Gaussian 09 GINC-KIMIK2068 CBGUSER 000229113 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:20OOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;s1;s1s5;;s7;s5s7;s6s8;s2s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12352.inp" -scrdir="/scratch/" chk=000229113.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 5 6 11 12 11 12 6 9 13 10 14 8 9 11 15 10 12 16 17 18 19 20 1.4639 1.4639 1.4119 1.4119 1.1922 1.1922 1.5078 1.5108 1.094 1.5108 1.094 1.5463 1.5323 1.5334 1.1208 1.5322 1.5334 1.1208 1.1117 1.1154 1.1154 1.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 1 1 6 6 9 1 1 5 5 10 8 8 8 9 9 11 7 7 7 10 10 12 5 5 5 7 7 17 6 6 6 8 8 19 2 2 3 2 2 4 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 9 13 9 13 13 10 14 10 14 14 9 11 15 11 15 15 10 12 16 12 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 7 7 4 8 8 111.0305 116.7899 113.1648 118.3098 121.1596 115.6369 116.7898 113.1647 118.3104 121.1594 115.6367 117.0678 104.7605 109.3013 110.0173 108.0245 107.2663 117.0675 104.76 109.3016 110.0145 108.025 107.2693 114.2991 108.288 109.6903 109.4335 109.0752 105.7013 114.2992 109.6896 108.2887 109.0748 109.4337 105.7012 119.1771 109.572 131.2025 119.177 109.5723 131.2012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 11 11 9 9 13 13 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 9 9 15 15 7 7 7 12 12 12 16 16 16 7 7 10 10 16 16 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 3 7 4 8 10 14 10 14 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 12 16 10 12 16 10 12 16 5 17 18 5 17 18 5 17 18 2 3 2 3 2 3 6 19 20 6 19 20 6 19 20 2 4 2 4 2 4 -176.6257 5.6267 176.6496 -5.6295 -0.0004 154.1592 -154.1596 0.0 -31.5851 -153.84 91.2632 35.8738 -86.381 158.7221 -168.5648 69.1804 -45.7165 31.5858 -91.2615 153.8416 -35.8732 -158.7206 86.3825 168.565 45.7176 -69.1793 0.0001 122.148 -123.1721 -122.1518 -0.004 114.6759 123.1716 -114.6805 -0.0006 -35.4063 86.2209 -158.5876 83.9792 -154.3936 -39.2021 -159.2294 -37.6022 77.5893 -3.2884 179.3257 -129.9306 52.6835 112.8052 -64.5807 35.4058 158.5861 -86.2226 -83.9767 39.2036 154.395 159.2296 -77.5902 37.6012 3.2953 -179.3497 129.9351 -52.7098 -112.7998 64.5552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3782 LenP2D= 13902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.61D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00349 0.00873 0.01112 0.01378 0.01986 0.02094 0.03170 0.03187 0.03861 0.03958 0.04048 0.04093 0.04792 0.05338 0.05669 0.05976 0.06920 0.08156 0.08209 0.08851 0.09296 0.11019 0.13794 0.14017 0.15229 0.16385 0.17450 0.19492 0.23214 0.24982 0.25105 0.25386 0.26465 0.27429 0.28192 0.28535 0.28717 0.29829 0.30078 0.30853 0.31479 0.31599 0.31873 0.32035 0.32374 0.32421 0.33016 0.34354 0.34360 0.41497 0.42465 0.94947 1.08823 RFO step: Lambda=-8.81244170D-07. 1 2 3 0.00103624 0.00000131 0.00000000 0.00000225 0.00000187 0.00000187 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.87470 2.87469 2.71340 2.71341 2.32933 2.32933 2.82549 2.87241 2.07251 2.87242 2.07251 2.94019 2.93164 2.90770 2.09088 2.93169 2.90767 2.09085 2.09352 2.08879 2.08879 2.09353 1.91112 2.01454 1.97605 2.07132 2.08233 2.03830 2.01462 1.97603 2.07128 2.08233 2.03830 2.03821 1.83016 1.93064 1.92930 1.88030 1.84626 2.03828 1.83020 1.93068 1.92963 1.88015 1.84588 1.94862 1.89759 1.93261 1.92160 1.89054 1.87141 1.94876 1.93267 1.89746 1.89057 1.92154 1.87137 2.12253 1.92027 2.23973 2.12264 1.92032 2.23982 -3.02622 0.15096 3.01964 -0.15016 0.00012 2.68183 -2.68169 0.00002 -0.50986 -2.63327 1.59822 0.69244 -1.43097 2.80052 -2.89748 1.26229 -0.78941 0.51001 -1.59824 2.63334 -0.69231 -2.80056 1.43102 2.89771 0.78946 -1.26214 0.00067 2.14306 -2.15767 -2.14122 0.00117 1.98362 2.15912 -1.98167 0.00078 -0.67863 1.43084 -2.81107 1.41103 -2.76268 -0.72141 -2.86265 -0.75318 1.28809 -0.09069 3.08954 -2.30154 0.87868 1.95088 -1.15208 0.67771 2.81034 -1.43165 -1.41232 0.72031 2.76151 2.86172 -1.28884 0.75236 0.08868 -3.08353 2.29984 -0.87236 -1.95280 1.15817 -0.00004 -0.00003 0.00008 0.00006 0.00019 0.00019 -0.00002 0.00005 0.00001 0.00004 0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00003 0.00007 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00010 -0.00001 0.00012 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00006 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00008 0.00006 -0.00007 0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00006 -0.00009 0.00007 -0.00009 0.00007 -0.00009 -0.00021 -0.00020 -0.00031 -0.00031 -0.00037 -0.00037 -0.00025 -0.00028 -0.00011 -0.00028 -0.00011 -0.00042 0.00009 -0.00011 0.00016 0.00006 -0.00009 0.00017 0.00006 -0.00001 -0.00001 0.00006 0.00017 0.00007 0.00012 -0.00001 -0.00028 0.00012 0.00001 0.00013 0.00002 -0.00028 0.00012 0.00000 0.00005 -0.00034 0.00003 0.00005 0.00024 -0.00004 0.00003 -0.00037 -0.00021 0.00015 0.00051 0.00020 -0.00013 -0.00024 0.00011 -0.00002 0.00008 0.00010 -0.00028 -0.00005 -0.00003 0.00015 0.00011 -0.00013 -0.00004 0.00031 -0.00021 -0.00008 0.00024 0.00302 -0.00108 0.00184 0.00052 -0.00008 -0.00038 0.00028 -0.00001 -0.00022 -0.00040 -0.00028 -0.00018 -0.00036 -0.00024 -0.00064 -0.00082 -0.00070 0.00011 0.00028 0.00034 0.00010 0.00027 0.00033 0.00049 0.00065 0.00071 -0.00047 -0.00075 -0.00031 -0.00055 -0.00083 -0.00039 -0.00070 -0.00098 -0.00054 0.00047 0.00051 0.00066 0.00057 0.00060 0.00075 0.00090 0.00093 0.00108 0.00120 -0.00325 0.00115 -0.00330 0.00094 -0.00351 0.00017 -0.00014 0.00006 0.00033 0.00002 0.00022 -0.00025 -0.00056 -0.00036 0.00023 -0.00122 0.00006 -0.00139 0.00041 -0.00104 0.00048 0.00049 0.00045 0.00044 0.00036 0.00037 0.00038 0.00047 0.00009 0.00047 0.00009 0.00051 -0.00013 0.00018 -0.00025 -0.00015 0.00019 -0.00023 -0.00004 -0.00002 -0.00002 -0.00004 -0.00015 -0.00020 -0.00029 -0.00041 0.00034 0.00027 -0.00024 -0.00029 -0.00038 0.00034 0.00027 -0.00027 -0.00001 0.00049 0.00054 -0.00021 -0.00057 -0.00031 -0.00003 0.00047 0.00032 -0.00013 -0.00032 -0.00023 0.00016 0.00040 -0.00036 0.00023 -0.00020 -0.00031 0.00036 0.00023 0.00023 -0.00032 -0.00018 0.00030 -0.00002 -0.00027 0.00024 -0.00005 -0.00032 0.00169 0.00132 0.00258 -0.00178 -0.00007 0.00056 -0.00063 -0.00001 0.00150 0.00199 0.00191 0.00133 0.00182 0.00174 0.00190 0.00239 0.00231 -0.00158 -0.00190 -0.00202 -0.00138 -0.00171 -0.00183 -0.00202 -0.00234 -0.00246 -0.00036 -0.00017 -0.00035 -0.00088 -0.00068 -0.00086 -0.00044 -0.00025 -0.00042 -0.00113 -0.00132 -0.00164 -0.00090 -0.00110 -0.00141 -0.00141 -0.00160 -0.00192 -0.00034 -0.00076 -0.00033 -0.00075 -0.00004 -0.00046 0.00161 0.00202 0.00174 0.00162 0.00203 0.00175 0.00191 0.00231 0.00204 0.00152 -0.00321 0.00131 -0.00341 0.00114 -0.00358 0.00026 0.00029 0.00014 0.00013 0.00000 0.00000 0.00014 0.00019 -0.00002 0.00019 -0.00002 0.00009 -0.00004 0.00007 -0.00009 -0.00010 0.00010 -0.00006 0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00013 -0.00017 -0.00042 0.00007 0.00039 -0.00023 -0.00016 -0.00036 0.00006 0.00039 -0.00028 0.00005 0.00014 0.00057 -0.00015 -0.00033 -0.00036 0.00000 0.00010 0.00011 0.00002 0.00019 -0.00003 0.00003 0.00016 -0.00025 0.00022 -0.00012 -0.00021 0.00007 0.00019 0.00020 -0.00017 -0.00007 0.00018 -0.00006 0.00004 0.00003 -0.00013 -0.00008 0.00472 0.00023 0.00442 -0.00126 -0.00015 0.00018 -0.00035 -0.00001 0.00128 0.00160 0.00164 0.00114 0.00146 0.00150 0.00125 0.00157 0.00161 -0.00146 -0.00162 -0.00168 -0.00128 -0.00144 -0.00150 -0.00153 -0.00169 -0.00175 -0.00083 -0.00092 -0.00065 -0.00142 -0.00151 -0.00125 -0.00113 -0.00122 -0.00096 -0.00066 -0.00081 -0.00098 -0.00034 -0.00050 -0.00066 -0.00051 -0.00067 -0.00084 0.00085 -0.00401 0.00082 -0.00405 0.00089 -0.00398 0.00178 0.00187 0.00180 0.00195 0.00204 0.00197 0.00166 0.00175 0.00168 0.00174 -0.00443 0.00137 -0.00480 0.00155 -0.00462 2.87496 2.87498 2.71354 2.71354 2.32933 2.32933 2.82564 2.87260 2.07249 2.87261 2.07249 2.94028 2.93159 2.90776 2.09079 2.93160 2.90777 2.09080 2.09354 2.08876 2.08876 2.09355 1.91114 2.01440 1.97588 2.07091 2.08240 2.03869 2.01439 1.97588 2.07092 2.08240 2.03870 2.03793 1.83020 1.93078 1.92987 1.88014 1.84593 2.03792 1.83020 1.93078 1.92974 1.88017 1.84607 1.94859 1.89762 1.93277 1.92135 1.89075 1.87129 1.94855 1.93275 1.89764 1.89077 1.92137 1.87129 2.12271 1.92021 2.23977 2.12267 1.92019 2.23974 -3.02151 0.15119 3.02405 -0.15142 -0.00004 2.68201 -2.68204 0.00001 -0.50858 -2.63167 1.59985 0.69358 -1.42951 2.80202 -2.89623 1.26386 -0.78779 0.50855 -1.59986 2.63166 -0.69359 -2.80200 1.42952 2.89618 0.78777 -1.26390 -0.00016 2.14215 -2.15833 -2.14264 -0.00034 1.98237 2.15799 -1.98289 -0.00018 -0.67929 1.43003 -2.81205 1.41069 -2.76318 -0.72207 -2.86316 -0.75385 1.28726 -0.08983 3.08552 -2.30073 0.87463 1.95178 -1.15605 0.67949 2.81221 -1.42985 -1.41037 0.72235 2.76348 2.86338 -1.28709 0.75404 0.09042 -3.08796 2.30121 -0.87716 -1.95125 1.15356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000041 0.003918 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.719517e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 5 6 11 12 11 12 6 9 13 10 14 8 9 11 15 10 12 16 17 18 19 20 1.5212 1.5212 1.4359 1.4359 1.2326 1.2326 1.4952 1.52 1.0967 1.52 1.0967 1.5559 1.5514 1.5387 1.1064 1.5514 1.5387 1.1064 1.1078 1.1053 1.1053 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 1 1 6 6 9 1 1 5 5 10 8 8 8 9 9 11 7 7 7 10 10 12 5 5 5 7 7 17 6 6 6 8 8 19 2 2 3 2 2 4 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 9 13 9 13 13 10 14 10 14 14 9 11 15 11 15 15 10 12 16 12 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 7 7 4 8 8 109.4994 115.4244 113.2193 118.6781 119.3089 116.7862 115.429 113.2184 118.6757 119.309 116.7861 116.7811 104.8602 110.6173 110.5408 107.733 105.783 116.7847 104.8629 110.62 110.5595 107.7247 105.7612 111.6479 108.7239 110.7305 110.0994 108.3199 107.2239 111.6557 110.734 108.7163 108.3216 110.0959 107.2215 121.6122 110.0235 128.3272 121.6183 110.0261 128.3324 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 12 12 11 11 9 9 13 13 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 9 9 15 15 7 7 7 12 12 12 16 16 16 7 7 10 10 16 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 3 7 4 8 10 14 10 14 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 12 16 10 12 16 10 12 16 5 17 18 5 17 18 5 17 18 2 3 2 3 2 3 6 19 20 6 19 20 6 19 20 2 4 2 4 2 -173.3897 8.6492 173.0124 -8.6034 0.0067 153.6574 -153.6496 0.001 -29.2127 -150.8752 91.5711 39.6741 -81.9884 160.4579 -166.0135 72.3241 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0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:20OOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;s1;s1s5;;s7;s5s7;s6s8;s2s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.257707 0.000000 3.781620 2.248613 0.000000 3.781790 2.248606 4.462543 0.000000 1.463851 3.935930 3.899404 4.683510 0.000000 1.463851 3.935928 4.683383 3.899553 1.507826 0.000000 2.897385 2.407331 2.486180 3.616835 2.556448 2.977743 0.000000 2.897387 2.407330 3.616841 2.486170 2.977752 2.556447 1.546305 0.000000 2.533558 3.564599 3.065197 4.745452 1.510782 2.591647 1.532253 2.625863 0.000000 2.533556 3.564594 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13264 0.85901 0.97096 0.95942 1.23349 1.01283 1.10255 0.41964 0.25273 0.33411 1.13244 0.85914 0.96437 0.87091 1.19547 1.01252 1.21420 0.39030 0.11635 0.42145 1.13247 0.85916 0.98116 0.82107 1.14744 1.13712 1.12158 0.35652 0.22873 0.34529 1.13247 0.85916 0.98116 0.82107 1.14712 1.13751 1.12151 0.35614 0.22917 0.34524 1.17436 0.81411 0.76220 0.53565 0.89188 0.88228 0.80882 0.10758 0.02436 0.07829 1.17436 0.81411 0.76219 0.53565 0.89192 0.88218 0.80888 0.10748 0.02441 0.07836 1.17426 0.81410 0.72201 0.61812 0.87427 0.86976 0.90544 0.09615 0.00505 0.16337 1.17426 0.81410 0.72201 0.61812 0.87424 0.86982 0.90540 0.09632 0.00495 0.16333 1.17424 0.81420 0.72441 0.65607 0.86175 0.91896 0.90545 0.09331 0.16042 0.15114 1.17424 0.81420 0.72441 0.65607 0.86186 0.91884 0.90547 0.09343 0.16027 0.15117 1.17459 0.81388 0.80762 0.24392 0.82201 0.83482 0.80692 0.14706 0.05596 0.12917 1.17459 0.81388 0.80762 0.24392 0.82223 0.83457 0.80694 0.14699 0.05604 0.12914 0.51673 0.24725 0.51673 0.24725 0.50478 0.22535 0.50478 0.22534 0.50845 0.27466 0.50431 0.24272 0.50431 0.24272 0.50845 0.27466 5.3078 -0.0078 -5.3653 7.5471 -69.6709 -75.2723 -68.3730 -0.0066 3.8841 -0.0039 1.4345 -4.1669 2.7324 -0.0066 3.8841 -0.0039 16.4885 -0.1068 -5.8273 26.8637 0.0464 -4.1793 -7.5639 0.0081 -5.0007 -0.0088 -908.0189 -846.5714 -295.6968 0.0007 40.3993 0.0823 0.0019 1.3810 0.0522 -302.3829 -205.6519 -173.8273 0.0216 19.8649 0.0287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:20OOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;s1;s1s5;;s7;s5s7;s6s8;s2s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.135321 0.000000 3.648928 2.331640 0.000000 3.647204 2.331709 4.603670 0.000000 1.521224 3.931286 3.831297 4.641859 0.000000 1.521221 3.931040 4.643354 3.829107 1.495188 0.000000 2.836511 2.437678 2.497865 3.660859 2.541051 2.963675 0.000000 2.836871 2.437707 3.660941 2.497907 2.963770 2.541200 1.555880 0.000000 2.570989 3.629795 3.059476 4.790735 1.520014 2.593708 1.551355 2.646248 0.000000 2.571057 3.629380 4.791400 3.057728 2.593681 1.520020 2.646326 1.551385 2.954009 0.000000 2.951967 1.435871 1.232629 3.509243 3.233786 3.736631 1.538687 2.452807 2.539560 3.657147 0.000000 2.954051 1.435873 3.509525 1.232629 3.738118 3.235060 2.452842 1.538674 3.657987 2.539861 2.345176 0.000000 2.198280 4.883040 4.482543 5.647887 1.096725 2.245846 3.530967 4.057772 2.239597 3.550250 4.110393 4.788844 0.000000 2.198267 4.882692 5.649522 4.479912 2.245846 1.096724 4.057688 3.531111 3.550291 2.239600 4.787210 4.111683 2.568921 0.000000 3.934842 3.074795 2.830644 4.332328 3.459402 3.931900 1.106445 2.203938 2.162532 3.402391 2.125536 3.160828 4.365128 5.005468 0.000000 3.935147 3.075395 4.332001 2.832377 3.931594 3.459317 2.203964 1.106433 3.401831 2.162440 3.161685 2.125223 5.005083 4.365050 2.335137 0.000000 3.449844 4.539419 3.994872 5.471575 2.149157 3.026953 2.194368 3.088982 1.107844 3.194282 3.471945 4.379724 2.655555 3.854666 2.396241 3.582250 0.000000 3.100022 3.930692 2.654913 5.498939 2.172937 3.500847 2.169436 3.542134 1.105338 4.013357 2.617965 4.321538 2.527486 4.396933 2.567783 4.284758 1.781651 0.000000 3.100146 3.929948 5.499282 2.652579 3.500868 2.172987 3.542110 2.169486 4.013349 1.105338 4.320480 2.617989 4.396962 2.527561 4.285153 2.568017 4.299525 5.038992 0.000000 3.449838 4.539219 5.472395 3.993479 3.026842 2.149066 3.089391 2.194352 3.194356 1.107846 4.379434 3.471953 3.854479 2.655394 3.583428 2.395816 3.038702 4.299598 1.781625 0.000000 1.2584379 1.1591427 0.7810813 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= 134 134 135 135 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3780 LenP2D= 13892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.66D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.507517719313 -609.572033673004 -0.064515953691 -609.662237655372 -0.090203982368 -609.108182042621 0.554055612751 -609.712680231432 -0.604498188811 -609.757302817431 -0.044622586000 -609.762075350594 -0.004772533162 -609.762510272162 -0.000434921569 -609.762531508566 -0.000021236404 -609.762646538312 -0.000115029746 -609.762646043928 0.000000494384 -609.762646923961 -0.000000880034 -609.762647064366 -0.000000140405 -609.762647077485 -0.000000013119 -609.762647077588 -0.000000000103 -609.762647077635 -0.000000000047 -609.762647077634 0.000000000002 -609.762647078 17 6.076902790042e+02 -2.908677914042e+03 9.504757637211e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08824672e+00 -3.07974298e-03 -2.11086475e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.028699933 0.000041814 0.031955698 -0.008914416 0.000016362 0.007090200 -0.013204938 0.067733801 0.016769909 -0.013366746 -0.067693044 0.016812197 0.011520380 0.001754804 -0.010898422 0.011519412 -0.001790094 -0.010896608 -0.004813282 0.003782746 -0.008315414 -0.004815047 -0.003765632 -0.008295385 0.008695712 0.016071669 -0.006810103 0.008659358 -0.016101962 -0.006808940 0.011820654 -0.048729479 -0.018964262 0.011906420 0.048687449 -0.019028527 0.003899680 -0.000849765 -0.001388565 0.003902589 0.000838735 -0.001387955 0.001475995 -0.000362557 0.009653208 0.001473664 0.000361429 0.009659113 0.000152505 -0.000548910 0.002296573 -0.000688929 -0.004918849 -0.001868400 -0.000676502 0.004918655 -0.001871714 0.000153423 0.000552826 0.002297398 0.067733801 0.018068035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.774650731488 -609.774682109805 -0.000031378316 -609.774679635322 0.000002474482 -609.774682595552 -0.000002960230 -609.774682627931 -0.000000032379 -609.774682635240 -0.000000007309 -609.774682636152 -0.000000000912 -609.774682636189 -0.000000000037 -609.774682636196 -0.000000000007 -609.774682636 9 6.070915426757e+02 -2.899913797953e+03 9.465512196617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 O O O O O O O O O O O O O O O O O O O O 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 -18.831726 -18.792463 -18.787775 -18.787748 -10.052229 -10.052210 -9.977428 -9.977294 -9.960185 -9.960117 -9.938830 -9.938812 -1.044305 -0.997050 -0.981564 -0.958032 -0.792049 -0.728735 -0.690504 -0.634258 -0.591189 -0.585358 -0.525890 -0.519472 -0.503045 -0.446661 -0.438751 -0.434065 -0.414427 -0.409471 -0.408825 -0.387919 -0.384175 -0.375765 -0.362641 -0.358692 -0.333906 -0.331663 -0.314001 -0.288109 -0.280909 -0.262202 -0.239411 -0.239250 -0.084030 -0.057057 0.003603 0.021821 0.053709 0.071003 0.073286 0.082973 0.097897 0.097980 0.109308 0.119883 0.128633 0.141387 0.144973 0.160823 0.177216 0.177691 0.193591 0.221323 0.231925 0.242491 0.242983 0.271705 0.276900 0.287638 0.293821 0.312109 0.327447 0.327847 0.349708 0.351278 0.361848 0.362784 0.370131 0.390723 0.402118 0.407559 0.421847 0.448851 0.453637 0.482384 0.485588 0.505182 0.530318 0.537473 0.572548 0.578992 0.660492 0.665665 0.680275 0.703509 0.720662 0.756375 0.766624 0.817487 0.829122 0.858639 0.867042 0.908890 0.916034 0.922620 0.978587 0.986868 0.996830 1.021896 1.029888 1.087960 1.098814 1.112531 1.140501 1.173221 1.216556 1.229258 1.309039 1.515323 1.591775 1.632011 1.687541 1.725798 22.315440 22.402460 22.435780 22.543741 22.562201 22.600404 22.617852 22.661124 41.459847 41.480334 41.521690 41.530187 29.114293 29.118187 29.116451 29.116450 15.955427 15.957353 15.958393 15.956479 15.957890 15.955707 15.955722 15.957596 2.466048 2.695418 2.271480 2.840311 1.534281 1.485200 1.734688 1.883941 1.784856 1.827037 1.410560 1.507396 1.033231 1.583007 1.497442 1.282304 1.933639 1.806821 1.706329 1.603795 1.525064 1.701977 1.714192 1.764924 2.118340 1.843663 1.534584 2.469281 1.808340 2.217145 2.518836 2.321691 2.241103 2.317589 2.092380 2.075609 2.157022 1.420922 1.486608 1.742703 1.604965 1.451987 1.748830 1.190663 1.317604 1.634138 1.805681 1.444627 1.506347 1.557092 1.589225 1.683096 1.803794 1.661524 1.288848 1.568103 1.860669 1.639544 2.604148 1.752913 1.735194 1.769283 1.905267 1.679676 1.635364 2.075804 2.404377 1.926793 2.003358 2.104605 1.772529 1.835752 2.209093 2.467976 2.912385 2.980211 1.727136 2.656096 1.923736 1.992165 1.864357 2.674274 2.361236 2.629619 2.346644 2.424542 2.579572 2.543110 2.609338 2.695936 2.640719 2.928769 2.962339 2.938660 3.000418 3.059552 2.825477 3.056683 3.136375 2.812193 3.036115 2.722298 2.846836 2.744254 2.828315 2.718137 2.784027 3.004668 5.196013 5.093347 5.166877 5.449557 57.416373 57.405896 57.405816 57.410810 57.397887 57.384252 57.395953 57.369614 105.849990 105.848408 105.843420 105.839572 6.070915426757D+02 PT787.400S Sat Jan 6 01:00:49 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.277370 -0.177145 -0.130526 -0.130535 -0.079537 -0.079547 -0.242523 -0.242543 -0.459961 -0.459960 0.164065 0.164079 0.236016 0.236017 0.269869 0.269882 0.216890 0.252968 0.252967 0.216895 0.00000 -10.05221 -9.97743 -9.97729 -9.96019 -9.96012 -9.93883 -9.93881 -1.04430 -0.99705 -0.98156 -0.95803 -0.79205 -0.72874 -0.69050 -0.63426 -0.59119 -0.58536 -0.52589 -0.51947 -0.50304 -0.44666 -0.43875 -0.43407 -0.41443 -0.40947 -0.40882 -0.38792 -0.38417 -0.37576 -0.36264 -0.35869 -0.33391 -0.33166 -0.31400 -0.28811 -0.28091 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83173 -18.79246 -18.78778 -18.78775 -10.05223 -10.05221 -9.97743 -9.97729 -9.96019 -9.96012 -9.93883 -9.93881 -1.04430 -0.99705 -0.98156 -0.95803 -0.79205 -0.72874 -0.69050 -0.63426 -0.59119 -0.58536 -0.52589 -0.51947 -0.50304 -0.44666 -0.43875 -0.43407 -0.41443 -0.40947 -0.40882 -0.38792 -0.38417 -0.37576 -0.36264 -0.35869 -0.33391 -0.33166 -0.31400 -0.28811 -0.28091 -0.26220 -0.23941 -0.23925 -0.08403 -0.05706 0.00360 0.02182 0.05371 0.07100 0.07329 0.08297 0.09790 0.09798 0.10931 0.11988 0.12863 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-0.19201 -0.18038 -0.14248 0.23202 0.37558 -0.23545 -0.07272 -0.02423 0.05762 0.01405 -0.05341 -0.09059 -0.05936 0.09222 -0.00361 0.00777 0.03628 0.03463 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13275 0.85893 0.97760 0.97340 1.18009 1.01413 1.10655 0.40822 0.28479 0.36228 1.13251 0.85910 0.96672 0.88609 1.18472 0.99508 1.21352 0.38824 0.13643 0.42410 1.13256 0.85909 0.98385 0.84437 1.15176 1.09476 1.12467 0.37830 0.23394 0.36111 1.13256 0.85909 0.98386 0.84438 1.15118 1.09517 1.12481 0.37816 0.23429 0.36079 1.17443 0.81409 0.76182 0.54681 0.86808 0.88917 0.80341 0.10819 0.01971 0.08401 1.17443 0.81409 0.76183 0.54683 0.86814 0.88903 0.80348 0.10801 0.01973 0.08407 1.17428 0.81410 0.72346 0.61706 0.86833 0.86652 0.90518 0.09794 0.02409 0.15634 1.17428 0.81410 0.72345 0.61703 0.86807 0.86657 0.90541 0.09812 0.02374 0.15621 1.17426 0.81421 0.72551 0.65886 0.85527 0.92318 0.90068 0.09399 0.15902 0.15050 1.17426 0.81421 0.72551 0.65889 0.85538 0.92305 0.90068 0.09422 0.15888 0.15050 1.17469 0.81388 0.80854 0.26769 0.80081 0.82363 0.79240 0.14873 0.04398 0.13081 1.17469 0.81388 0.80853 0.26763 0.80077 0.82340 0.79275 0.14865 0.04425 0.13091 0.51496 0.24694 0.51496 0.24695 0.51011 0.21816 0.51013 0.21832 0.50929 0.27302 0.50727 0.23554 0.50725 0.23549 0.50929 0.27306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.298746 -0.186502 -0.164408 -0.164306 -0.069725 -0.069625 -0.247309 -0.246980 -0.455484 -0.455589 0.194858 0.194550 0.238099 0.238094 0.271729 0.271559 0.217688 0.257187 0.257257 0.217653 0.00000 2.16680896e+00 -3.61487403e-03 -2.16484446e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5075 -0.0092 -5.5025 7.7852 -68.3142 -76.2967 -68.6858 0.0016 3.9901 0.0041 2.7847 -5.1978 2.4131 0.0016 3.9901 0.0041 18.4491 -0.1115 -6.5509 26.7801 0.0047 -3.9790 -6.1828 0.0167 -7.0919 -0.0212 -872.5376 -876.9821 -305.8442 0.0986 47.3464 0.1394 0.0500 9.1481 0.0732 -300.4242 -199.8414 -180.2827 0.0335 22.9233 0.0105 0 -609.7746826 8.933E-9 1.142E-4 2.0703239,-3.8644184,1.7940944,0.0012168,2.9665278,0.0030386 C01[X(C8H8O4)] 2.166809 -0.0036149 -2.1648445 @ 0.000034886 0.000009374 -0.000080031 -0.000106260 -0.000032736 0.000065507 0.000088989 0.000173925 0.000173506 -0.000177054 -0.000191893 -0.000097325 0.000008802 -0.000055846 0.000120090 -0.000013417 0.000060097 0.000109926 0.000125569 0.000048895 0.000074796 -0.000034954 -0.000083798 -0.000126319 -0.000030759 -0.000051941 -0.000069991 -0.000058612 0.000022677 -0.000032176 -0.000257585 -0.000125878 -0.000384326 0.000379383 0.000187087 0.000313044 0.000015683 0.000025068 -0.000035136 0.000014841 -0.000027728 -0.000035206 -0.000030796 0.000018451 0.000049749 0.000010534 0.000013823 -0.000017081 0.000001873 0.000006558 -0.000002037 0.000017591 0.000012300 -0.000014268 0.000017738 -0.000005793 -0.000004673 -0.000006454 -0.000002643 -0.000008049 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:20OOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;s1;s1s5;;s7;s5s7;s6s8;s2s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000229113 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:20OOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;s1;s1s5;;s7;s5s7;s6s8;s2s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12863.inp" -scrdir="/scratch/" chk=000229113-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000414 0.000121 0.010089 0.003266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.406214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.4963508903 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:20OOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;s1;s1s5;;s7;s5s7;s6s8;s2s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.135321 0.000000 3.648927 2.331641 0.000000 3.647203 2.331708 4.603669 0.000000 1.521224 3.931286 3.831297 4.641859 0.000000 1.521221 3.931041 4.643354 3.829107 1.495188 0.000000 2.836511 2.437678 2.497864 3.660859 2.541052 2.963676 0.000000 2.836871 2.437707 3.660942 2.497906 2.963770 2.541201 1.555881 0.000000 2.570988 3.629796 3.059476 4.790735 1.520014 2.593707 1.551355 2.646248 0.000000 2.571057 3.629379 4.791399 3.057728 2.593681 1.520021 2.646326 1.551384 2.954009 0.000000 2.951967 1.435872 1.232629 3.509243 3.233787 3.736631 1.538686 2.452807 2.539560 3.657147 0.000000 2.954051 1.435873 3.509525 1.232629 3.738119 3.235060 2.452843 1.538673 3.657987 2.539861 2.345176 0.000000 2.198281 4.883041 4.482542 5.647887 1.096725 2.245845 3.530967 4.057772 2.239596 3.550250 4.110393 4.788844 0.000000 2.198267 4.882693 5.649522 4.479912 2.245847 1.096725 4.057689 3.531111 3.550291 2.239601 4.787210 4.111683 2.568922 0.000000 3.934842 3.074795 2.830645 4.332328 3.459402 3.931901 1.106445 2.203939 2.162533 3.402390 2.125536 3.160828 4.365128 5.005469 0.000000 3.935147 3.075395 4.332001 2.832377 3.931594 3.459317 2.203964 1.106433 3.401832 2.162439 3.161685 2.125222 5.005083 4.365050 2.335137 0.000000 3.449844 4.539419 3.994872 5.471574 2.149157 3.026953 2.194369 3.088982 1.107844 3.194282 3.471945 4.379724 2.655555 3.854667 2.396241 3.582250 0.000000 3.100022 3.930692 2.654913 5.498939 2.172937 3.500846 2.169436 3.542134 1.105338 4.013356 2.617965 4.321538 2.527486 4.396933 2.567783 4.284757 1.781651 0.000000 3.100145 3.929948 5.499281 2.652579 3.500868 2.172987 3.542110 2.169485 4.013348 1.105338 4.320479 2.617988 4.396961 2.527561 4.285153 2.568016 4.299524 5.038991 0.000000 3.449838 4.539219 5.472395 3.993480 3.026842 2.149066 3.089392 2.194353 3.194356 1.107847 4.379435 3.471953 3.854478 2.655394 3.583429 2.395817 3.038702 4.299598 1.781625 0.000000 C8H8O4 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 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:20OOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;s1;s1s5;;s7;s5s7;s6s8;s2s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.2584380 1.1591425 0.7810813 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= 3916 NPrTT= 20376 LenC2= 3780 LenP2D= 13892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.66D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.514231500354 -609.565336362938 -0.051104862584 -609.654227471694 -0.088891108756 -609.067487110859 0.586740360835 -609.728273042471 -0.660785931612 -609.760786340789 -0.032513298318 -609.773993789052 -0.013207448263 -609.774568233455 -0.000574444403 -609.774601460614 -0.000033227159 -609.774708886621 -0.000107426007 -609.774707801933 0.000001084688 -609.774709166748 -0.000001364815 -609.774709154028 0.000000012720 -609.774709176714 -0.000000022686 -609.774709179493 -0.000000002779 -609.774709179501 -0.000000000008 -609.774709179517 -0.000000000016 -609.774709179522 -0.000000000005 -609.774709180 18 6.070914201080e+02 -2.899913846825e+03 9.465513666472e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690232. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 1.64D+02 8.30D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 9.79D+01 2.44D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 3.14D-01 8.44D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 3.47D-04 2.28D-03. 48 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 1.93D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 8.93D-13 1.18D-07. 3 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 3.42D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.017 0.049 105.884 3.939 -0.013 70.092 131.774 0.187 214.273 18.975 -0.091 127.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.200S Sat Jan 6 01:03:47 2018 -18.83172 -18.79244 -18.78777 -18.78775 -10.05223 -10.05221 -9.97742 -9.97729 -9.96019 -9.96013 -9.93883 -9.93881 -1.04430 -0.99705 -0.98155 -0.95803 -0.79205 -0.72873 -0.69050 -0.63426 -0.59119 -0.58536 -0.52590 -0.51947 -0.50305 -0.44666 -0.43875 -0.43407 -0.41443 -0.40947 -0.40882 -0.38792 -0.38417 -0.37576 -0.36264 -0.35869 -0.33390 -0.33166 -0.31400 -0.28811 -0.28090 -0.26220 -0.23941 -0.23924 -0.08403 -0.05706 0.00363 0.02183 0.05371 0.07101 0.07329 0.08297 0.09790 0.09798 0.10931 0.11989 0.12863 0.14139 0.14497 0.16082 0.17721 0.17769 0.19360 0.22132 0.23192 0.24250 0.24300 0.27172 0.27690 0.28767 0.29382 0.31212 0.32745 0.32787 0.34972 0.35129 0.36185 0.36277 0.37013 0.39071 0.40211 0.40756 0.42184 0.44884 0.45364 0.48240 0.48558 0.50519 0.53031 0.53743 0.57255 0.57899 0.66051 0.66565 0.68028 0.70350 0.72066 0.75637 0.76662 0.81747 0.82913 0.85863 0.86703 0.90889 0.91603 0.92261 0.97859 0.98686 0.99683 1.02188 1.02989 1.08795 1.09881 1.11253 1.14050 1.17322 1.21656 1.22927 1.30904 1.51532 1.59178 1.63202 1.68755 1.72580 22.31544 22.40246 22.43578 22.54374 22.56220 22.60040 22.61785 22.66112 41.45986 41.48034 41.52169 41.53019 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 O O O O C C C C C C C C H H H H H H H H -0.298738 -0.186498 -0.164410 -0.164306 -0.069697 -0.069594 -0.247473 -0.247150 -0.455444 -0.455531 0.194901 0.194592 0.238086 0.238081 0.271778 0.271608 0.217692 0.257192 0.257260 0.217652 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.298738 -0.186498 -0.164410 -0.164306 0.168388 0.168487 0.024305 0.024457 0.019441 0.019381 0.194901 0.194592 0.00000 2.28269568e+00 -2.76671752e-03 2.04227777e+00 8.30166874e+01 4.90885457e-02 1.05883754e+02 3.93886395e+00 -1.29136116e-02 7.00917291e+01 -20.5562 -19.8476 -13.8453 -0.0005 -0.0003 0.0004 34.7675 104.9495 156.4123 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 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 34.4683 104.9006 156.4104 216.4229 266.2075 310.6330 319.2544 382.7659 427.1388 513.0663 555.4620 585.9318 586.6325 632.0116 665.6442 707.2966 728.6332 763.8211 819.4208 854.0995 874.1428 879.7916 891.5582 948.9322 999.5398 1033.3038 1039.9131 1058.2677 1110.9412 1115.6767 1144.9677 1187.7306 1202.2090 1203.3864 1238.9185 1262.4386 1278.1382 1299.2483 1332.3302 1349.8284 1365.2323 1421.7605 1456.5049 1470.6364 1693.8679 1768.6510 2993.1573 2995.8527 3009.6312 3026.8996 3055.8588 3057.7769 3110.3825 3126.2465 7.2178 6.8228 12.0702 4.8193 2.8487 4.6278 2.7255 11.0487 3.7821 4.9122 6.9191 6.6809 12.3390 4.5992 5.8048 6.5887 3.8955 3.8770 5.3792 3.6209 2.1528 4.5120 3.3969 2.8924 2.3188 1.8997 1.4243 1.4373 1.5428 4.6336 1.4659 1.2243 1.1599 1.6149 1.3614 1.7323 1.6642 1.4549 1.3143 1.6832 1.6171 3.0785 1.0807 1.1175 12.7810 12.6892 1.0649 1.0628 1.0805 1.0834 1.0997 1.1001 1.0873 1.0955 0.0051 0.0442 0.1740 0.1330 0.1189 0.2631 0.1637 0.9537 0.4066 0.7618 1.2578 1.3514 2.5019 1.0824 1.5154 1.9420 1.2185 1.3327 2.1280 1.5562 0.9692 2.0577 1.5909 1.5346 1.3649 1.1950 0.9075 0.9484 1.1218 3.3982 1.1322 1.0176 0.9877 1.3779 1.2312 1.6266 1.6018 1.4470 1.3746 1.8069 1.7758 3.6665 1.3508 1.4240 21.6059 23.3867 5.6210 5.6203 5.7666 5.8485 6.0508 6.0602 6.1974 6.3082 0.0399 0.0035 2.2422 0.1228 12.1535 15.3275 0.7072 10.9070 1.4477 20.9899 1.7600 14.6704 1.7209 3.0704 3.4321 1.0943 9.6456 31.0528 50.8568 0.4847 4.5920 91.8861 191.9619 14.6380 31.3692 38.9785 2.6410 0.2117 23.7043 127.8531 0.8364 1.8711 4.2091 27.9590 9.9789 7.8701 0.5453 2.8345 0.9718 0.7217 14.9254 2.7544 25.7327 7.0013 462.9137 90.9164 7.5406 37.0849 13.8391 16.1147 6.3046 6.9944 10.3035 40.8493 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.27 0.00 0.00 -0.06 0.00 -0.21 -0.08 0.24 0.21 -0.08 -0.24 -0.01 0.12 -0.10 0.01 0.12 0.10 0.01 -0.06 -0.01 -0.01 -0.06 0.01 0.00 -0.02 -0.19 0.00 -0.02 0.19 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