4875 121.4479 119.0646 120.1889 119.9016 119.9095 120.2021 119.9155 119.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 24 24 24 6 6 16 16 5 5 16 16 9 9 5 5 3 3 3 4 4 4 3 3 10 10 3 3 8 8 1 1 1 5 5 5 15 15 15 6 6 12 12 6 6 9 9 6 6 17 17 8 8 21 21 10 10 22 22 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 5 5 5 5 6 6 6 6 5 5 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 11 15 4 7 4 7 8 10 8 10 3 7 2 8 1 11 15 1 11 15 9 12 9 12 13 17 13 17 18 19 20 18 19 20 18 19 20 2 4 2 4 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 66.923 -172.5913 -52.0472 0.124 179.779 -179.786 -0.131 0.0053 179.9091 179.9188 -0.1774 -0.1786 -179.8304 -179.9238 0.1046 -116.4635 122.8791 1.0296 63.221 -57.4364 -179.286 -0.0635 179.9715 -179.9697 0.0653 -179.9646 0.0488 -0.0613 179.9522 63.6253 -54.3197 -175.6874 -178.7589 63.2961 -58.0717 -56.2592 -174.2042 64.428 -179.9614 0.0114 0.0034 179.9763 -0.0257 179.9746 -179.9897 0.0106 0.0184 -179.9759 -179.9949 0.0108 -0.018 -179.9997 179.9817 0.0 0.0217 -179.9966 -179.984 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 144 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= 5083 LenP2D= 17627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.41D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00341 0.01279 0.01560 0.01728 0.01851 0.01950 0.02008 0.02134 0.02138 0.02139 0.02148 0.02150 0.02155 0.02396 0.02522 0.04789 0.05486 0.05652 0.05893 0.06178 0.08380 0.13121 0.15103 0.15658 0.16000 0.16002 0.16008 0.16051 0.16071 0.17962 0.19213 0.20770 0.22011 0.22569 0.23506 0.24296 0.24813 0.25126 0.25574 0.27574 0.29849 0.31414 0.33827 0.34181 0.34285 0.34676 0.35170 0.35235 0.35254 0.35476 0.35997 0.40327 0.41927 0.42736 0.42946 0.45317 0.45655 0.45875 0.46468 0.47012 0.47523 0.48443 0.52389 0.65962 0.93254 RFO step: Lambda=-4.06175397D-07. 1 2 3 0.00183317 0.00000193 0.00000000 0.00000173 0.00000111 0.00000111 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 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.73497 1.91006 2.38386 2.60819 2.66420 1.93148 2.50173 2.70192 2.90134 2.69542 2.67814 2.92351 2.10371 2.82872 2.67852 2.65832 2.07194 2.08300 2.08480 2.09313 2.65705 2.06917 2.68540 2.06971 2.06835 1.83756 2.10768 2.08966 2.08582 2.10939 2.16921 2.07867 2.03531 2.05139 2.12121 2.11059 1.89635 1.91889 1.89899 1.95811 1.88351 1.90687 2.10153 2.07420 2.10746 2.11532 2.14069 2.02717 2.07903 2.10094 2.10322 1.88813 1.92583 1.96552 1.88923 1.88769 1.90552 2.10455 2.05040 2.12824 2.10595 2.08525 2.09199 2.09206 2.09918 2.09195 -0.03914 2.10991 -2.08562 -0.00204 3.14071 3.13183 -0.00860 0.00054 -3.13966 -3.13335 0.00964 -0.00007 3.14039 -3.13901 0.00330 -3.09194 1.06596 -1.03561 0.05072 -2.07457 2.10705 0.00279 -3.13985 -3.14020 0.00035 3.14036 -0.00130 0.00021 -3.14144 0.93309 -1.13064 3.01843 3.04545 0.98172 -1.15240 -1.14976 3.06969 0.93558 3.13767 -0.00466 -0.00286 3.13800 -0.00052 -3.14147 3.14003 -0.00093 -0.00062 3.14116 3.14103 -0.00037 0.00012 -3.14104 3.14104 -0.00011 0.00046 -3.14157 -3.14132 -0.00016 0.00027 -0.00001 0.00006 0.00002 -0.00004 -0.00001 -0.00004 0.00000 -0.00009 0.00000 0.00001 0.00004 -0.00009 -0.00005 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00020 -0.00003 0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00008 0.00011 -0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00004 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 -0.00022 0.00003 0.00009 0.00001 -0.00003 -0.00006 -0.00010 -0.00005 0.00000 -0.00003 0.00007 -0.00014 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00006 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00060 -0.00007 -0.00003 0.00009 -0.00012 0.00011 0.00011 -0.00022 -0.00003 0.00003 0.00000 -0.00012 0.00024 -0.00045 -0.00044 0.00050 0.00026 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00000 0.00000 0.00000 0.00045 0.00032 -0.00034 0.00003 -0.00014 -0.00031 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00106 -0.00153 -0.00135 0.00019 0.00014 0.00049 0.00044 -0.00013 -0.00017 -0.00044 -0.00048 -0.00013 -0.00008 0.00002 0.00003 0.00304 0.00310 0.00273 0.00299 0.00305 0.00268 0.00004 0.00005 0.00008 0.00009 -0.00002 0.00002 -0.00007 -0.00002 0.00036 -0.00012 0.00028 0.00008 -0.00040 0.00000 0.00060 0.00012 0.00052 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00010 -0.00004 -0.00009 0.00000 -0.00002 -0.00004 -0.00006 -0.00002 0.00005 0.00004 0.00011 0.00004 -0.00003 0.00006 -0.00001 0.00040 0.00001 0.00010 0.00000 -0.00007 0.00000 0.00004 0.00007 -0.00007 -0.00001 0.00004 -0.00001 -0.00026 -0.00019 0.00010 -0.00005 0.00001 -0.00005 -0.00005 0.00021 -0.00006 -0.00002 0.00005 -0.00001 0.00001 0.00009 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 -0.00024 0.00029 0.00006 -0.00006 0.00000 -0.00036 0.00020 0.00020 -0.00046 0.00038 0.00007 -0.00003 0.00001 0.00002 -0.00014 0.00010 0.00004 0.00000 0.00000 0.00000 0.00009 -0.00002 -0.00001 -0.00004 -0.00006 0.00003 -0.00004 -0.00010 0.00014 -0.00001 0.00004 -0.00003 0.00004 0.00005 -0.00009 -0.00034 -0.00102 -0.00070 -0.00013 0.00032 0.00035 0.00080 0.00034 0.00042 -0.00014 -0.00005 -0.00047 -0.00091 0.00070 0.00078 -0.00071 -0.00041 -0.00047 -0.00030 0.00000 -0.00005 0.00002 0.00003 -0.00007 -0.00006 -0.00003 -0.00002 0.00005 0.00007 -0.00027 -0.00027 -0.00029 -0.00090 -0.00090 -0.00092 -0.00068 -0.00067 -0.00069 -0.00048 -0.00056 -0.00048 -0.00057 0.00002 0.00010 0.00002 0.00011 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00007 -0.00006 -0.00016 -0.00003 0.00007 -0.00004 0.00006 0.00078 -0.00021 0.00014 0.00009 -0.00006 -0.00003 -0.00001 -0.00004 -0.00012 -0.00002 0.00002 0.00006 -0.00040 -0.00021 0.00010 -0.00007 -0.00001 -0.00007 -0.00002 0.00015 -0.00009 -0.00003 0.00003 -0.00002 -0.00001 0.00069 -0.00007 -0.00004 0.00011 -0.00013 0.00006 -0.00013 0.00007 0.00003 -0.00003 0.00000 -0.00048 0.00044 -0.00025 -0.00090 0.00088 0.00032 -0.00003 0.00001 0.00002 -0.00014 0.00000 0.00014 0.00000 0.00000 -0.00001 0.00054 0.00030 -0.00034 -0.00001 -0.00020 -0.00027 -0.00006 -0.00013 0.00019 -0.00001 0.00004 -0.00003 0.00006 0.00004 -0.00011 -0.00140 -0.00255 -0.00205 0.00006 0.00046 0.00084 0.00124 0.00021 0.00025 -0.00057 -0.00053 -0.00061 -0.00099 0.00072 0.00082 0.00232 0.00268 0.00226 0.00269 0.00305 0.00262 0.00006 0.00008 0.00001 0.00003 -0.00006 0.00000 -0.00001 0.00004 0.00009 -0.00039 -0.00001 -0.00082 -0.00130 -0.00092 -0.00008 -0.00055 -0.00017 -0.00045 -0.00055 -0.00047 -0.00057 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00006 -0.00007 0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00004 0.00002 0.00005 2.73576 1.90984 2.38399 2.60829 2.66414 1.93145 2.50171 2.70188 2.90122 2.69540 2.67816 2.92357 2.10331 2.82850 2.67862 2.65825 2.07193 2.08293 2.08478 2.09328 2.65696 2.06914 2.68543 2.06969 2.06835 1.83825 2.10761 2.08962 2.08593 2.10926 2.16927 2.07854 2.03537 2.05142 2.12118 2.11058 1.89587 1.91933 1.89874 1.95720 1.88439 1.90719 2.10150 2.07421 2.10747 2.11519 2.14069 2.02731 2.07903 2.10094 2.10321 1.88867 1.92613 1.96518 1.88922 1.88749 1.90525 2.10449 2.05027 2.12843 2.10594 2.08529 2.09196 2.09212 2.09922 2.09184 -0.04054 2.10735 -2.08767 -0.00198 3.14117 3.13268 -0.00736 0.00074 -3.13940 -3.13393 0.00911 -0.00068 3.13939 -3.13829 0.00412 -3.08962 1.06864 -1.03335 0.05342 -2.07151 2.10968 0.00285 -3.13977 -3.14018 0.00038 3.14030 -0.00130 0.00020 -3.14140 0.93318 -1.13103 3.01842 3.04463 0.98042 -1.15332 -1.14984 3.06914 0.93540 3.13722 -0.00521 -0.00333 3.13743 -0.00055 -3.14147 3.14001 -0.00091 -0.00063 3.14114 3.14097 -0.00044 0.00013 -3.14106 3.14103 -0.00016 0.00047 -3.14153 -3.14130 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000040 0.006255 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.938538e-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 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 7 24 9 5 6 16 5 9 7 8 10 11 15 9 12 13 17 18 19 20 14 21 14 22 23 1.4473 1.0108 1.2615 1.3802 1.4098 1.0221 1.3239 1.4298 1.5353 1.4264 1.4172 1.5471 1.1132 1.4969 1.4174 1.4067 1.0964 1.1023 1.1032 1.1076 1.406 1.095 1.4211 1.0952 1.0945 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 6 5 3 3 4 3 3 8 1 1 1 5 5 11 6 6 9 2 2 4 6 6 13 7 7 7 18 18 19 8 8 14 10 10 14 12 12 13 1 3 3 3 4 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 24 24 24 6 6 16 16 5 5 16 16 9 9 5 5 3 3 3 4 4 4 3 3 10 10 3 3 8 8 1 1 1 5 5 5 15 15 15 6 6 12 12 6 6 9 9 6 6 17 17 8 8 21 21 10 10 22 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 7 7 7 5 5 5 5 6 6 6 6 5 5 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 11 15 4 7 4 7 8 10 8 10 3 7 2 8 1 11 15 1 11 15 9 12 9 12 13 17 13 17 18 19 20 18 19 20 18 19 20 2 4 2 4 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 -2.2428 120.8887 -119.4972 -0.1167 179.9497 179.4409 -0.4927 0.0308 -179.889 -179.5279 0.5524 -0.0041 179.931 -179.8522 0.1893 -177.1551 61.0748 -59.3362 2.9063 -118.8638 120.7252 0.1598 -179.9001 -179.9199 0.0202 179.9293 -0.0744 0.0123 -179.9915 53.4621 -64.781 172.9432 174.4914 56.2483 -66.0276 -65.8765 175.8804 53.6046 179.7753 -0.2669 -0.1637 179.7941 -0.0297 -179.9931 179.9102 -0.0532 -0.0357 179.9751 179.968 -0.0211 0.0068 -179.9681 179.9686 -0.0064 0.0265 -179.9984 -179.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,14,13,12,10,7,8,6,5,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s5;s6;s2s4s8;s6;s7;s8;s10;s12s13;s7;s3;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.954151 0.000000 3.341233 4.008523 0.000000 2.832367 2.291956 2.383474 0.000000 2.334523 3.447735 1.375123 1.301379 0.000000 4.510250 3.585100 1.396227 2.821255 2.389124 0.000000 1.412800 4.697894 2.453838 2.405958 1.508641 3.747916 0.000000 4.844248 2.339421 2.408944 2.475456 2.741590 1.401622 4.249627 0.000000 4.109978 1.226994 2.781852 1.384033 2.315567 2.482365 3.692078 1.490506 0.000000 5.679913 4.752160 2.440875 4.218390 3.681668 1.397195 4.894250 2.415712 3.767960 0.000000 2.411319 5.038693 3.531351 2.930191 2.485750 4.701143 1.510790 5.007436 4.227027 5.882688 0.000000 6.196693 2.800805 3.695070 3.754805 4.138779 2.432036 5.646992 1.397412 2.515390 2.798785 6.359444 0.000000 6.866481 4.993321 3.709483 5.072605 4.808846 2.420398 6.142901 2.784544 4.274755 1.395869 7.066051 2.418681 0.000000 7.085339 4.193292 4.194559 4.887241 4.990345 2.798709 6.456460 2.411867 3.787848 2.419440 7.268653 1.394809 1.395207 0.000000 2.043866 5.573163 2.519231 3.314767 2.155211 3.914828 1.095303 4.728127 4.469668 4.823330 2.143058 6.101629 6.171248 6.711290 0.000000 3.570610 5.021417 1.013033 3.290949 2.099663 2.080157 2.638297 3.319691 3.794615 2.633382 3.764742 4.505651 4.019994 4.777152 2.259008 0.000000 5.855029 5.710657 2.696637 4.855197 4.062826 2.162441 5.025354 3.406785 4.643157 1.087015 6.062053 3.885713 2.148918 3.399411 4.713459 2.458977 0.000000 2.709254 6.073570 4.405003 3.951248 3.439122 5.664477 2.151002 6.059645 5.284527 6.784277 1.095403 7.426097 8.025295 8.303354 2.457094 4.462970 6.850074 0.000000 2.662235 4.553302 4.036791 2.715617 2.783868 5.026570 2.169976 5.029379 3.974183 6.321699 1.095901 6.317363 7.385145 7.382914 3.067135 4.486729 6.663638 1.753431 0.000000 3.362946 5.169166 3.509563 3.232448 2.738481 4.571331 2.166116 4.934913 4.332359 5.646735 1.094653 6.221349 6.796389 7.041746 2.527771 3.696955 5.799042 1.778523 1.775885 0.000000 6.725609 2.539936 4.578379 4.127834 4.784114 3.423819 6.276390 2.171664 2.756595 3.884758 6.867963 1.086121 3.395836 2.144072 6.860460 5.459765 4.971598 7.948999 6.660517 6.766875 0.000000 7.784783 6.060276 4.590882 6.130851 5.781495 3.403770 7.044597 3.870834 5.361023 2.154132 7.990027 3.401734 1.086290 2.153620 6.959749 4.730721 2.470333 8.912022 8.376317 7.676249 4.288269 0.000000 8.125819 4.865627 5.280826 5.857472 6.048663 3.884978 7.526323 3.397683 4.665736 3.402416 8.306715 2.153316 2.153320 1.086277 7.797248 5.849049 4.292496 9.353688 8.372990 8.059629 2.464205 2.478071 0.000000 0.972664 5.171985 3.218437 3.167435 2.535276 4.325667 1.944094 4.780568 4.266268 5.369024 3.241931 6.083743 6.552626 6.856494 2.232301 3.346643 5.480343 3.548959 3.581419 4.084894 6.679736 7.415362 7.888419 0.000000 1.4435632 0.4673939 0.3804667 -9.98746 -9.97600 -9.97435 -9.92968 -9.92785 -9.92573 -9.91841 -9.91799 -9.88800 -0.97599 -0.96040 -0.93637 -0.84688 -0.80483 -0.73156 -0.70833 -0.69603 -0.62649 -0.60345 -0.59008 -0.56175 -0.52966 -0.52242 -0.49328 -0.47183 -0.43877 -0.43083 -0.42937 -0.42127 -0.40602 -0.38217 -0.35415 -0.35332 -0.34950 -0.34596 -0.33908 -0.32884 -0.32297 -0.29239 -0.27141 -0.24625 -0.23616 -0.22203 -0.21549 -0.18993 -0.08581 -0.06509 -0.03511 0.01866 0.02925 0.04855 0.08354 0.10316 0.10966 0.12056 0.12332 0.12904 0.13249 0.14360 0.15715 0.16520 0.17606 0.18736 0.19378 0.20380 0.21037 0.21831 0.23163 0.24091 0.24435 0.25704 0.27253 0.27953 0.28431 0.29369 0.29959 0.30703 0.31100 0.33429 0.34355 0.34844 0.35724 0.36744 0.36912 0.37042 0.37458 0.38759 0.40690 0.41444 0.42883 0.43309 0.43540 0.45596 0.46394 0.49313 0.49637 0.51079 0.52752 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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 -18.77187 -18.72376 -14.07927 -13.99169 -9.99791 -9.98746 -9.97600 -9.97435 -9.92968 -9.92785 -9.92573 -9.91841 -9.91799 -9.88800 -0.97599 -0.96040 -0.93637 -0.84688 -0.80483 -0.73156 -0.70833 -0.69603 -0.62649 -0.60345 -0.59008 -0.56175 -0.52966 -0.52242 -0.49328 -0.47183 -0.43877 -0.43083 -0.42937 -0.42127 -0.40602 -0.38217 -0.35415 -0.35332 -0.34950 -0.34596 -0.33908 -0.32884 -0.32297 -0.29239 -0.27141 -0.24625 -0.23616 -0.22203 -0.21549 -0.18993 -0.08581 -0.06509 -0.03511 0.01866 0.02925 0.04855 0.08354 0.10316 0.10966 0.12056 0.12332 0.12904 0.13249 0.14360 0.15715 0.16520 0.17606 0.18736 0.19378 0.20380 0.21037 0.21831 0.23163 0.24091 0.24435 0.25704 0.27253 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5.915834 4.351606 9.317817 8.092970 8.016093 2.537138 2.511334 0.000000 1.010759 3.782105 3.636300 1.908488 2.256834 4.541945 1.971678 4.387534 3.244704 5.918855 3.089570 5.696710 6.924651 6.836341 2.714498 4.221811 6.351168 3.487501 3.150051 4.015231 5.946308 7.960316 7.823596 0.000000 1.3508243 0.4714704 0.3596275 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 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= 5074 LenP2D= 17548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.91D-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 -645.852998702420 -644.908027276059 0.944971426361 -645.763635556338 -0.855608280280 -646.149877369135 -0.386241812796 -646.169263137924 -0.019385768789 -646.181051697133 -0.011788559209 -646.182440009552 -0.001388312418 -646.182711126143 -0.000271116591 -646.182787635461 -0.000076509318 -646.182812869296 -0.000025233836 -646.182814823161 -0.000001953865 -646.182830255637 -0.000015432476 -646.182830327494 -0.000000071856 -646.182830381554 -0.000000054060 -646.182830428636 -0.000000047082 -646.182830443699 -0.000000015063 -646.182830444015 -0.000000000316 -646.182830444060 -0.000000000045 -646.182830444071 -0.000000000011 -646.182830444 19 6.441422123594e+02 -3.225893046661e+03 1.076671336147e+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= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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. -8.43669377e-01 -3.27774273e+00 -8.98245020e-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 0.033294664 0.013950979 0.018136447 -0.003945588 0.060446901 0.000050962 -0.007504728 0.004841120 0.000843630 0.012379716 0.006725684 -0.001703832 0.009982005 -0.016539378 -0.008944360 -0.009119596 -0.008860035 -0.000083494 -0.012773752 -0.003321232 -0.015267522 0.016630588 0.007247138 0.000083621 -0.019741729 -0.023263098 0.001225305 -0.003777234 -0.015372614 0.000084734 0.013156448 0.004718151 -0.002179825 -0.009933337 0.001732045 -0.000125313 -0.001082675 -0.011433329 -0.000105221 -0.010210252 0.009644208 0.000062133 -0.003546549 -0.014419311 -0.006167738 0.005316866 -0.006608281 -0.000729473 0.001900694 -0.007068930 -0.000112287 0.005089005 -0.004614511 -0.000158547 -0.004957660 0.004272302 0.002716932 -0.003145802 -0.002208052 -0.004563208 0.005867675 0.006266011 0.000048786 -0.003935087 -0.004653855 -0.000071164 -0.005740481 0.001863670 0.000037310 -0.004203190 -0.003345585 0.016922122 0.060446901 0.011624149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.211705424095 -646.211716854281 -0.000011430186 -646.211716334147 0.000000520134 -646.211716940161 -0.000000606013 -646.211716992450 -0.000000052289 -646.211716995696 -0.000000003246 -646.211716995982 -0.000000000286 -646.211716996018 -0.000000000036 -646.211716996017 0.000000000001 -646.211716996 9 6.431712605491e+02 -3.200405790970e+03 1.064286844160e+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= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744697 -18.743299 -14.088510 -14.014536 -10.014879 -10.009363 -9.991713 -9.976504 -9.942472 -9.942437 -9.940929 -9.931258 -9.930922 -9.905818 -0.963099 -0.940012 -0.922603 -0.843128 -0.805468 -0.730263 -0.714160 -0.691549 -0.629544 -0.609878 -0.594233 -0.563033 -0.529964 -0.525442 -0.490876 -0.455682 -0.443890 -0.435957 -0.426458 -0.414923 -0.411160 -0.379112 -0.366345 -0.360318 -0.355408 -0.354156 -0.341488 -0.335102 -0.330906 -0.285405 -0.275632 -0.253806 -0.245736 -0.226622 -0.211577 -0.208003 -0.098159 -0.076951 -0.047702 0.013628 0.015413 0.063963 0.079702 0.097838 0.101627 0.105205 0.112969 0.115279 0.127803 0.142700 0.153013 0.158298 0.162110 0.172668 0.179897 0.187045 0.198943 0.200694 0.212639 0.225766 0.234572 0.244865 0.258716 0.270912 0.273045 0.274979 0.277149 0.303203 0.306310 0.322043 0.333162 0.335973 0.342821 0.351673 0.354338 0.360399 0.366804 0.380875 0.390976 0.393791 0.397005 0.415809 0.416747 0.427286 0.434871 0.478874 0.487593 0.499443 0.506974 0.514043 0.554759 0.559992 0.583798 0.598081 0.620883 0.633161 0.647811 0.663677 0.668337 0.685740 0.762347 0.781154 0.791544 0.799069 0.803986 0.835569 0.851165 0.880687 0.895168 0.913610 0.933442 0.942430 0.957137 0.969967 0.995323 1.020954 1.047917 1.064767 1.075042 1.104516 1.112606 1.124581 1.146442 1.160399 1.194229 1.265422 1.282026 1.365156 1.442075 1.464314 1.700911 1.712627 22.273599 22.421485 22.485951 22.548705 22.554072 22.563243 22.609214 22.646323 22.652988 22.748455 31.456777 31.528182 41.530673 41.560227 29.117984 29.117148 22.043957 22.044776 15.955478 15.956250 15.954710 15.959431 15.953651 15.953531 15.956145 15.954779 15.955226 15.956504 2.081450 2.415998 2.374437 2.141071 1.604659 1.665086 1.645561 1.644159 1.675479 1.655955 1.579202 1.617764 1.620310 1.306081 1.532477 1.594999 1.153876 1.473635 1.434031 1.211644 1.261316 1.449698 1.566233 1.606106 1.467388 1.423922 1.248371 1.234501 1.619028 2.188670 1.440999 1.298815 2.120824 1.780167 2.217249 2.354901 1.754284 1.622708 1.708007 1.866961 1.407542 1.815152 1.477410 1.334806 1.544580 1.514200 1.235263 1.644456 1.418971 1.349818 1.274514 1.520068 1.704663 1.511068 1.781675 1.397123 1.955141 1.461923 1.554346 1.220750 1.267026 1.723870 1.216724 1.716627 1.454593 1.808046 1.447475 1.697346 1.830249 1.536887 1.614369 1.896808 2.195079 1.526357 1.841557 1.823441 1.755351 1.791374 2.278431 2.435828 2.172484 1.540320 2.306827 1.624723 2.734759 1.533021 2.213333 1.997230 1.746881 3.046764 2.384930 2.154122 2.033355 3.473879 2.192284 2.409564 2.219613 2.224369 2.743165 2.654356 2.665715 2.736601 2.565650 2.609384 2.613173 2.742466 2.579454 2.715911 2.922150 2.698994 2.837541 2.805475 2.724062 2.923276 2.936703 2.866833 2.738216 2.696170 2.720238 2.717233 2.653925 2.913395 2.622963 2.793904 2.679200 2.767919 2.920851 3.731466 3.183466 3.862915 5.131273 4.979882 57.410023 57.411840 57.408089 57.403544 57.402176 57.402703 57.378477 57.396769 57.395754 57.382752 80.072877 80.070116 105.848781 105.843635 6.431712605491D+02 PT2464.600S Fri Jun 2 19:08:30 2017 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 -0.391301 -0.203311 -0.432681 0.091564 0.079537 0.389301 -0.168205 0.025089 -0.053453 -0.419638 -0.713967 -0.328361 -0.205730 -0.243722 0.190020 0.309172 0.234987 0.235976 0.280759 0.215480 0.285054 0.239423 0.241291 0.342716 0.00000 -10.00936 -9.99171 -9.97650 -9.94247 -9.94244 -9.94093 -9.93126 -9.93092 -9.90582 -0.96310 -0.94001 -0.92260 -0.84313 -0.80547 -0.73026 -0.71416 -0.69155 -0.62954 -0.60988 -0.59423 -0.56303 -0.52996 -0.52544 -0.49088 -0.45568 -0.44389 -0.43596 -0.42646 -0.41492 -0.41116 -0.37911 -0.36635 -0.36032 -0.35541 -0.35416 -0.34149 -0.33510 -0.33091 -0.28541 -0.27563 -0.25381 -0.24574 -0.22662 -0.21158 -0.20800 -0.09816 -0.07695 -0.04770 0.01363 0.01541 0.06396 0.07970 0.09784 0.10163 0.10521 0.11297 0.11528 0.12780 0.14270 0.15301 0.15830 0.16211 0.17267 0.17990 0.18704 0.19894 0.20069 0.21264 0.22577 0.23457 0.24486 0.25872 0.27091 0.27305 0.27498 0.27715 0.30320 0.30631 0.32204 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0.86006 1.31906 1.04630 1.00171 0.43715 0.23379 0.34636 1.15909 0.83114 0.82318 0.74489 0.98407 1.01596 1.13618 0.08429 0.21542 0.41956 1.15968 0.83039 0.87475 0.74926 1.04705 0.98589 0.92040 0.21086 0.03625 0.29637 1.17446 0.81409 0.78001 0.30671 0.91294 0.85681 0.76078 0.00824 0.11294 0.17536 1.17436 0.81391 0.76383 0.31230 0.82506 0.93148 0.82405 -0.08925 -0.11261 0.15269 1.17440 0.81408 0.73862 0.56916 0.81134 0.85276 0.89794 0.07035 0.07175 0.11273 1.17431 0.81390 0.75121 0.47588 0.92709 0.88166 0.81437 0.00616 -0.09747 0.19404 1.17451 0.81395 0.78912 0.27968 0.87135 0.86485 0.75919 0.21337 0.08927 0.17258 1.17432 0.81411 0.74669 0.54156 0.91357 0.91035 0.80981 0.07258 0.18101 0.24264 1.17426 0.81434 0.72968 0.67217 0.92808 0.91930 0.85935 0.23892 0.20659 0.12527 1.17440 0.81399 0.75697 0.56821 0.90948 0.94012 0.75500 0.03777 0.16035 0.19888 1.17444 0.81413 0.76001 0.52628 0.92501 0.90805 0.76194 0.04921 0.05919 0.21379 1.17440 0.81415 0.75386 0.54246 0.94518 0.88903 0.77549 0.14436 0.00164 0.20756 0.51249 0.26887 0.49107 0.19107 0.51364 0.25137 0.50702 0.23192 0.50769 0.25011 0.51081 0.31226 0.50813 0.21252 0.51455 0.24850 0.51430 0.24621 0.45594 0.15546 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 -0.447807 -0.213333 -0.413791 -0.110906 0.097668 0.404178 -0.113132 0.058858 -0.027870 -0.406644 -0.667967 -0.315169 -0.192046 -0.248111 0.218649 0.317862 0.234988 0.261064 0.242202 0.176928 0.279348 0.236942 0.239488 0.388601 0.00000 -1.33954797e+00 -2.75921970e+00 -1.25898104e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4048 -7.0132 -3.2000 8.4272 -82.9773 -83.2067 -85.4484 -5.0065 -4.1132 -1.6423 0.9001 0.6708 -1.5709 -5.0065 -4.1132 -1.6423 -130.5662 -48.0409 -24.1213 -5.2509 -16.4522 -31.9840 -2.2483 -4.2900 -28.6286 -5.5045 -2908.2264 -865.4677 -314.7279 -39.1817 -85.8049 27.5478 -182.4838 -18.3447 -171.7729 -550.1718 -551.7163 -200.7642 -26.8385 11.6372 8.3579 0 -646.211717 5.021E-9 6.915E-5 0.6692337,0.4987092,-1.1679429,-3.7221781,-3.0580612,-1.2209967 C01 [X(C10H10N2O2)] -1.339548 -2.7592197 -1.258981 @ -0.000065199 0.000240999 0.000081266 0.000009348 0.000070152 0.000006096 -0.000038206 -0.000055808 -0.000030224 0.000049315 -0.000022188 0.000038461 0.000059457 0.000110750 -0.000044109 0.000056675 0.000027507 0.000012513 -0.000080164 -0.000401629 0.000003640 0.000057613 0.000013965 0.000017396 -0.000045802 -0.000103506 -0.000083343 -0.000033243 0.000003100 0.000003794 -0.000017038 0.000073511 0.000016548 -0.000080614 0.000013602 0.000003990 0.000017950 -0.000039508 -0.000005392 0.000041908 0.000035706 0.000016510 0.000002016 0.000079271 -0.000055843 -0.000003281 0.000005960 0.000028711 -0.000004270 -0.000002534 0.000012214 -0.000020453 -0.000007909 -0.000035797 0.000007431 -0.000032813 -0.000022268 -0.000011712 -0.000047543 -0.000017402 0.000016828 -0.000003680 -0.000008902 0.000001216 0.000006295 0.000011979 -0.000000690 -0.000009114 0.000000847 0.000080916 0.000045415 0.000049312 180.11919999999992 AuxInfo=1/0/N:11,14,13,12,10,7,8,6,5,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s5;s6;s2s4s8;s6;s7;s8;s10;s12s13;s7;s3;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000063145 EM64L-G09RevD.01 2-Jun-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:11,14,13,12,10,7,8,6,5,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s5;s6;s2s4s8;s6;s7;s8;s10;s12s13;s7;s3;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20215.inp" -scrdir="/scratch/" chk=000063145-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 000063145 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| 0.000317 0.000065 0.040789 0.013504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.243895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.7359818231 160 376 160 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,14,13,12,10,7,8,6,5,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s5;s6;s2s4s8;s6;s7;s8;s10;s12s13;s7;s3;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706871 0.000000 3.709987 4.097300 0.000000 2.598873 2.346122 2.390850 0.000000 2.423473 3.540996 1.380197 1.323857 0.000000 4.846221 3.696135 1.409833 2.849469 2.425490 0.000000 1.447286 4.780285 2.514600 2.435348 1.535322 3.824728 0.000000 4.967962 2.422738 2.425163 2.484229 2.776267 1.426353 4.311589 0.000000 4.018579 1.261482 2.836088 1.429794 2.395559 2.537041 3.780921 1.496891 0.000000 6.138652 4.893544 2.467026 4.266315 3.727370 1.417211 4.980605 2.474033 3.842600 0.000000 2.452653 5.778757 3.102281 3.528245 2.558290 4.418414 1.547056 5.101284 4.756254 5.369199 0.000000 6.344121 2.906388 3.719767 3.793432 4.193664 2.448296 5.728982 1.417413 2.533629 2.838632 6.473553 0.000000 7.278667 5.127839 3.737427 5.120043 4.859936 2.434682 6.233080 2.834855 4.331721 1.406723 6.674496 2.446698 0.000000 7.371813 4.310915 4.230326 4.936175 5.052355 2.821124 6.552422 2.452333 3.825381 2.457063 7.153256 1.406049 1.421052 0.000000 2.091072 5.434800 2.787629 3.147878 2.155951 4.122541 1.113235 4.772604 4.400849 5.130762 2.183709 6.161546 6.430280 6.873571 0.000000 4.060794 5.118058 1.022096 3.295077 2.085363 2.109937 2.672559 3.355526 3.857260 2.673575 2.931613 4.549632 4.068273 4.835521 2.701287 0.000000 6.403100 5.851920 2.721063 4.897313 4.095956 2.186794 5.100914 3.467282 4.722377 1.096423 5.299611 3.935055 2.178738 3.452727 5.112417 2.495079 0.000000 2.633986 6.641533 4.127488 4.369781 3.490954 5.480060 2.161626 6.143777 5.689033 6.417841 1.102278 7.532344 7.745019 8.237163 2.529966 3.881432 6.284221 0.000000 2.756559 5.503718 3.386279 3.474820 2.785551 4.507151 2.190229 5.009130 4.586899 5.499805 1.103230 6.315975 6.698194 7.054505 3.102024 3.415478 5.552734 1.787058 0.000000 3.426642 6.271107 2.926765 4.075236 2.898710 4.212467 2.222201 5.160866 5.135393 4.906107 1.107636 6.470328 6.261096 6.940889 2.520106 2.424024 4.637513 1.789633 1.801900 0.000000 6.716047 2.567109 4.577371 4.118030 4.801388 3.427544 6.313288 2.154126 2.706369 3.933160 7.133213 1.094956 3.453129 2.191986 6.811545 5.481720 5.029543 8.160326 6.895629 7.260311 0.000000 8.261300 6.203254 4.628185 6.186699 5.838958 3.427505 7.142759 3.930093 5.426964 2.166717 7.486878 3.437403 1.095245 2.183772 7.271104 4.788629 2.502233 8.540075 7.539672 6.957499 4.361446 0.000000 8.405343 4.984666 5.324844 5.916038 6.120138 3.915621 7.630525 3.444757 4.705965 3.444272 8.230586 2.174085 2.183154 1.094525 7.954986 5.915833 4.351606 9.317817 8.092970 8.016092 2.537138 2.511334 0.000000 1.010759 3.782105 3.636300 1.908489 2.256834 4.541945 1.971678 4.387534 3.244704 5.918855 3.089570 5.696710 6.924651 6.836342 2.714498 4.221812 6.351168 3.487500 3.150051 4.015231 5.946308 7.960316 7.823596 0.000000 C10H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,14,13,12,10,7,8,6,5,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s5;s6;s2s4s8;s6;s7;s8;s10;s12s13;s7;s3;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3508243 0.4714704 0.3596275 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= 5074 LenP2D= 17548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.91D-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 -645.905766832952 -645.195593008054 0.710173824898 -645.852030544930 -0.656437536876 -646.143571371503 -0.291540826574 -646.190751347068 -0.047179975565 -646.208760030130 -0.018008683061 -646.211206660419 -0.002446630289 -646.211678576384 -0.000471915965 -646.211726533866 -0.000047957481 -646.211730614699 -0.000004080833 -646.211697409545 0.000033205154 -646.211697411768 -0.000000002223 -646.211697566099 -0.000000154331 -646.211697595531 -0.000000029431 -646.211697622016 -0.000000026485 -646.211697623167 -0.000000001151 -646.211697623213 -0.000000000047 -646.211697623202 0.000000000012 -646.211697623 18 6.431714649127e+02 -3.200406358756e+03 1.064287214397e+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=85047415. 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= 4.31D+02 1.48D+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= 1.68D+02 1.67D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 8.91D-01 9.11D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 6.83D-04 2.83D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 1.55D-07 4.78D-05. 11 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 1.34D-11 2.94D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.56D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.939 -1.635 145.126 3.384 5.151 61.185 307.324 -3.883 358.745 12.373 23.312 94.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1029.700S Fri Jun 2 19:12:57 2017 -18.74469 -18.74329 -14.08851 -14.01453 -10.01487 -10.00936 -9.99171 -9.97650 -9.94246 -9.94243 -9.94092 -9.93125 -9.93092 -9.90581 -0.96310 -0.94001 -0.92260 -0.84313 -0.80547 -0.73026 -0.71416 -0.69155 -0.62954 -0.60987 -0.59423 -0.56303 -0.52996 -0.52544 -0.49087 -0.45568 -0.44388 -0.43595 -0.42645 -0.41492 -0.41115 -0.37911 -0.36634 -0.36031 -0.35540 -0.35415 -0.34148 -0.33510 -0.33090 -0.28540 -0.27563 -0.25380 -0.24573 -0.22662 -0.21157 -0.20800 -0.09816 -0.07695 -0.04769 0.01363 0.01542 0.06397 0.07971 0.09784 0.10163 0.10522 0.11298 0.11528 0.12783 0.14271 0.15301 0.15831 0.16211 0.17270 0.17992 0.18708 0.19895 0.20074 0.21264 0.22581 0.23470 0.24487 0.25876 0.27092 0.27312 0.27501 0.27715 0.30320 0.30632 0.32207 0.33316 0.33599 0.34281 0.35174 0.35435 0.36040 0.36679 0.38090 0.39097 0.39381 0.39702 0.41581 0.41678 0.42727 0.43487 0.47890 0.48757 0.49942 0.50696 0.51404 0.55477 0.55998 0.58382 0.59808 0.62086 0.63318 0.64780 0.66373 0.66833 0.68572 0.76236 0.78114 0.79152 0.79910 0.80402 0.83560 0.85117 0.88073 0.89518 0.91365 0.93347 0.94246 0.95714 0.96999 0.99534 1.02098 1.04791 1.06485 1.07504 1.10451 1.11266 1.12457 1.14645 1.16045 1.19423 1.26548 1.28203 1.36517 1.44206 1.46429 1.70091 1.71262 22.27361 22.42149 22.48596 22.54871 22.55408 22.56325 22.60921 22.64633 22.65299 22.74846 31.45678 31.52818 41.53068 41.56023 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 -0.447827 -0.213363 -0.413843 -0.110975 0.097814 0.404212 -0.113168 0.058879 -0.027807 -0.406653 -0.667953 -0.315160 -0.192037 -0.248143 0.218652 0.317870 0.234942 0.261058 0.242204 0.176936 0.279336 0.236927 0.239490 0.388611 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 -0.059216 -0.213363 -0.095974 -0.110975 0.097814 0.404212 0.105484 0.058879 -0.027807 -0.171710 0.012244 -0.035823 0.044890 -0.008654 0.00000 1.30398091e+00 -3.04774156e+00 -6.47267016e-02 1.77938985e+02 -1.63490325e+00 1.45125955e+02 3.38431003e+00 5.15053606e+00 6.11845021e+01 -5.0559 -0.0010 -0.0009 0.0006 5.0650 8.1851 40.6432 64.1712 128.5780 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 40.5902 64.1628 128.5774 160.2720 181.1598 221.9993 240.5755 277.8054 296.0111 359.3013 420.1384 435.1906 464.6884 517.6592 529.1716 555.1220 585.3899 595.6582 629.6098 647.7834 684.7474 708.4572 753.8311 773.6994 798.1848 844.3121 879.4745 883.3134 953.7473 971.0204 995.8107 1004.4869 1032.2921 1074.7294 1078.4825 1107.8414 1118.6572 1171.1836 1190.7536 1236.4092 1251.2698 1271.6926 1282.3151 1310.3167 1386.0752 1390.8427 1406.8050 1427.7163 1458.2056 1465.9939 1476.5170 1501.7024 1560.6041 1594.1685 1608.6465 1626.2320 2932.3236 2982.6054 3082.4084 3113.2387 3127.0264 3145.3978 3157.9918 3173.5979 3241.1825 3535.2125 4.0977 4.3887 5.4091 4.5969 4.5129 1.6320 1.9466 6.4998 4.4420 5.1646 3.3915 3.5229 5.1950 4.8348 4.5230 4.5243 2.3596 1.9919 1.2247 4.2943 3.6956 3.8831 4.9407 1.5835 3.2526 5.1823 1.5289 2.6486 3.4083 1.3701 3.2647 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