Gaussian 09 GINC-KIMIK2068 CBGUSER 000116624 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.0965999999999 0 1 AuxInfo=1/0/N:14,12,11,10,8,9,7,13,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;;;s5s7;s1s7;s9;s8;s10s11;s2s6s7;s1;s10;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17836.inp" -scrdir="/scratch/" chk=000116624.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 000116624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 14 14 14 9 14 13 5 5 8 13 21 22 8 9 13 11 10 12 15 12 16 17 18 19 20 1.3632 1.4258 1.2404 1.2527 1.2527 1.4229 1.3891 1.0151 1.0145 1.3948 1.3949 1.4604 1.395 1.3949 1.3948 1.0867 1.395 1.0871 1.0861 1.0946 1.0939 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 3 3 4 13 13 21 8 8 9 5 5 7 1 1 7 9 9 12 8 8 12 10 10 11 2 2 6 1 1 1 18 18 19 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 4 8 8 21 22 22 9 13 13 7 11 11 7 10 10 12 15 15 12 16 16 11 17 17 6 7 7 18 19 20 19 20 20 116.9994 122.7799 118.6207 118.5994 122.0934 120.9586 116.9479 120.0056 120.6799 119.3145 121.2013 118.8046 119.994 121.0195 118.9804 120.0 120.0006 120.4263 119.5731 119.9979 122.326 117.676 120.0019 119.9727 120.0255 121.3072 121.1765 117.5101 110.0532 111.4784 108.2261 109.8202 108.5811 108.6099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 3 3 4 4 21 21 22 22 9 9 13 13 8 8 13 13 8 8 9 9 5 5 7 7 1 1 7 7 9 9 15 15 8 8 16 16 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 14 14 14 8 8 8 8 13 13 13 13 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 7 10 18 19 20 7 11 7 11 2 7 2 7 5 11 5 11 1 10 1 10 2 6 2 6 12 16 12 16 12 15 12 15 11 17 11 17 10 17 10 17 89.9945 -90.022 68.9382 -53.1697 -172.5509 179.9367 -0.0015 -0.0966 179.9652 179.5356 0.4338 -0.4973 -179.5991 -179.947 -0.0095 -0.0067 179.9308 179.988 0.0047 0.0469 -179.9364 90.898 -89.999 -89.1613 89.9417 179.9395 -0.046 0.0005 -179.985 -179.9746 -0.0357 0.009 179.9479 -0.0179 179.9851 -179.9574 0.0456 0.0132 -179.9899 179.9994 -0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4747 LenP2D= 16577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.69D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00852 0.01496 0.01586 0.01809 0.01851 0.01975 0.02022 0.02142 0.02157 0.02160 0.02162 0.02202 0.02265 0.03282 0.04145 0.09642 0.10225 0.10760 0.13436 0.15361 0.15840 0.16001 0.16006 0.16029 0.16045 0.16188 0.21050 0.21953 0.22559 0.24017 0.24389 0.24944 0.25105 0.25824 0.26698 0.27717 0.34289 0.34371 0.34422 0.34919 0.35218 0.35253 0.35509 0.35753 0.38585 0.41589 0.43526 0.44368 0.45179 0.45251 0.46404 0.47037 0.47601 0.50935 0.51555 0.52176 0.79801 0.84015 0.87217 RFO step: Lambda=-1.42156219D-07. 1 2 3 0.00177018 0.00000222 0.00000000 0.00000198 0.00000020 0.00000020 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 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 2.66153 2.80932 2.39447 2.43994 2.43806 2.81520 2.59287 1.92408 1.92771 2.68165 2.68814 2.88679 2.67092 2.67137 2.66815 2.06869 2.66035 2.06442 2.06798 2.09244 2.08748 2.07829 2.00650 2.16146 2.05909 2.06264 2.12663 2.07010 2.08153 2.04018 2.20339 2.03443 2.10368 2.04114 2.13836 2.07371 2.08817 2.11959 2.09392 2.07108 2.11808 2.07870 2.07455 2.12993 2.09549 2.09646 2.09123 2.15581 2.09397 2.02940 1.92805 1.91781 1.83498 1.92973 1.92075 1.93052 1.67059 -1.53299 1.02982 -1.10395 3.10137 3.13942 -0.00411 -0.00266 3.13699 -3.12866 0.10935 -0.09434 -3.13952 3.12950 -0.01005 0.10149 -3.03806 3.09612 0.01767 -0.14785 3.05689 1.65740 -1.57698 -1.37094 1.67787 -3.14120 0.00075 -0.00158 3.14036 -3.09171 0.03377 -0.01377 3.11171 0.00144 3.14014 -3.12360 0.01510 0.00606 -3.13265 -3.13590 0.00857 -0.00003 -0.00005 -0.00012 -0.00007 -0.00015 0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00006 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00056 -0.00015 0.00014 0.00001 -0.00008 -0.00002 -0.00003 -0.00002 -0.00018 0.00000 0.00022 -0.00002 -0.00007 -0.00002 -0.00003 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00052 -0.00001 -0.00008 0.00008 -0.00013 0.00006 0.00012 -0.00010 0.00014 -0.00008 -0.00007 -0.00010 0.00017 -0.00006 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00010 -0.00010 0.00020 0.00000 0.00001 -0.00001 0.00016 -0.00014 0.00000 0.00015 0.00019 0.00010 -0.00009 -0.00010 -0.00024 0.00076 0.00058 0.00201 0.00189 0.00202 -0.00079 -0.00081 -0.00083 -0.00084 -0.00044 -0.00074 0.00008 -0.00022 0.00006 0.00008 0.00043 0.00045 -0.00042 -0.00024 -0.00073 -0.00055 -0.00022 0.00009 0.00015 0.00045 0.00013 0.00011 0.00011 0.00010 0.00038 0.00039 0.00020 0.00021 0.00000 -0.00005 0.00000 -0.00006 -0.00016 -0.00011 -0.00014 -0.00009 -0.00005 -0.00008 -0.00005 -0.00011 -0.00016 0.00006 0.00002 0.00001 -0.00001 0.00002 -0.00005 -0.00015 0.00008 -0.00003 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00018 -0.00025 0.00021 0.00005 -0.00009 0.00014 -0.00011 0.00005 0.00009 -0.00016 0.00000 0.00008 -0.00008 -0.00019 0.00021 0.00000 0.00002 0.00008 -0.00010 0.00004 -0.00002 -0.00002 -0.00003 -0.00006 0.00009 0.00007 -0.00024 0.00020 0.00011 -0.00006 0.00006 0.00002 -0.00007 -0.00006 0.00137 0.00183 0.00009 0.00002 0.00009 -0.00176 -0.00192 -0.00176 -0.00192 0.00077 0.00044 0.00013 -0.00020 -0.00001 0.00017 0.00030 0.00047 0.00010 -0.00037 -0.00016 -0.00064 0.00003 0.00036 0.00032 0.00066 0.00031 0.00020 0.00014 0.00003 -0.00019 -0.00030 0.00028 0.00017 0.00005 0.00001 0.00016 0.00012 -0.00025 -0.00022 -0.00014 -0.00010 -0.00017 -0.00063 -0.00020 0.00003 -0.00014 -0.00002 0.00000 -0.00002 -0.00003 -0.00016 -0.00005 0.00007 0.00006 -0.00010 0.00000 -0.00001 -0.00007 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00033 -0.00026 0.00013 0.00013 -0.00022 0.00020 0.00001 -0.00005 0.00023 -0.00024 -0.00007 -0.00002 0.00009 -0.00024 0.00023 0.00003 0.00003 0.00008 -0.00011 -0.00006 -0.00012 0.00018 -0.00003 -0.00006 0.00008 0.00023 -0.00038 0.00020 0.00026 0.00013 0.00016 -0.00006 -0.00018 -0.00030 0.00212 0.00241 0.00210 0.00191 0.00211 -0.00254 -0.00272 -0.00258 -0.00277 0.00033 -0.00030 0.00021 -0.00042 0.00005 0.00025 0.00073 0.00092 -0.00031 -0.00061 -0.00089 -0.00119 -0.00019 0.00045 0.00047 0.00111 0.00045 0.00031 0.00026 0.00013 0.00019 0.00009 0.00047 0.00037 0.00005 -0.00003 0.00016 0.00007 -0.00041 -0.00032 -0.00027 -0.00019 2.66136 2.80868 2.39427 2.43998 2.43791 2.81518 2.59287 1.92406 1.92767 2.68149 2.68809 2.88686 2.67098 2.67127 2.66815 2.06868 2.66028 2.06438 2.06797 2.09244 2.08747 2.07828 2.00683 2.16120 2.05922 2.06277 2.12641 2.07030 2.08154 2.04012 2.20362 2.03419 2.10361 2.04112 2.13845 2.07346 2.08840 2.11962 2.09395 2.07116 2.11796 2.07864 2.07443 2.13011 2.09546 2.09640 2.09132 2.15604 2.09359 2.02960 1.92831 1.91794 1.83514 1.92967 1.92057 1.93022 1.67271 -1.53058 1.03192 -1.10204 3.10348 3.13688 -0.00683 -0.00524 3.13423 -3.12833 0.10905 -0.09413 -3.13994 3.12955 -0.00980 0.10221 -3.03714 3.09580 0.01705 -0.14874 3.05569 1.65721 -1.57653 -1.37047 1.67898 -3.14075 0.00106 -0.00133 3.14049 -3.09152 0.03386 -0.01330 3.11208 0.00150 3.14011 -3.12344 0.01517 0.00564 -3.13297 -3.13618 0.00839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000028 0.008083 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.110788e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 14 14 14 9 14 13 5 5 8 13 21 22 8 9 13 11 10 12 15 12 16 17 18 19 20 1.4084 1.4866 1.2671 1.2912 1.2902 1.4897 1.3721 1.0182 1.0201 1.4191 1.4225 1.5276 1.4134 1.4136 1.4119 1.0947 1.4078 1.0924 1.0943 1.1073 1.1046 1.0998 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 9 3 3 4 13 13 21 8 8 9 5 5 7 1 1 7 9 9 12 8 8 12 10 10 11 2 2 6 1 1 1 18 18 19 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 4 8 8 21 22 22 9 13 13 7 11 11 7 10 10 12 15 15 12 16 16 11 17 17 6 7 7 18 19 20 19 20 20 114.9639 123.8426 117.9771 118.1804 121.847 118.6082 119.2629 116.8934 126.245 116.5643 120.5318 116.9489 122.5193 118.8147 119.6434 121.4437 119.9727 118.6639 121.3568 119.101 118.8631 122.0359 120.0628 120.1183 119.8188 123.5186 119.9754 116.276 110.4689 109.8827 105.1365 110.5655 110.0508 110.6108 -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|-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 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 14 14 9 9 9 3 3 4 4 21 21 22 22 9 9 13 13 8 8 13 13 8 8 9 9 5 5 7 7 1 1 7 7 9 9 15 15 8 8 16 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 14 14 14 8 8 8 8 13 13 13 13 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 7 10 18 19 20 7 11 7 11 2 7 2 7 5 11 5 11 1 10 1 10 2 6 2 6 12 16 12 16 12 15 12 15 11 17 11 17 10 17 10 95.7175 -87.8336 59.0046 -63.2519 177.6954 179.8757 -0.2353 -0.1524 179.7366 -179.2593 6.2651 -5.4054 -179.8811 179.3069 -0.5757 5.8147 -174.0679 177.3944 1.0122 -8.4711 175.1466 94.962 -90.3542 -78.5491 96.1346 -179.9773 0.043 -0.0908 179.9295 -177.1418 1.9351 -0.7889 178.2879 0.0826 179.9168 -178.9688 0.8654 0.347 -179.4877 -179.674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:14,12,11,10,8,9,7,13,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;;;s5s7;s1s7;s9;s8;s10s11;s2s6s7;s1;s10;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.356917 0.000000 5.946620 4.639169 0.000000 5.016506 2.841534 2.199483 0.000000 4.855536 3.439141 1.252670 1.252724 0.000000 3.425079 2.293241 4.667852 2.896987 3.483655 0.000000 2.400837 2.355182 3.576951 2.746775 2.454946 2.436432 0.000000 3.668507 3.244239 2.302520 2.302313 1.422945 3.297530 1.394838 0.000000 1.363225 3.213513 4.718562 4.140291 3.726580 3.278721 1.394905 2.416056 0.000000 2.376257 4.481658 4.923617 4.949281 4.212608 4.527855 2.416002 2.789869 1.394854 0.000000 4.152840 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13214 0.85961 0.92939 0.88823 1.08199 1.29752 1.11298 0.23252 0.41082 0.32500 1.13248 0.85919 0.97284 0.85576 1.03731 1.23174 1.12307 0.36749 0.36749 0.27989 1.13267 0.85888 0.98511 0.92122 1.03994 1.23802 1.04451 0.25708 0.35854 0.36091 1.13268 0.85884 0.98706 0.93243 1.37609 0.90088 1.04291 0.42644 0.14860 0.35712 1.15950 0.83050 0.89681 0.58300 1.01268 0.97676 0.98794 0.15258 0.07121 0.30213 1.15914 0.83126 0.82912 0.71232 1.18358 0.98799 0.96805 0.54257 0.21248 0.16566 1.17422 0.81378 0.76149 0.35145 0.92830 0.93471 0.80197 0.00644 -0.06001 0.22912 1.17426 0.81381 0.76521 0.33800 0.83660 0.93218 0.86107 -0.03605 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0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:14,12,11,10,8,9,7,13,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;;;s5s7;s1s7;s9;s8;s10s11;s2s6s7;s1;s10;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.238686 0.000000 6.073663 4.993773 0.000000 5.133791 3.228955 2.277509 0.000000 4.961877 3.758378 1.291163 1.290164 0.000000 3.399185 2.325569 4.886628 3.018412 3.642580 0.000000 2.436888 2.423507 3.676089 2.821209 2.526064 2.464159 0.000000 3.710816 3.424928 2.385605 2.387294 1.489738 3.418460 1.419066 0.000000 1.408420 3.176703 4.806956 4.239499 3.802658 3.338645 1.422501 2.421453 0.000000 2.439562 4.470458 5.001042 5.057357 4.291408 4.639242 2.473832 2.802541 1.413627 0.000000 4.230883 4.655194 2.738605 3.640254 2.474967 4.705558 2.483519 1.413389 2.823397 2.442724 0.000000 3.729969 5.075160 4.146384 4.816101 3.772842 5.196675 2.861134 2.432078 2.446664 1.411926 1.407797 0.000000 2.794220 1.267098 4.370799 2.676560 3.082133 1.372088 1.527625 2.628833 2.510125 3.832568 3.918965 4.382226 0.000000 1.486627 3.295401 6.857980 5.838815 5.746641 4.265092 3.333300 4.567560 2.441530 3.268191 5.074210 4.536047 3.420997 0.000000 2.648726 5.227915 6.073802 6.126948 5.385918 5.421504 3.451454 3.896824 2.163631 1.094704 3.443103 2.191006 4.673050 3.292722 0.000000 5.322783 5.493691 2.355977 3.926058 2.642084 5.516622 3.456324 2.163743 3.915301 3.446009 1.092445 2.192471 4.789041 6.137360 4.367769 0.000000 4.613681 6.140827 4.789000 5.775395 4.644470 6.270875 3.955444 3.426047 3.439229 2.177551 2.170621 1.094330 5.475997 5.342149 2.530760 2.531570 0.000000 2.141819 4.083431 7.096273 6.390121 6.108031 5.184458 3.806985 4.827292 2.726635 3.077142 5.049894 4.302119 4.218331 1.107272 2.875386 6.068239 4.939082 0.000000 2.132443 2.478865 6.513965 5.312931 5.372241 3.970877 3.189010 4.395844 2.747914 3.758709 5.101558 4.833222 2.964715 1.104648 4.030522 6.112252 5.723492 1.818138 0.000000 2.067226 3.925265 7.828798 6.656064 6.672574 4.678246 4.215298 5.528597 3.327867 4.149881 6.076308 5.490669 4.079949 1.099784 4.010477 7.154738 6.262542 1.808481 1.812481 0.000000 3.632219 3.240105 4.772875 3.194805 3.633938 1.018180 2.637123 3.386722 3.438602 4.573931 4.544927 5.032423 2.096095 4.759647 5.351052 5.305221 6.053927 5.613133 4.655636 5.169553 0.000000 4.091102 2.566917 5.617062 3.536873 4.391691 1.020098 3.401045 4.346960 4.236148 5.585107 5.676877 6.189866 2.064847 4.757027 6.322248 6.459182 7.270289 5.759743 4.351523 5.015719 1.758608 0.000000 0.9579427 0.6426128 0.4252505 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4717 LenP2D= 16420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.20D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.682572369156 -718.711887184479 -0.029314815323 -718.480288507828 0.231598676651 -717.483917056708 0.996371451120 -719.044227255505 -1.560310198798 -719.034977075084 0.009250180421 -719.063881215698 -0.028904140614 -719.068962712345 -0.005081496647 -719.069413776628 -0.000451064283 -719.069571928482 -0.000158151854 -719.069602081725 -0.000030153243 -719.069609617321 -0.000007535596 -719.069613159738 -0.000003542417 -719.069594488596 0.000018671142 -719.069594253278 0.000000235318 -719.069594701435 -0.000000448157 -719.069594665994 0.000000035441 -719.069594864885 -0.000000198892 -719.069594871080 -0.000000006195 -719.069594871736 -0.000000000656 -719.069594871763 -0.000000000027 -719.069594871791 -0.000000000028 -719.069594872 22 7.169897772854e+02 -3.509569582860e+03 1.160610631377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59444177e+00 1.29598962e+00 9.44565691e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011131067 -0.014630835 0.030806848 0.011115479 -0.018539702 -0.035100282 -0.041851954 0.032718977 -0.004426144 -0.000666088 -0.049843350 0.000518941 0.000478489 0.000836243 0.000604623 0.005241326 0.011544637 0.002556577 -0.005656028 0.001242291 0.009477863 0.020525198 0.024652456 0.002255244 -0.004862929 0.014637300 -0.006093623 0.006440745 0.013080178 -0.000286580 -0.009724281 0.018832379 -0.002158579 -0.000260721 0.004674972 0.000918016 -0.003445425 -0.034356814 0.029831306 0.012258916 -0.005874513 -0.018352777 0.006406409 -0.000308559 0.001097970 -0.006793169 -0.003946339 -0.000990864 -0.000665448 0.005401668 0.000096228 0.003401415 0.007216189 -0.006220164 -0.005276955 -0.004079863 -0.005328330 0.002835035 -0.002374540 0.004000113 0.000103841 0.003567236 0.002426261 -0.000734923 -0.004450010 -0.005632649 0.049843350 0.014364067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -719.089581679126 -719.089621400305 -0.000039721180 -719.089620486774 0.000000913532 -719.089621828339 -0.000001341566 -719.089621858469 -0.000000030130 -719.089621904154 -0.000000045685 -719.089621907872 -0.000000003718 -719.089621909474 -0.000000001602 -719.089621909494 -0.000000000020 -719.089621909502 -0.000000000008 -719.089621910 10 7.159183442614e+02 -3.467907421793e+03 1.140579187259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807493 -18.806298 -18.794282 -18.747832 -14.217803 -14.032406 -10.027441 -9.995212 -9.990694 -9.960316 -9.950275 -9.945396 -9.944859 -9.943984 -1.117084 -0.974101 -0.962422 -0.956665 -0.841912 -0.824825 -0.749432 -0.722553 -0.661189 -0.642223 -0.601307 -0.554338 -0.547400 -0.515800 -0.495629 -0.476485 -0.472673 -0.466145 -0.454691 -0.440361 -0.433710 -0.415347 -0.396918 -0.377164 -0.372938 -0.358012 -0.355587 -0.349931 -0.312793 -0.276400 -0.271359 -0.263760 -0.251755 -0.245312 -0.241377 -0.233575 -0.216646 -0.145034 -0.074336 -0.057487 -0.035553 0.025901 0.049138 0.052532 0.072025 0.094000 0.102492 0.104003 0.120931 0.129154 0.142422 0.152389 0.157963 0.164945 0.168673 0.188070 0.207556 0.211610 0.216780 0.223267 0.247824 0.250738 0.267704 0.273431 0.290559 0.296254 0.314072 0.324061 0.333757 0.340000 0.344998 0.352269 0.357316 0.370726 0.377654 0.397668 0.401473 0.411446 0.443305 0.447417 0.469801 0.485706 0.487768 0.495740 0.512620 0.528036 0.548141 0.559314 0.580453 0.587808 0.601801 0.611526 0.643452 0.663392 0.677784 0.697410 0.726397 0.744992 0.774879 0.791896 0.815342 0.816754 0.835184 0.868939 0.880113 0.891725 0.925639 0.931902 0.938615 0.956524 0.984370 1.005150 1.051726 1.077577 1.083743 1.109194 1.122801 1.146574 1.173782 1.206050 1.245789 1.345790 1.361138 1.425762 1.601000 1.683954 1.737413 1.753230 22.239617 22.503206 22.519345 22.537671 22.548287 22.613481 22.659406 22.751051 31.339215 31.437454 41.449808 41.531775 41.552771 41.559315 29.116412 29.116717 29.117338 29.117394 22.046704 22.045572 15.957704 15.955940 15.954077 15.952728 15.958426 15.955202 15.954211 15.954321 2.497580 2.459110 2.752044 2.606016 2.124878 1.661236 1.827692 1.733991 1.933351 1.654669 1.657569 1.693887 2.002057 1.540577 1.879009 1.695102 1.657112 1.634400 1.712823 2.248832 1.492065 1.324355 1.237572 1.634909 1.468149 1.335607 1.983192 1.530120 1.740806 2.285330 1.455945 2.376774 1.663545 2.539133 2.151703 2.231370 2.333913 2.457835 1.598775 1.863903 2.240818 2.255055 2.365293 1.560316 1.857629 2.132491 1.286758 1.278273 1.355749 1.608228 2.165208 1.747966 1.678901 1.769761 1.393843 2.471291 1.561362 1.365935 1.479127 1.567813 1.521649 1.637951 1.586351 1.631538 1.728846 1.980017 1.813215 2.120909 1.524042 1.909497 2.006707 1.733244 1.765827 2.158014 2.067300 2.167364 1.984369 2.063171 1.987348 2.111391 2.877637 2.374011 2.164342 2.510214 2.146747 2.208283 2.347769 2.187066 3.272587 2.045197 2.314224 1.972187 2.255132 2.534627 2.734682 2.480049 2.328878 2.438221 2.604051 2.795949 2.469205 2.743631 2.649315 2.749756 2.752269 2.774879 3.139234 2.892972 2.792656 2.810461 2.855976 2.837858 2.777193 2.665413 3.024588 2.867209 2.798550 2.584714 2.764463 2.802769 2.728889 3.566095 3.611294 3.188307 4.827468 5.203471 5.376536 5.390392 57.410454 57.400078 57.391825 57.399381 57.410348 57.395348 57.399304 57.386028 80.067019 80.074384 105.850707 105.843967 105.840239 105.839822 7.159183442614D+02 PT1552.700S 2017-08-28T22:31:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C H H H H H H H H -0.270195 -0.227272 -0.196882 -0.163054 0.026874 -0.592185 0.058526 0.246833 0.269881 -0.371924 -0.399403 -0.160463 0.141092 -0.536211 0.266720 0.292548 0.247390 0.213291 0.258667 0.240873 0.317981 0.336913 0.00000 -14.03241 -10.02744 -9.99521 -9.99069 -9.96032 -9.95028 -9.94540 -9.94486 -9.94398 -1.11708 -0.97410 -0.96242 -0.95666 -0.84191 -0.82483 -0.74943 -0.72255 -0.66119 -0.64222 -0.60131 -0.55434 -0.54740 -0.51580 -0.49563 -0.47649 -0.47267 -0.46615 -0.45469 -0.44036 -0.43371 -0.41535 -0.39692 -0.37716 -0.37294 -0.35801 -0.35559 -0.34993 -0.31279 -0.27640 -0.27136 -0.26376 -0.25176 -0.24531 -0.24138 -0.23357 -0.21665 -0.14503 -0.07434 -0.05749 -0.03555 0.02590 0.04914 0.05253 0.07202 0.09400 0.10249 0.10400 0.12093 0.12915 0.14242 0.15239 0.15796 0.16495 0.16867 0.18807 0.20756 0.21161 0.21678 0.22327 0.24782 0.25074 0.26770 0.27343 0.29056 0.29625 0.31407 0.32406 0.33376 0.34000 0.34500 0.35227 0.35732 0.37073 0.37765 0.39767 0.40147 0.41145 0.44331 0.44742 0.46980 0.48571 0.48777 0.49574 0.51262 0.52804 0.54814 0.55931 0.58045 0.58781 0.60180 0.61153 0.64345 0.66339 0.67778 0.69741 0.72640 0.74499 0.77488 0.79190 0.81534 0.81675 0.83518 0.86894 0.88011 0.89173 0.92564 0.93190 0.93861 0.95652 0.98437 1.00515 1.05173 1.07758 1.08374 1.10919 1.12280 1.14657 1.17378 1.20605 1.24579 1.34579 1.36114 1.42576 1.60100 1.68395 1.73741 1.75323 22.23962 22.50321 22.51934 22.53767 22.54829 22.61348 22.65941 22.75105 31.33921 31.43745 41.44981 41.53177 41.55277 41.55931 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80749 -18.80630 -18.79428 -18.74783 -14.21780 -14.03241 -10.02744 -9.99521 -9.99069 -9.96032 -9.95028 -9.94540 -9.94486 -9.94398 -1.11708 -0.97410 -0.96242 -0.95666 -0.84191 -0.82483 -0.74943 -0.72255 -0.66119 -0.64222 -0.60131 -0.55434 -0.54740 -0.51580 -0.49563 -0.47649 -0.47267 -0.46615 -0.45469 -0.44036 -0.43371 -0.41535 -0.39692 -0.37716 -0.37294 -0.35801 -0.35559 -0.34993 -0.31279 -0.27640 -0.27136 -0.26376 -0.25176 -0.24531 -0.24138 -0.23357 -0.21665 -0.14503 -0.07434 -0.05749 -0.03555 0.02590 0.04914 0.05253 0.07202 0.09400 0.10249 0.10400 0.12093 0.12915 0.14242 0.15239 0.15796 0.16495 0.16867 0.18807 0.20756 0.21161 0.21678 0.22327 0.24782 0.25074 0.26770 0.27343 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13232 0.85943 0.94000 0.91510 1.06522 1.27899 1.08563 0.25633 0.41573 0.34797 1.13254 0.85916 0.97494 0.86599 1.03960 1.23850 1.09308 0.37511 0.39395 0.27967 1.13276 0.85882 0.99141 0.93131 1.04478 1.20132 1.03967 0.27697 0.35716 0.36932 1.13277 0.85880 0.99227 0.93837 1.37093 0.87393 1.03928 0.44350 0.16705 0.36816 1.15967 0.83045 0.89469 0.65135 0.99102 0.95388 0.96222 0.15594 0.07164 0.31002 1.15914 0.83128 0.83055 0.71264 1.17222 0.99265 0.97647 0.51761 0.21059 0.17256 1.17433 0.81384 0.75575 0.43461 0.90856 0.91075 0.78790 -0.01452 -0.05289 0.23460 1.17439 0.81384 0.76264 0.42257 0.80199 0.91959 0.84801 -0.05298 -0.16530 0.22160 1.17445 0.81389 0.77024 0.35147 0.81779 0.90673 0.80293 -0.03995 -0.05101 0.19786 1.17440 0.81403 0.75705 0.54826 0.94694 0.91346 0.74974 0.14267 0.07235 0.23410 1.17437 0.81404 0.75483 0.57226 0.96312 0.90600 0.74963 0.13065 0.10937 0.21574 1.17440 0.81414 0.75644 0.53455 0.90684 0.95053 0.75118 -0.08094 0.12788 0.23501 1.17454 0.81398 0.79023 0.25226 0.74070 0.88634 0.84672 0.14663 0.14107 0.02142 1.17439 0.81427 0.74866 0.70127 0.89782 0.95678 0.76595 0.16968 0.18544 0.10771 0.51013 0.22892 0.50555 0.20332 0.51329 0.24258 0.51323 0.27377 0.50736 0.22055 0.51333 0.25006 0.49024 0.18033 0.48672 0.17362 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 O O O O N N C C C C C C C C H H H H H H H H -0.296704 -0.252521 -0.203517 -0.185053 0.019117 -0.575704 0.047083 0.253636 0.255579 -0.353005 -0.389996 -0.170043 0.186099 -0.521982 0.260947 0.291137 0.244133 0.213005 0.272095 0.236610 0.329431 0.339653 0.00000 1.49332844e+00 1.10662809e+00 9.01723558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7957 2.8128 2.2920 5.2509 -87.7803 -71.1338 -78.3803 0.0946 -5.6859 -9.1600 -8.6822 7.9643 0.7178 0.0946 -5.6859 -9.1600 64.7465 12.9523 10.3302 2.8007 5.0953 -17.0373 -10.1025 -11.9475 25.1425 0.7346 -1846.5312 -1049.0624 -209.9316 21.8444 -36.8493 35.6178 -68.1916 23.2059 -15.4371 -496.4147 -331.1767 -244.8370 14.0182 17.3585 15.6480 0 -719.0896219 6.733E-9 3.731E-5 -6.4549936,5.9212992,0.5336945,0.0703412,-4.2273435,-6.810261 C01 [X(C8H8N2O4)] 1.4933284 1.1066281 0.9017236 @ 0.000021807 0.000031809 -0.000049566 -0.000055345 0.000088492 0.000074586 0.000030789 -0.000069213 0.000026297 -0.000016584 0.000151730 -0.000032705 -0.000033748 -0.000079996 0.000007386 0.000003642 -0.000052723 -0.000018497 -0.000027376 -0.000008946 -0.000024754 0.000058078 -0.000037415 0.000006832 0.000000298 -0.000031036 0.000028869 -0.000006162 -0.000046521 -0.000008815 0.000007527 0.000057094 -0.000019487 -0.000020764 0.000017581 0.000001801 0.000067133 -0.000021555 -0.000054159 -0.000053895 0.000013706 0.000038841 -0.000003630 0.000001465 0.000003362 0.000011239 -0.000014978 0.000013117 0.000016894 -0.000004884 0.000004042 0.000017520 -0.000006865 0.000009967 0.000012561 0.000010272 0.000001724 -0.000009169 -0.000010427 -0.000015675 -0.000012980 0.000001268 -0.000008189 -0.000007836 0.000011140 0.000015023 188.0965999999999 AuxInfo=1/0/N:14,12,11,10,8,9,7,13,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;;;s5s7;s1s7;s9;s8;s10s11;s2s6s7;s1;s10;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000116624 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:14,12,11,10,8,9,7,13,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;;;s5s7;s1s7;s9;s8;s10s11;s2s6s7;s1;s10;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20609.inp" -scrdir="/scratch/" chk=000116624-Freq.chk nprocshared=8 mem=21GB #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 000116624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000160 0.000054 0.045559 0.015971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.541458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.3202781737 156 368 156 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 188.0965999999999 AuxInfo=1/0/N:14,12,11,10,8,9,7,13,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;;;s5s7;s1s7;s9;s8;s10s11;s2s6s7;s1;s10;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.238686 0.000000 6.073664 4.993773 0.000000 5.133791 3.228955 2.277510 0.000000 4.961877 3.758378 1.291163 1.290165 0.000000 3.399186 2.325569 4.886628 3.018411 3.642579 0.000000 2.436889 2.423506 3.676089 2.821209 2.526063 2.464159 0.000000 3.710816 3.424928 2.385605 2.387294 1.489738 3.418460 1.419065 0.000000 1.408420 3.176702 4.806956 4.239499 3.802658 3.338644 1.422501 2.421452 0.000000 2.439562 4.470457 5.001042 5.057357 4.291407 4.639242 2.473832 2.802540 1.413627 0.000000 4.230883 4.655194 2.738606 3.640255 2.474967 4.705558 2.483519 1.413389 2.823397 2.442723 0.000000 3.729969 5.075160 4.146384 4.816101 3.772842 5.196675 2.861134 2.432078 2.446665 1.411926 1.407796 0.000000 2.794221 1.267098 4.370798 2.676559 3.082133 1.372089 1.527624 2.628832 2.510125 3.832568 3.918964 4.382226 0.000000 1.486627 3.295400 6.857980 5.838815 5.746641 4.265092 3.333300 4.567560 2.441530 3.268191 5.074209 4.536047 3.420998 0.000000 2.648726 5.227915 6.073802 6.126948 5.385917 5.421504 3.451454 3.896823 2.163632 1.094704 3.443103 2.191006 4.673050 3.292722 0.000000 5.322784 5.493691 2.355977 3.926057 2.642083 5.516622 3.456324 2.163743 3.915302 3.446009 1.092445 2.192472 4.789040 6.137360 4.367769 0.000000 4.613681 6.140827 4.789000 5.775396 4.644469 6.270876 3.955445 3.426048 3.439229 2.177551 2.170621 1.094330 5.475997 5.342149 2.530760 2.531571 0.000000 2.141820 4.083431 7.096273 6.390121 6.108030 5.184458 3.806985 4.827292 2.726636 3.077142 5.049893 4.302119 4.218331 1.107272 2.875387 6.068239 4.939082 0.000000 2.132443 2.478864 6.513965 5.312930 5.372240 3.970877 3.189009 4.395843 2.747914 3.758708 5.101557 4.833221 2.964714 1.104648 4.030522 6.112251 5.723491 1.818138 0.000000 2.067227 3.925264 7.828798 6.656063 6.672574 4.678246 4.215299 5.528597 3.327867 4.149882 6.076308 5.490669 4.079949 1.099784 4.010478 7.154738 6.262543 1.808481 1.812481 0.000000 3.632220 3.240105 4.772875 3.194804 3.633937 1.018180 2.637124 3.386721 3.438601 4.573931 4.544927 5.032423 2.096096 4.759648 5.351053 5.305221 6.053928 5.613134 4.655635 5.169553 0.000000 4.091102 2.566917 5.617062 3.536873 4.391691 1.020098 3.401045 4.346960 4.236147 5.585107 5.676877 6.189867 2.064847 4.757026 6.322248 6.459182 7.270289 5.759743 4.351522 5.015719 1.758608 0.000000 C8H8N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:14,12,11,10,8,9,7,13,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;;;s5s7;s1s7;s9;s8;s10s11;s2s6s7;s1;s10;s11;s12;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9579427 0.6426128 0.4252505 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= 5050 NPrTT= 26424 LenC2= 4717 LenP2D= 16420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.20D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.690199413050 -718.714049578798 -0.023850165747 -718.490396210604 0.223653368194 -716.969306101470 1.521090109133 -716.969380115106 -0.000074013636 -716.101954923575 0.867425191532 -715.282211876946 0.819743046629 -705.652378784621 9.629833092324 -718.567580208930 -12.915201424308 -718.036183170928 0.531397038002 -718.992800059682 -0.956616888754 -718.678280413525 0.314519646157 -718.963823292709 -0.285542879184 -719.053351935849 -0.089528643140 -719.086326866768 -0.032974930918 -719.089485247794 -0.003158381027 -719.089654072248 -0.000168824454 -719.089663207628 -0.000009135380 -719.089665278306 -0.000002070678 -719.089665740250 -0.000000461944 -719.089665824651 -0.000000084400 -719.089665834682 -0.000000010031 -719.089665837343 -0.000000002661 -719.089665837792 -0.000000000449 -719.089665837874 -0.000000000082 -719.089665837881 -0.000000000007 -719.089665838 26 7.159181659068e+02 -3.467907163496e+03 1.140579053578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 2818572288 MDV= 2743489866 LenX= 2743489866 LenY= 2743465089 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929951. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 4.09D+02 8.79D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 2.86D+02 5.34D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 1.20D+00 1.03D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 1.08D-03 3.27D-03. 56 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 2.18D-07 5.14D-05. 11 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 3.40D-11 7.69D-07. 3 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 6.49D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.947 -4.598 140.078 0.527 -0.044 68.055 301.972 -33.231 319.789 4.769 7.402 133.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT755.800S 2017-08-28T22:33:28.000+02:00 -18.80751 -18.80630 -18.79428 -18.74784 -14.21781 -14.03241 -10.02745 -9.99522 -9.99069 -9.96032 -9.95027 -9.94540 -9.94486 -9.94399 -1.11709 -0.97410 -0.96243 -0.95667 -0.84191 -0.82483 -0.74943 -0.72255 -0.66119 -0.64222 -0.60131 -0.55434 -0.54740 -0.51580 -0.49563 -0.47649 -0.47267 -0.46615 -0.45469 -0.44036 -0.43371 -0.41535 -0.39691 -0.37716 -0.37294 -0.35801 -0.35559 -0.34993 -0.31279 -0.27641 -0.27136 -0.26377 -0.25176 -0.24532 -0.24138 -0.23358 -0.21665 -0.14504 -0.07434 -0.05749 -0.03556 0.02590 0.04914 0.05253 0.07202 0.09400 0.10249 0.10401 0.12093 0.12916 0.14242 0.15239 0.15797 0.16495 0.16870 0.18807 0.20758 0.21162 0.21679 0.22327 0.24782 0.25074 0.26768 0.27343 0.29057 0.29626 0.31407 0.32407 0.33375 0.34001 0.34499 0.35228 0.35732 0.37072 0.37766 0.39768 0.40146 0.41144 0.44331 0.44742 0.46980 0.48571 0.48780 0.49573 0.51261 0.52803 0.54813 0.55930 0.58045 0.58780 0.60182 0.61154 0.64343 0.66339 0.67779 0.69741 0.72638 0.74498 0.77488 0.79190 0.81537 0.81674 0.83520 0.86893 0.88011 0.89172 0.92564 0.93190 0.93861 0.95652 0.98436 1.00515 1.05173 1.07758 1.08376 1.10921 1.12280 1.14657 1.17378 1.20607 1.24580 1.34583 1.36116 1.42579 1.60100 1.68396 1.73741 1.75322 22.23962 22.50320 22.51935 22.53767 22.54829 22.61348 22.65940 22.75105 31.33921 31.43745 41.44980 41.53177 41.55276 41.55931 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 O O O O N N C C C C C C C C H H H H H H H H -0.296707 -0.252512 -0.203517 -0.185047 0.019119 -0.575711 0.046865 0.253799 0.255537 -0.352966 -0.389948 -0.170077 0.186116 -0.521868 0.260942 0.291106 0.244141 0.212988 0.272067 0.236581 0.329445 0.339648 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 O O N N C C C C C C C C -0.296707 -0.252512 -0.203517 -0.185047 0.019119 0.093382 0.046865 0.253799 0.255537 -0.092025 -0.098842 0.074064 0.186116 0.199767 0.00000 1.32811790e+00 1.23422166e+00 9.90210983e-01 1.44946614e+02 -4.59755652e+00 1.40077945e+02 5.27380580e-01 -4.37234555e-02 6.80552042e+01 -2.7567 -0.0008 -0.0005 -0.0003 9.8071 12.2799 27.6922 59.8859 76.6595 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 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