Gaussian 09 GINC-KIMIK2069 CBGUSER 000067141 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.2049 0 1 AuxInfo=1/0/N:8,6,7,4,5,3,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SS1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-914.inp" -scrdir="/scratch/" chk=000067141.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 000067141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 15 9 4 5 9 6 10 7 11 8 12 8 13 14 1.769 1.3409 1.6867 1.3948 1.3948 1.4542 1.3949 1.0872 1.395 1.0871 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 5 9 9 6 10 10 7 11 11 8 12 12 8 13 13 7 14 14 2 3 3 96.7811 119.9976 120.0138 119.9886 120.007 120.7813 119.2117 119.9994 120.7872 119.2134 119.9955 120.0069 119.9976 119.9974 120.0037 119.9989 120.0031 119.9982 119.9986 121.1798 115.273 123.5463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 2 3 6 10 6 10 7 11 7 11 1 2 1 2 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 14 -0.1645 -179.8351 0.0048 -179.9481 -179.9788 0.0683 0.0094 179.9485 179.993 -0.0679 -90.3372 90.0009 89.6793 -89.9826 -0.0143 -179.9854 179.9394 -0.0318 -0.0142 179.9848 -179.9542 0.0448 0.0095 -179.9837 179.9807 -0.0126 0.0047 179.998 -179.9943 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 2775 NPrTT= 13408 LenC2= 2583 LenP2D= 8939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.05D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.01662 0.01965 0.02040 0.02088 0.02145 0.02157 0.02162 0.02174 0.02190 0.02336 0.04695 0.13199 0.15150 0.15540 0.16000 0.16024 0.16082 0.16142 0.20468 0.21812 0.22094 0.23205 0.24047 0.25768 0.31439 0.34983 0.35221 0.35255 0.35279 0.35500 0.36350 0.39725 0.42263 0.43980 0.45948 0.46351 0.46751 0.48325 RFO step: Lambda=-1.06501270D-08. 1 2 0.00095313 0.00000072 0.00000060 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.47424 2.61442 3.20389 2.69653 2.69676 2.80525 2.65942 2.06916 2.66253 2.07014 2.67546 2.06984 2.67283 2.06965 2.07034 1.64685 2.06527 2.08499 2.13293 2.10757 2.06590 2.10972 2.10739 2.09982 2.07591 2.09943 2.08927 2.09449 2.09878 2.08959 2.09482 2.08793 2.09823 2.09703 2.10896 1.99261 2.18160 0.02199 -3.12285 -0.00084 -3.14113 -3.14088 0.00202 -0.00080 -3.13055 3.13918 0.00944 -3.03534 0.10284 0.10787 -3.03713 0.00137 -3.13901 -3.14156 0.00124 0.00193 -3.13732 3.13183 -0.00741 -0.00025 3.14056 3.14013 -0.00225 -0.00140 3.14098 3.13784 -0.00297 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 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 0.00003 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00005 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00006 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00003 0.00007 0.00002 0.00004 -0.00001 -0.00010 -0.00021 -0.00007 -0.00017 -0.00176 -0.00173 -0.00179 -0.00177 0.00001 -0.00003 0.00005 0.00002 0.00006 0.00001 0.00017 0.00012 -0.00005 -0.00008 -0.00001 -0.00005 0.00001 0.00005 0.00006 0.00010 -0.00008 0.00003 -0.00002 0.00000 -0.00003 0.00006 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00011 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00007 -0.00008 0.00001 -0.00003 -0.00003 -0.00013 -0.00009 -0.00006 -0.00002 0.00030 0.00014 0.00023 0.00008 -0.00015 -0.00016 -0.00008 -0.00009 -0.00009 -0.00001 -0.00013 -0.00005 -0.00025 -0.00028 -0.00010 -0.00013 0.00014 0.00015 0.00006 0.00007 0.00003 0.00002 0.00006 0.00004 -0.00023 -0.00003 -0.00001 -0.00001 -0.00001 0.00010 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00012 0.00000 -0.00005 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00009 -0.00007 -0.00002 -0.00002 0.00000 -0.00006 -0.00006 -0.00003 -0.00003 0.00019 -0.00006 0.00016 -0.00009 -0.00191 -0.00189 -0.00188 -0.00186 -0.00008 -0.00004 -0.00008 -0.00004 -0.00019 -0.00026 0.00006 -0.00001 0.00009 0.00007 0.00005 0.00003 0.00005 0.00007 0.00012 0.00014 3.47401 2.61439 3.20388 2.69651 2.69675 2.80535 2.65944 2.06918 2.66250 2.07015 2.67545 2.06984 2.67286 2.06965 2.07035 1.64697 2.06527 2.08494 2.13297 2.10758 2.06590 2.10971 2.10738 2.09982 2.07592 2.09941 2.08928 2.09449 2.09880 2.08959 2.09479 2.08792 2.09825 2.09702 2.10906 1.99254 2.18158 0.02197 -3.12285 -0.00090 -3.14119 -3.14090 0.00199 -0.00061 -3.13061 3.13935 0.00934 -3.03725 0.10096 0.10599 -3.03898 0.00129 -3.13905 3.14155 0.00121 0.00174 -3.13758 3.13190 -0.00742 -0.00016 3.14063 3.14018 -0.00222 -0.00135 3.14105 3.13796 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.004837 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036866e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 15 9 4 5 9 6 10 7 11 8 12 8 13 14 1.8385 1.3835 1.6954 1.4269 1.4271 1.4845 1.4073 1.095 1.409 1.0955 1.4158 1.0953 1.4144 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 5 9 9 6 10 10 7 11 11 8 12 12 8 13 13 7 14 14 2 3 3 94.3573 118.3312 119.4611 122.2077 120.7547 118.3674 120.8779 120.7448 120.3111 118.9407 120.2885 119.7061 120.0053 120.2511 119.7246 120.0241 119.6296 120.2197 120.1507 120.8347 114.1684 124.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 9 9 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 2 3 6 10 6 10 7 11 7 11 1 2 1 2 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 1.26 -178.926 -0.0483 -179.9735 -179.959 0.1159 -0.046 -179.3673 179.862 0.5407 -173.9124 5.8926 6.1805 -174.0145 0.0785 -179.852 180.0018 0.0713 0.1104 -179.755 179.4409 -0.4245 -0.0141 179.9411 179.9162 -0.1287 -0.08 179.9649 179.7851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.2049 AuxInfo=1/0/N:8,6,7,4,5,3,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SS1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 3.010680 0.000000 2.727745 2.769572 0.000000 3.534394 3.598051 1.394831 0.000000 3.527744 3.597514 1.394783 2.415848 0.000000 4.748541 4.846994 2.416026 1.394857 2.789748 0.000000 4.743531 4.846724 2.415981 2.789616 1.394960 2.415945 0.000000 5.249030 5.363340 2.789717 2.415844 2.416028 1.394782 1.394866 0.000000 1.769030 1.686733 1.454163 2.467652 2.467297 3.746683 3.746478 4.243880 0.000000 3.591144 3.626511 2.163285 1.087230 3.406345 2.146612 3.876772 3.395767 2.698276 0.000000 3.579535 3.625647 2.163162 3.406232 1.087060 3.876734 2.146582 3.395794 2.697752 4.313564 0.000000 5.539905 5.640140 3.400237 2.154144 3.875800 1.086052 3.400116 2.153978 4.619741 2.468619 4.962779 0.000000 5.532321 5.639662 3.400164 3.875645 2.154185 3.400090 1.086030 2.154049 4.619435 4.962795 2.468604 4.296960 0.000000 6.292208 6.417839 3.875863 3.400135 3.400314 2.154064 2.154144 1.086147 5.330027 4.290522 4.290563 2.480813 2.480914 0.000000 1.340948 2.802851 3.673890 4.508501 4.502388 5.824998 5.820261 6.379976 2.342606 4.402858 4.391800 6.592187 6.584773 7.450242 0.000000 2.1538060 0.7409117 0.6835774 -9.91676 -9.91349 -9.91341 -9.91260 -7.72561 -7.66860 -5.74824 -5.74195 -5.73631 -5.69112 -5.68752 -5.67814 -0.81713 -0.77856 -0.70321 -0.69292 -0.66987 -0.58471 -0.56335 -0.51796 -0.46831 -0.42566 -0.42553 -0.40098 -0.38858 -0.38460 -0.34558 -0.32779 -0.32463 -0.31487 -0.30450 -0.24209 -0.24065 -0.22855 -0.19267 -0.10875 -0.05300 -0.04573 -0.01621 0.04139 0.08119 0.09847 0.12662 0.13631 0.14068 0.14366 0.15101 0.18541 0.20142 0.22315 0.24410 0.26073 0.26585 0.30375 0.30715 0.32164 0.33105 0.34388 0.35669 0.36451 0.37466 0.38106 0.38832 0.40106 0.41631 0.42271 0.43516 0.45920 0.46896 0.50197 0.51971 0.54428 0.55562 0.56446 0.57827 0.59589 0.61045 0.61104 0.63834 0.65971 0.67218 0.73410 0.76222 0.76399 0.88155 0.90637 0.91164 0.94624 0.97370 1.02300 1.07556 1.11752 1.15222 1.23882 1.29276 1.48524 5.06527 5.09473 5.10838 5.13742 5.15723 5.17665 7.29369 7.39072 22.28421 22.49920 22.54504 22.57117 22.65321 22.66470 22.78711 191.52043 191.63250 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 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 -88.12114 -88.06664 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-0.00148 0.11038 -0.09135 -0.05698 0.14553 0.00023 -0.08288 0.33537 0.21845 -0.00281 0.00031 -0.03239 0.43273 -0.00566 -0.07516 0.01522 0.32846 -0.34132 -0.00680 0.74258 -0.00536 1.28931 0.27659 -1.18541 0.00288 -0.70735 0.06373 -0.10936 0.00274 -0.55478 -0.33609 -0.00140 -0.04985 -0.00094 -0.01901 0.00090 -0.08188 0.00036 0.11523 -0.34592 0.10860 -0.22179 0.08390 -0.01596 0.02660 0.00011 0.04676 -0.03023 -0.00023 -0.01479 -0.04333 0.02042 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74105 1.22736 0.97723 1.00869 1.08696 0.85119 1.79201 1.80753 1.79782 0.21092 0.20976 0.21049 0.63428 0.81308 0.69901 0.37727 0.90195 0.49740 0.74106 1.22733 0.97781 1.00916 1.07150 0.89578 1.80496 1.79395 1.79655 0.21056 0.21290 0.21186 0.77528 0.62112 0.66703 0.74217 0.65966 0.46161 1.17430 0.81392 0.75982 0.31784 0.89025 0.93981 0.80739 -0.30096 -0.18457 0.18679 1.17437 0.81403 0.75509 0.53096 0.92925 0.93445 0.76518 0.06073 0.16467 0.22942 1.17436 0.81403 0.75509 0.53087 0.92933 0.93437 0.76523 0.06088 0.16407 0.22937 1.17438 0.81413 0.75814 0.49581 0.92598 0.94303 0.75607 0.00784 0.09765 0.23707 1.17438 0.81413 0.75815 0.49581 0.92587 0.94308 0.75605 0.00739 0.09818 0.23711 1.17439 0.81414 0.75736 0.51440 0.94923 0.91991 0.75406 0.15083 -0.03541 0.23836 1.17458 0.81375 0.75908 0.83538 0.94817 0.69379 0.89123 0.23440 0.37575 0.13712 0.51785 0.22728 0.51792 0.22711 0.51954 0.24200 0.51955 0.24200 0.51985 0.24182 0.50911 0.35055 -1.1575 -0.0244 -1.4566 1.8607 -59.1859 -61.5421 -73.8149 -0.0878 -5.0131 -0.1423 5.6618 3.3055 -8.9673 -0.0878 -5.0131 -0.1423 -112.4056 0.1644 3.4582 -45.7944 -0.2990 -18.2344 -35.7372 -0.0315 2.8834 0.1160 -1591.6421 -290.7107 -446.1830 -1.0619 -68.9099 0.3719 -1.8711 7.8982 -0.9850 -334.8989 -370.6192 -135.9874 -0.4839 6.1818 -0.0899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.2049 AuxInfo=1/0/N:8,6,7,4,5,3,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SS1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 3.074059 0.000000 2.796151 2.822242 0.000000 4.139955 3.164937 1.426941 0.000000 3.038272 4.132154 1.427062 2.450596 0.000000 5.251191 4.569069 2.463828 1.407306 2.824209 0.000000 4.437919 5.285478 2.465241 2.824879 1.408952 2.446435 0.000000 5.378511 5.468971 2.851056 2.448426 2.448186 1.415794 1.414402 0.000000 1.838488 1.695424 1.484473 2.514652 2.549191 3.812468 3.836797 4.335249 0.000000 4.506132 2.697289 2.172506 1.094954 3.437176 2.181991 3.919741 3.446108 2.697436 0.000000 2.551355 4.477854 2.194208 3.450768 1.095472 3.919520 2.163096 3.432988 2.788490 4.350705 0.000000 6.242788 5.160320 3.453005 2.169779 3.919518 1.095312 3.440071 2.180634 4.683484 2.512059 5.014826 0.000000 4.996442 6.258217 3.454344 3.920085 2.171376 3.440324 1.095212 2.179500 4.718039 5.014932 2.482119 4.347293 0.000000 6.431478 6.531953 3.946634 3.440947 3.440608 2.183156 2.181163 1.095579 5.430800 4.353138 4.334449 2.514963 2.512692 0.000000 1.383493 2.813820 3.739354 4.896806 4.300454 6.168216 5.708779 6.515183 2.383399 4.976801 3.918633 7.064579 6.340592 7.596676 0.000000 2.0786935 0.8131274 0.5853594 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 13408 LenC2= 2585 LenP2D= 8886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 8.67D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1065.78944578368 -1065.82662041946 -0.037174635783 -1065.90043062486 -0.073810205393 -1065.89651274675 0.003917878104 -1065.90128978317 -0.004777036421 -1065.90978564543 -0.008495862254 -1065.90980818131 -0.000022535881 -1065.90981888539 -0.000010704079 -1065.90981959447 -0.000000709081 -1065.90985190961 -0.000032315146 -1065.90985216038 -0.000000250769 -1065.90985211154 0.000000048847 -1065.90985225149 -0.000000139950 -1065.90985225905 -0.000000007559 -1065.90985226042 -0.000000001375 -1065.90985226059 -0.000000000173 -1065.90985226063 -0.000000000032 -1065.90985226062 0.000000000007 -1065.90985226 18 1.062881563733e+03 -3.586880475596e+03 9.240027567063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25662814. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.55398436e-01 -9.59647515e-03 -5.73064931e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.017250228 -0.000290573 -0.029561788 -0.000763439 0.000301094 0.007784945 0.000057516 0.000184402 -0.002817164 -0.000916632 0.016241479 -0.001066967 -0.001070965 -0.016196173 -0.000795961 -0.004783138 0.008419761 0.000334733 -0.004697420 -0.008352703 0.000558122 -0.013713806 -0.000080323 -0.000149599 0.025495349 -0.000180868 0.017819195 0.004746414 0.003419044 0.000172250 0.004808573 -0.003515515 0.000259572 -0.002716646 0.005719764 -0.000005224 -0.002714160 -0.005737207 0.000118072 -0.006552296 -0.000012722 -0.000112006 0.020070881 0.000080539 0.007461819 0.029561788 0.009145759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.92458911701 -1065.92463569830 -0.000046581288 -1065.92463595276 -0.000000254453 -1065.92463583923 0.000000113528 -1065.92463606831 -0.000000229079 -1065.92463607126 -0.000000002951 -1065.92463607131 -0.000000000053 -1065.92463607134 -0.000000000032 -1065.92463607133 0.000000000010 -1065.92463607 9 1.062348199213e+03 -3.572660350253e+03 9.172175757812e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25661519. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 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 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 -88.114858 -88.064678 -9.996589 -9.944172 -9.929238 -9.929200 -9.925683 -9.924339 -9.924015 -7.717371 -7.666530 -5.740243 -5.734631 -5.727615 -5.689125 -5.684906 -5.676507 -0.806289 -0.766044 -0.697827 -0.693761 -0.664861 -0.583905 -0.562220 -0.513136 -0.466935 -0.432722 -0.415863 -0.392420 -0.389735 -0.373495 -0.359462 -0.332372 -0.327293 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-0.42979 -0.32528 -1.31965 0.56898 0.80570 -0.22242 -0.99026 0.49937 0.05894 -0.58952 -0.01726 -0.21309 -0.41299 -0.18075 0.29907 -0.14068 0.02979 -0.01069 0.00727 0.01166 0.02624 -0.16357 -0.41987 -0.16469 0.06936 -0.00665 0.04054 -0.00664 0.02264 -0.02164 -0.01329 -0.01929 -0.03411 0.01648 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74105 1.22734 0.97760 1.00835 1.08235 0.88155 1.79081 1.79844 1.80679 0.21143 0.21078 0.21008 0.61239 0.70119 0.80064 0.41956 0.59519 0.88002 0.74106 1.22733 0.97788 1.00867 1.07201 0.88686 1.80499 1.79507 1.79546 0.21040 0.21222 0.21261 0.77737 0.64555 0.64154 0.76010 0.47172 0.66656 1.17439 0.81399 0.75920 0.37119 0.87763 0.91670 0.79888 -0.30288 -0.27054 0.17447 1.17442 0.81399 0.75815 0.56193 0.92683 0.92925 0.74071 0.08403 0.15539 0.21074 1.17440 0.81402 0.75585 0.55855 0.92957 0.91957 0.75530 0.06766 0.12046 0.22926 1.17441 0.81414 0.75682 0.52404 0.92219 0.92030 0.76503 0.01030 0.09437 0.23432 1.17441 0.81413 0.75602 0.52789 0.91744 0.92420 0.76589 0.00222 0.11445 0.22835 1.17445 0.81414 0.76058 0.53025 0.94506 0.90066 0.74471 0.14816 -0.00598 0.21645 1.17469 0.81379 0.75283 0.91043 0.91728 0.84894 0.71633 0.21496 0.20296 0.29543 0.50882 0.22181 0.51406 0.24275 0.51483 0.25055 0.51497 0.25066 0.51492 0.24846 0.48774 0.35730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S C C C C C C C H H H H H H 0.044445 0.092611 0.686961 -0.355423 -0.324643 -0.215932 -0.225005 -0.228495 -0.847635 0.269366 0.243193 0.234624 0.234363 0.236613 0.154959 0.00000 -8.71878272e-01 -4.68952651e-01 -1.17011632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2161 -1.1920 -0.2974 2.5338 -59.8393 -65.3450 -71.3562 -4.1159 -1.9884 1.7373 5.6742 0.1685 -5.8427 -4.1159 -1.9884 1.7373 -121.7460 -17.1904 21.6945 -53.0834 -21.8232 0.4762 -37.2035 -4.7592 6.0953 -3.7332 -1650.9450 -618.6019 -166.5741 -95.4451 15.4430 -29.1324 -80.0576 59.8727 -98.4599 -407.1005 -347.0251 -136.6166 -17.9897 16.2217 -8.7355 0 -1065.9246361 8.17E-9 1.357E-5 4.2186303,0.1252908,-4.3439211,-3.0600702,-1.4782929,1.2916499 C01[X(C7H6S2)] -0.8718783 -0.4689527 -0.1170116 @ -0.000020596 0.000037663 0.000015671 -0.000016163 0.000004037 0.000002636 -0.000027548 -0.000019259 -0.000009715 0.000012696 -0.000008548 0.000004665 -0.000010719 0.000001689 0.000003358 -0.000011213 -0.000002997 -0.000002027 0.000024007 -0.000003971 -0.000002637 -0.000007802 0.000011299 -0.000000167 0.000053263 -0.000007404 -0.000009700 -0.000001643 0.000003801 0.000002243 0.000009763 -0.000002028 0.000005001 -0.000003588 -0.000003872 0.000000264 0.000001864 -0.000000985 -0.000010114 0.000000431 -0.000005973 -0.000004739 -0.000002753 -0.000003453 0.000005260 148.2049 AuxInfo=1/0/N:8,6,7,4,5,3,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SS1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000067141 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.2049 0 1 AuxInfo=1/0/N:8,6,7,4,5,3,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SS1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1855.inp" -scrdir="/scratch/" chk=000067141-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 000067141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000091 0.000026 0.012894 0.002880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.305191e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.1699609714 118 264 118 40 40 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.2049 AuxInfo=1/0/N:8,6,7,4,5,3,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SS1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 3.074058 0.000000 2.796150 2.822241 0.000000 4.139955 3.164937 1.426942 0.000000 3.038271 4.132154 1.427062 2.450597 0.000000 5.251191 4.569069 2.463829 1.407306 2.824210 0.000000 4.437918 5.285478 2.465240 2.824879 1.408952 2.446435 0.000000 5.378510 5.468971 2.851056 2.448426 2.448186 1.415795 1.414402 0.000000 1.838488 1.695424 1.484472 2.514651 2.549190 3.812468 3.836796 4.335249 0.000000 4.506132 2.697289 2.172507 1.094954 3.437176 2.181991 3.919740 3.446108 2.697436 0.000000 2.551354 4.477854 2.194208 3.450769 1.095472 3.919520 2.163097 3.432988 2.788490 4.350705 0.000000 6.242787 5.160320 3.453005 2.169779 3.919518 1.095311 3.440071 2.180634 4.683484 2.512059 5.014826 0.000000 4.996442 6.258217 3.454345 3.920086 2.171377 3.440325 1.095213 2.179500 4.718039 5.014932 2.482119 4.347293 0.000000 6.431478 6.531954 3.946635 3.440947 3.440609 2.183157 2.181163 1.095580 5.430800 4.353139 4.334449 2.514963 2.512692 0.000000 1.383493 2.813820 3.739354 4.896807 4.300454 6.168217 5.708779 6.515183 2.383399 4.976801 3.918633 7.064579 6.340593 7.596677 0.000000 C7H6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.2049 AuxInfo=1/0/N:8,6,7,4,5,3,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SS1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 2.0786939 0.8131275 0.5853595 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= 2775 NPrTT= 13408 LenC2= 2585 LenP2D= 8886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 8.67D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1065.81612515886 -1065.81247875705 0.003646401808 -1065.88852780403 -0.076049046980 -1065.88671723569 0.001810568336 -1065.90447108327 -0.017753847573 -1065.92371315879 -0.019242075522 -1065.92443755288 -0.000724394092 -1065.92460281762 -0.000165264742 -1065.92462307792 -0.000020260302 -1065.92462473944 -0.000001661519 -1065.92460723232 0.000017507123 -1065.92460739759 -0.000000165274 -1065.92460728946 0.000000108130 -1065.92460742962 -0.000000140159 -1065.92460743444 -0.000000004817 -1065.92460743507 -0.000000000628 -1065.92460743518 -0.000000000111 -1065.92460743517 0.000000000007 -1065.92460743516 0.000000000010 -1065.92460744 19 1.062348243711e+03 -3.572660503645e+03 9.172176915269e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25661711. IVT= 61960 IEndB= 61960 NGot= 402653184 MDV= 377940494 LenX= 377940494 LenY= 377926129 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25648062. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.50D-15 2.08D-09 XBig12= 5.27D+02 1.60D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.50D-15 2.08D-09 XBig12= 1.28D+02 2.01D+00. 45 vectors produced by pass 2 Test12= 6.50D-15 2.08D-09 XBig12= 8.10D-01 1.29D-01. 45 vectors produced by pass 3 Test12= 6.50D-15 2.08D-09 XBig12= 1.08D-03 5.99D-03. 37 vectors produced by pass 4 Test12= 6.50D-15 2.08D-09 XBig12= 2.70D-07 6.84D-05. 8 vectors produced by pass 5 Test12= 6.50D-15 2.08D-09 XBig12= 2.06D-11 4.99D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 2.08D-09 XBig12= 2.33D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 227 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.134 6.457 127.567 0.517 -0.335 39.222 342.899 53.162 345.415 2.753 1.443 56.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT306.400S Fri Jun 2 03:40:34 2017 -88.11486 -88.06468 -9.99659 -9.94417 -9.92923 -9.92920 -9.92568 -9.92433 -9.92401 -7.71738 -7.66653 -5.74024 -5.73464 -5.72762 -5.68912 -5.68490 -5.67650 -0.80629 -0.76604 -0.69782 -0.69376 -0.66486 -0.58390 -0.56222 -0.51313 -0.46693 -0.43272 -0.41586 -0.39242 -0.38973 -0.37349 -0.35946 -0.33237 -0.32729 -0.31228 -0.30699 -0.24679 -0.24102 -0.22245 -0.19589 -0.12303 -0.05467 -0.02768 -0.02448 0.01789 0.08388 0.09077 0.10225 0.11743 0.12981 0.15104 0.15419 0.18975 0.20897 0.22416 0.23196 0.25822 0.26257 0.29968 0.31348 0.31833 0.33563 0.34055 0.35310 0.37060 0.37519 0.37651 0.38377 0.39407 0.41487 0.42559 0.42839 0.44332 0.46843 0.47232 0.50558 0.55242 0.56960 0.57824 0.58077 0.60061 0.60923 0.62242 0.64629 0.67371 0.69858 0.74129 0.78150 0.80658 0.89029 0.91510 0.93448 0.94821 0.97707 1.02995 1.09773 1.12444 1.17877 1.25198 1.31086 1.45841 5.07224 5.10962 5.11489 5.16375 5.17822 5.20445 7.33266 7.43175 22.26485 22.48363 22.53853 22.57549 22.64466 22.66220 22.75136 191.56560 191.68052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S C C C C C C C H H H H H H 0.044479 0.092604 0.686991 -0.355365 -0.324735 -0.215972 -0.224954 -0.228496 -0.847660 0.269364 0.243202 0.234636 0.234345 0.236608 0.154953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S C C C C C C C 0.199432 0.092604 0.686991 -0.086001 -0.081533 0.018664 0.009391 0.008112 -0.847660 0.00000 -8.76075112e-01 -4.75557744e-01 -9.02087276e-03 1.65133842e+02 6.45728130e+00 1.27567427e+02 5.17367057e-01 -3.34668019e-01 3.92219162e+01 -9.4678 -6.6646 -2.6938 -0.0034 -0.0025 -0.0016 11.7892 136.6435 184.3929 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 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 11.4804 136.6428 184.3929 273.9142 347.1664 353.9785 397.4105 403.8804 412.4434 582.3783 611.5401 625.1929 685.5717 785.8537 804.7276 848.7108 886.9797 943.9816 987.7422 988.3365 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