Gaussian 09 GINC-KIMIK2028 CBGUSER 000235238 EM64L-G09RevD.01 17-Dec-2017 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 252.16039999999987 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:21SOOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s6;s5s7;s1s2;s1s3;s10;s11;s2s8;s3s9;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4089.inp" -scrdir="/scratch/" chk=000235238.chk nprocshared=4 mem=7GB #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 000235238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 7 8 9 10 11 12 12 13 13 14 15 16 17 10 11 10 14 11 15 8 9 8 9 14 15 12 13 16 18 17 19 16 17 20 21 1.7273 1.7273 1.3947 1.4 1.3948 1.4 1.2185 1.2185 1.2139 1.2139 1.4627 1.4627 1.3764 1.3763 1.4341 1.0789 1.4341 1.0789 1.3807 1.3807 1.0797 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 4 4 6 5 5 7 1 1 2 1 1 3 10 10 16 11 11 17 2 2 8 3 3 9 12 12 14 13 13 15 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 14 15 6 14 14 7 15 15 2 12 12 3 13 13 16 18 18 17 19 19 8 16 16 9 17 17 14 20 20 15 21 21 102.4729 104.3783 104.3791 126.468 115.9285 117.6034 126.4683 115.9291 117.6025 112.3701 135.893 111.5765 112.3552 135.911 111.5731 106.4947 127.6231 125.8813 106.4968 127.6245 125.8778 115.2906 111.442 133.2671 115.2913 111.4433 133.2651 106.1079 126.6663 127.2255 106.1071 126.6653 127.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 14 14 10 10 15 15 11 11 4 4 6 6 5 5 7 7 1 1 2 2 1 1 3 3 10 10 18 18 11 11 19 19 2 2 8 8 3 3 9 9 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 11 11 10 10 14 14 11 11 15 15 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 2 12 3 13 1 12 8 16 1 13 9 17 2 16 2 16 3 17 3 17 16 18 16 18 17 19 17 19 14 20 14 20 15 21 15 21 12 20 12 20 13 21 13 21 -83.6932 101.4603 -83.656 101.5031 -176.2122 -0.067 -179.6223 0.2008 -176.2137 -0.0713 -179.6131 0.2073 -178.3638 1.8623 1.7351 -178.0388 -178.366 1.8635 1.733 -178.0375 174.793 -5.5321 -0.0823 179.5926 174.7878 -5.5374 -0.0816 179.5933 0.1999 -179.9661 -179.4822 0.3517 0.2032 -179.9655 -179.479 0.3523 -0.2525 179.9147 179.5279 -0.3048 -0.2587 179.9113 179.5184 -0.3116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 6555 NPrTT= 34298 LenC2= 5546 LenP2D= 18243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.44D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00860 0.00863 0.01319 0.01597 0.01628 0.01843 0.01892 0.01897 0.01965 0.01987 0.02111 0.02123 0.02184 0.02258 0.04235 0.10074 0.10142 0.14613 0.15914 0.15993 0.15997 0.21498 0.21523 0.22592 0.22858 0.24709 0.24863 0.24950 0.24998 0.25000 0.25000 0.25043 0.25411 0.29693 0.30565 0.32792 0.33680 0.36033 0.36085 0.36127 0.36415 0.36630 0.38363 0.38481 0.40890 0.42317 0.44288 0.44894 0.46892 0.47380 0.49240 0.49734 0.71003 0.96050 0.96972 0.98123 RFO step: Lambda=-1.27553984D-06. 1 2 3 0.00246914 0.00000383 0.00000000 0.00000242 0.00000031 0.00000031 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 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 3.40893 3.40901 2.66728 2.64442 2.66802 2.64365 2.45079 2.45061 2.43733 2.43710 2.72364 2.72425 2.62989 2.62969 2.71793 2.05442 2.71803 2.05443 2.62503 2.62515 2.05373 2.05374 1.75103 1.83380 1.83383 2.19209 2.01864 2.07244 2.19232 2.01852 2.07234 2.05922 2.29579 1.92600 2.05852 2.29692 1.92573 1.86789 2.19256 2.22247 1.86808 2.19240 2.22246 2.05911 1.94509 2.27894 2.05904 1.94537 2.27875 1.85188 2.23509 2.19608 1.85167 2.23555 2.19584 -1.17791 2.04231 -1.20840 2.00882 -3.08932 -0.01048 -3.11788 0.01473 -3.09131 -0.01001 -3.11999 0.01406 -3.11093 0.04167 0.02824 -3.10234 -3.11270 0.03814 0.02697 -3.10537 3.07029 -0.09463 0.00275 3.12101 3.07298 -0.09147 0.00263 3.12136 0.00622 3.13110 -3.11152 0.01336 0.00592 3.13101 -3.11229 0.01280 -0.01323 -3.13859 3.11792 -0.00745 -0.01262 -3.13820 3.12020 -0.00538 0.00019 0.00017 0.00025 -0.00020 0.00027 -0.00017 -0.00002 -0.00002 -0.00015 -0.00013 0.00013 0.00012 -0.00015 -0.00016 0.00018 -0.00001 0.00018 -0.00001 -0.00010 -0.00011 -0.00003 -0.00003 -0.00007 -0.00003 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00013 -0.00010 -0.00003 0.00018 -0.00015 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00010 -0.00010 0.00001 0.00010 -0.00011 -0.00004 -0.00002 0.00005 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00001 0.00002 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00019 0.00017 0.00009 -0.00005 0.00014 -0.00006 -0.00005 -0.00006 -0.00009 -0.00009 0.00001 0.00001 -0.00013 -0.00014 0.00018 -0.00004 0.00018 -0.00004 -0.00018 -0.00018 -0.00005 -0.00005 0.00001 -0.00006 -0.00007 0.00016 -0.00008 -0.00008 0.00017 -0.00008 -0.00009 0.00049 -0.00053 0.00003 0.00050 -0.00053 0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00005 -0.00002 -0.00006 0.00009 -0.00003 -0.00005 0.00010 -0.00005 -0.00003 -0.00008 0.00011 -0.00003 -0.00010 0.00012 0.00325 0.00336 0.00378 0.00393 0.00046 0.00034 0.00004 -0.00005 0.00049 0.00035 0.00014 0.00000 0.00006 0.00016 0.00018 0.00028 0.00042 0.00059 0.00041 0.00058 -0.00057 -0.00046 -0.00049 -0.00038 -0.00067 -0.00059 -0.00055 -0.00047 0.00044 0.00023 0.00032 0.00011 0.00053 0.00018 0.00044 0.00010 -0.00024 -0.00003 -0.00034 -0.00013 -0.00033 0.00001 -0.00049 -0.00016 0.00054 0.00048 0.00064 -0.00048 0.00067 -0.00042 -0.00013 -0.00013 -0.00026 -0.00024 0.00064 0.00060 -0.00029 -0.00030 0.00047 -0.00001 0.00047 -0.00001 -0.00024 -0.00026 -0.00007 -0.00007 -0.00021 -0.00009 -0.00012 -0.00016 0.00014 0.00002 -0.00016 0.00015 0.00001 0.00034 -0.00023 -0.00012 0.00055 -0.00047 -0.00011 0.00007 -0.00005 -0.00003 0.00007 -0.00007 -0.00003 0.00001 0.00036 -0.00038 0.00003 0.00037 -0.00041 -0.00020 -0.00016 0.00039 -0.00018 -0.00021 0.00043 -0.00277 -0.00268 -0.00124 -0.00059 0.00020 0.00012 -0.00076 -0.00156 0.00046 -0.00008 -0.00044 -0.00165 -0.00029 0.00069 -0.00059 0.00039 0.00028 0.00176 -0.00003 0.00145 0.00121 0.00046 0.00128 0.00053 0.00109 -0.00010 0.00168 0.00048 -0.00217 -0.00033 -0.00140 0.00044 -0.00260 -0.00052 -0.00138 0.00070 0.00234 0.00056 0.00141 -0.00037 0.00267 0.00065 0.00126 -0.00076 0.00073 0.00065 0.00073 -0.00054 0.00081 -0.00048 -0.00019 -0.00019 -0.00035 -0.00033 0.00065 0.00061 -0.00042 -0.00044 0.00065 -0.00005 0.00065 -0.00005 -0.00042 -0.00044 -0.00012 -0.00012 -0.00020 -0.00015 -0.00019 0.00000 0.00006 -0.00006 0.00001 0.00007 -0.00009 0.00083 -0.00075 -0.00009 0.00105 -0.00100 -0.00009 0.00004 0.00000 -0.00005 0.00005 -0.00002 -0.00006 -0.00006 0.00046 -0.00041 -0.00002 0.00047 -0.00047 -0.00023 -0.00024 0.00050 -0.00022 -0.00030 0.00055 0.00048 0.00067 0.00255 0.00333 0.00066 0.00047 -0.00072 -0.00161 0.00095 0.00027 -0.00030 -0.00166 -0.00023 0.00085 -0.00041 0.00067 0.00070 0.00235 0.00037 0.00203 0.00064 0.00001 0.00078 0.00015 0.00042 -0.00069 0.00112 0.00001 -0.00172 -0.00010 -0.00108 0.00055 -0.00208 -0.00033 -0.00094 0.00081 0.00209 0.00052 0.00106 -0.00051 0.00234 0.00066 0.00077 -0.00091 3.40965 3.40966 2.66801 2.64388 2.66883 2.64317 2.45061 2.45043 2.43698 2.43677 2.72429 2.72486 2.62947 2.62925 2.71858 2.05437 2.71868 2.05438 2.62461 2.62471 2.05361 2.05362 1.75083 1.83365 1.83363 2.19210 2.01871 2.07238 2.19233 2.01860 2.07226 2.06005 2.29504 1.92590 2.05957 2.29592 1.92564 1.86793 2.19256 2.22242 1.86813 2.19238 2.22240 2.05906 1.94555 2.27853 2.05902 1.94584 2.27828 1.85165 2.23485 2.19658 1.85145 2.23524 2.19638 -1.17743 2.04298 -1.20585 2.01215 -3.08867 -0.01001 -3.11860 0.01312 -3.09036 -0.00973 -3.12029 0.01240 -3.11116 0.04252 0.02783 -3.10167 -3.11200 0.04049 0.02735 -3.10335 3.07093 -0.09463 0.00353 3.12116 3.07341 -0.09217 0.00375 3.12137 0.00450 3.13100 -3.11260 0.01390 0.00384 3.13068 -3.11323 0.01360 -0.01114 -3.13807 3.11898 -0.00795 -0.01028 -3.13754 3.12097 -0.00629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000080 0.009580 0.002469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.530519e-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 3 4 5 6 7 8 9 10 11 12 12 13 13 14 15 16 17 10 11 10 14 11 15 8 9 8 9 14 15 12 13 16 18 17 19 16 17 20 21 1.8039 1.804 1.4115 1.3994 1.4119 1.399 1.2969 1.2968 1.2898 1.2897 1.4413 1.4416 1.3917 1.3916 1.4383 1.0872 1.4383 1.0872 1.3891 1.3892 1.0868 1.0868 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 10 10 11 4 4 6 5 5 7 1 1 2 1 1 3 10 10 16 11 11 17 2 2 8 3 3 9 12 12 14 13 13 15 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 14 15 6 14 14 7 15 15 2 12 12 3 13 13 16 18 18 17 19 19 8 16 16 9 17 17 14 20 20 15 21 21 100.3268 105.0691 105.0705 125.5978 115.6598 118.7423 125.6107 115.6528 118.7364 117.9846 131.5391 110.3514 117.9447 131.6039 110.336 107.0223 125.6244 127.338 107.0329 125.6151 127.3373 117.9785 111.4454 130.5735 117.9743 111.4614 130.5626 106.1051 128.0613 125.8262 106.0931 128.0875 125.8121 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 11 11 10 10 14 14 10 10 15 15 11 11 4 4 6 6 5 5 7 7 1 1 2 2 1 1 3 3 10 10 18 18 11 11 19 19 2 2 8 8 3 3 9 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 11 11 10 10 14 14 11 11 15 15 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 2 12 3 13 1 12 8 16 1 13 9 17 2 16 2 16 3 17 3 17 16 18 16 18 17 19 17 19 14 20 14 20 15 21 15 21 12 20 12 20 13 21 13 -67.4894 117.0156 -69.236 115.097 -177.0053 -0.6005 -178.6413 0.844 -177.1192 -0.5734 -178.7621 0.8055 -178.2434 2.3873 1.6181 -177.7512 -178.3443 2.1854 1.5455 -177.9248 175.9147 -5.4221 0.1574 178.8206 176.069 -5.2411 0.1507 178.8406 0.3563 179.3986 -178.277 0.7653 0.3393 179.3936 -178.3212 0.7332 -0.7582 -179.8282 178.6434 -0.4266 -0.7233 -179.8055 178.7741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.16039999999987 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:21SOOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s6;s5s7;s1s2;s1s3;s10;s11;s2s8;s3s9;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.600475 0.000000 2.600299 4.213231 0.000000 6.052683 3.507604 7.264351 0.000000 6.052554 7.264562 3.507582 9.788098 0.000000 5.127759 2.630403 6.533131 2.171812 9.087183 0.000000 5.127503 6.532600 2.630394 9.085936 2.171812 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-0.01943 0.24061 0.24805 -0.80177 0.15171 0.15739 -0.73362 0.19536 -0.19220 -0.16107 -1.11585 -1.23116 -0.33585 0.21794 -0.90176 0.41837 0.60082 2.17896 -2.33171 -0.42713 0.85239 2.34441 2.41997 -0.57575 0.10426 0.62018 0.25279 0.16730 -0.23291 0.02881 0.12541 0.12976 -0.09340 -0.02039 -0.01764 0.00858 -0.03406 -0.02093 0.04658 -0.01799 -0.03384 -0.03619 0.03369 0.06968 0.03744 -0.02074 0.03447 -0.01005 -0.01270 -0.02150 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74101 1.22739 0.97728 1.00674 1.08956 0.82585 1.79086 1.79672 1.81081 0.21116 0.21073 0.20744 0.61682 0.68561 0.87885 0.17457 0.50808 0.79590 1.13246 0.85912 0.96963 0.87486 1.07879 1.13735 1.19473 0.25310 0.32385 0.32137 1.13246 0.85912 0.96963 0.87487 1.06973 1.15982 1.18130 0.24043 0.34976 0.30816 1.13262 0.85891 0.98446 0.90798 1.00570 1.05012 1.28909 0.25015 0.30967 0.38549 1.13262 0.85891 0.98446 0.90799 1.00206 1.01392 1.32894 0.24300 0.29307 0.40924 1.13262 0.85888 0.98607 0.90712 1.24221 1.16182 0.93958 0.38440 0.37259 0.16954 1.13262 0.85888 0.98607 0.90712 1.25543 1.11701 0.97116 0.38677 0.35083 0.18894 1.15946 0.83059 0.90074 0.53777 1.00115 1.00491 0.99158 0.17272 0.23403 0.10105 1.15946 0.83059 0.90074 0.53776 1.00088 1.00032 0.99644 0.16472 0.22081 0.12227 1.17436 0.81402 0.76533 0.51973 0.87134 0.86372 0.83867 0.06091 0.12583 0.11540 1.17436 0.81402 0.76534 0.51974 0.86983 0.89294 0.81092 0.04758 0.13510 0.11954 1.17435 0.81419 0.75749 0.50585 0.85379 0.82664 0.95446 0.04193 0.13433 0.13599 1.17435 0.81419 0.75749 0.50586 0.85792 0.81610 0.96086 0.02931 0.11585 0.16711 1.17437 0.81404 0.78084 0.26869 0.79240 0.85285 0.88952 0.04524 0.11600 0.01631 1.17437 0.81404 0.78083 0.26869 0.78325 0.85693 0.89462 0.03412 0.13148 0.01190 1.17436 0.81421 0.76038 0.49069 0.88207 0.83379 0.91501 0.15660 0.17784 0.10158 1.17436 0.81421 0.76038 0.49070 0.88976 0.84040 0.90072 0.15245 0.20275 0.08081 0.50955 0.19632 0.50956 0.19632 0.50703 0.19594 0.50703 0.19595 -0.0397 -1.7903 0.2118 1.8033 -126.8902 -105.1652 -104.9508 3.8878 27.5986 -0.7005 -14.5548 7.1702 7.3846 3.8878 27.5986 -0.7005 23.9015 117.6408 -20.7432 13.8708 -23.3795 -4.0387 6.4438 33.2232 -9.7519 12.3469 -6224.0412 -863.5459 -974.6739 159.9413 735.0106 98.6351 -11.4260 559.6063 -18.8943 -1112.7995 -1146.9294 -302.8546 -17.8316 138.0537 52.5349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.16039999999987 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:21SOOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s6;s5s7;s1s2;s1s3;s10;s11;s2s8;s3s9;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763314 0.000000 2.763103 3.949697 0.000000 6.254388 3.585261 6.936882 0.000000 6.254193 6.921326 3.584958 9.228816 0.000000 5.400144 2.720232 6.110854 2.300617 8.248362 0.000000 5.399474 6.124206 2.720075 8.295601 2.300559 7.826872 0.000000 5.184433 2.434736 5.947677 1.296904 8.339526 1.289778 7.562592 0.000000 5.184219 5.942843 2.434616 8.355968 1.296808 7.534850 1.289659 7.480929 0.000000 1.803927 1.411466 3.303646 4.544107 6.682199 4.098825 5.566703 3.593333 5.554698 0.000000 1.803972 3.285038 1.411854 6.670937 4.544212 5.537313 4.099177 5.536987 3.593727 2.770413 0.000000 2.918985 2.301147 4.049595 4.275064 7.330386 4.559890 5.846167 3.682541 6.123178 1.391677 3.901010 0.000000 2.919662 4.007261 2.301167 7.288331 4.275009 5.780121 4.560045 6.073959 3.682787 3.887083 1.391572 5.127723 0.000000 3.941604 1.399365 4.882151 2.319075 7.674152 2.351310 6.664375 1.441287 6.674010 2.231026 4.497586 2.259792 5.284681 0.000000 3.941315 4.866553 1.398959 7.671610 2.319189 6.625399 2.351424 6.658742 1.441613 4.506762 2.231034 5.319389 2.259709 5.802781 0.000000 4.058665 2.304183 4.979285 2.908989 7.938594 3.683480 6.551325 2.571257 6.812416 2.275364 4.833851 1.438264 5.884144 1.389108 6.081899 0.000000 4.059125 4.942951 2.304117 7.904207 2.908902 6.482722 3.683619 6.767739 2.571499 4.828229 2.275481 5.898480 1.438319 6.055922 1.389171 6.594544 0.000000 3.256401 3.346603 4.269361 5.177619 7.562253 5.638349 5.846863 4.713164 6.295761 2.209337 4.311377 1.087151 5.647823 3.316554 5.613495 2.268747 6.347787 0.000000 3.257385 4.214148 3.346655 7.498668 5.177593 5.763442 5.638569 6.227500 4.713455 4.286577 2.209156 5.631920 1.087157 5.561133 3.316505 6.314480 2.268796 6.234328 0.000000 5.087601 3.347234 5.866915 2.814049 8.669207 4.225004 7.150096 2.970381 7.542084 3.332990 5.853856 2.275304 6.921813 2.208625 6.949118 1.086787 7.552815 2.767686 7.383254 0.000000 5.088312 5.823657 3.347046 8.621546 2.813547 7.064792 4.224799 7.484321 2.970249 5.844582 3.333178 6.932362 2.275606 6.914211 2.208551 7.546407 1.086792 7.414819 2.768127 8.491419 0.000000 0.6759312 0.2096735 0.1956426 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= 172 172 172 173 173 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6555 NPrTT= 34298 LenC2= 5590 LenP2D= 18238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.64D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1264.24521084722 -1264.02996486021 0.215245987013 -1264.64836915812 -0.618404297909 -1264.54949025703 0.098878901091 -1264.65820714841 -0.108716891385 -1264.76355485626 -0.105347707850 -1264.76432182500 -0.000766968740 -1264.76467821632 -0.000356391316 -1264.76469711665 -0.000018900334 -1264.76470254653 -0.000005429879 -1264.76473000768 -0.000027461148 -1264.76473002954 -0.000000021867 -1264.76472989208 0.000000137469 -1264.76473010846 -0.000000216385 -1264.76473018911 -0.000000080649 -1264.76473019118 -0.000000002074 -1264.76473019131 -0.000000000130 -1264.76473019134 -0.000000000025 -1264.76473019136 -0.000000000022 -1264.76473019 19 1.261754980508e+03 -5.490308306065e+03 1.706901494016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56300106e-02 -7.04372871e-01 8.33392045e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.001320496 -0.055129224 0.006526583 -0.015980905 0.012038136 -0.000816003 0.016509810 0.011150346 -0.001905280 -0.074934938 0.050486238 -0.045294777 0.077490649 0.056063644 0.032707966 0.022136449 -0.006111135 0.098880710 -0.023014596 -0.027828367 -0.094880890 0.046075258 -0.038745644 -0.051269780 -0.047500444 -0.023619418 0.058660489 -0.004573212 0.006924132 -0.000464601 0.004972773 0.006640197 -0.001163907 -0.004559402 0.002313879 -0.004602445 0.004623967 0.003075456 0.003971368 0.002953450 -0.001012879 0.006776555 -0.003019755 -0.002435259 -0.006384868 -0.003290651 0.002359085 -0.000722427 0.003407225 0.002307912 0.000190069 0.003736810 -0.003071062 -0.004026072 -0.003862713 -0.001857532 0.004583961 -0.004188484 0.003131191 -0.001961832 0.004339205 0.003320303 0.001195181 0.098880710 0.030330919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1264.80057975117 -1264.80279457791 -0.002214826744 -1264.80274181474 0.000052763178 -1264.80279309932 -0.000051284581 -1264.80278761416 0.000005485158 -1264.80281313028 -0.000025516119 -1264.80281716553 -0.000004035257 -1264.80291234415 -0.000095178618 -1264.80291239847 -0.000000054318 -1264.80291164092 0.000000757553 -1264.80291245184 -0.000000810919 -1264.80291249408 -0.000000042250 -1264.80291249433 -0.000000000246 -1264.80291249439 -0.000000000062 -1264.80291249439 0.000000000001 -1264.80291249437 0.000000000022 -1264.80291249 16 1.260324049892e+03 -5.454408527873e+03 1.690002325753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.168625 -18.892706 -18.892704 -18.818731 -18.818546 -18.816960 -18.816781 -14.236181 -14.236025 -10.047391 -10.047275 -10.038861 -10.038789 -9.974973 -9.974968 -9.971197 -9.971083 -7.769441 -5.793269 -5.787832 -5.777480 -1.131957 -1.131754 -1.084569 -1.083213 -0.973200 -0.972972 -0.817216 -0.801106 -0.800467 -0.782726 -0.752676 -0.677921 -0.640752 -0.605998 -0.597630 -0.552913 -0.549392 -0.527889 -0.512436 -0.499796 -0.499371 -0.490191 -0.460279 -0.460148 -0.450229 -0.441751 -0.440563 -0.428115 -0.427606 -0.416989 -0.390006 -0.382932 -0.375019 -0.311964 -0.310047 -0.294897 -0.282604 -0.282273 -0.276238 -0.274689 -0.272480 -0.257416 -0.256157 -0.254573 -0.160807 -0.158782 -0.084625 -0.084370 -0.032239 -0.028689 -0.022791 -0.005387 0.024050 0.043554 0.053637 0.057804 0.075010 0.084279 0.092719 0.096482 0.100760 0.104324 0.141922 0.144681 0.169027 0.182011 0.186778 0.201991 0.218102 0.234295 0.240456 0.244656 0.254060 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22728 0.97871 1.00604 1.10037 0.84150 1.78833 1.79477 1.81150 0.21193 0.21120 0.20765 0.57810 0.65606 0.88249 0.21621 0.51758 0.83267 1.13245 0.85916 0.96732 0.88053 1.10246 1.10394 1.20014 0.28579 0.27926 0.34160 1.13245 0.85916 0.96746 0.88038 1.09079 1.12906 1.18648 0.27178 0.31409 0.32024 1.13279 0.85879 0.99389 0.93430 0.94978 1.12163 1.20456 0.26342 0.36183 0.37972 1.13279 0.85879 0.99391 0.93429 0.95096 1.04377 1.28123 0.26087 0.33183 0.41199 1.13280 0.85877 0.99587 0.93303 1.18609 1.19868 0.88941 0.38557 0.39854 0.20288 1.13280 0.85877 0.99592 0.93301 1.20545 1.17248 0.89619 0.39241 0.39738 0.19669 1.15961 0.83054 0.89243 0.62585 0.97533 0.98590 0.96694 0.17250 0.22966 0.10967 1.15961 0.83054 0.89246 0.62589 0.97571 0.98330 0.96910 0.16868 0.23854 0.10455 1.17447 0.81407 0.76173 0.53746 0.87526 0.80789 0.83324 0.08386 0.10118 0.11903 1.17447 0.81407 0.76140 0.53847 0.87009 0.84553 0.80093 0.07435 0.12216 0.10884 1.17438 0.81421 0.75848 0.51233 0.84246 0.85544 0.92408 0.03519 0.14964 0.12655 1.17438 0.81421 0.75868 0.51205 0.84606 0.82543 0.94999 0.02627 0.13267 0.15126 1.17436 0.81412 0.78054 0.24434 0.80424 0.84227 0.89100 0.06136 0.04934 0.04313 1.17436 0.81412 0.78063 0.24446 0.79667 0.84618 0.89450 0.04941 0.09158 0.01278 1.17438 0.81421 0.76177 0.49844 0.87932 0.83960 0.89932 0.17591 0.12971 0.12488 1.17438 0.81421 0.76177 0.49850 0.88435 0.83509 0.89882 0.16987 0.16797 0.09260 0.50619 0.20579 0.50616 0.20566 0.50289 0.19746 0.50287 0.19750 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O O N N C C C C C C C C H H H H 0.396520 -0.152653 -0.151896 -0.200707 -0.200434 -0.181627 -0.181105 0.051575 0.051614 -0.108183 -0.110297 -0.192764 -0.191005 0.295294 0.295318 -0.297559 -0.297555 0.288012 0.288179 0.299649 0.299624 0.00000 -7.06044598e-02 -1.98326196e+00 2.29754822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1795 -5.0409 0.5840 5.0778 -121.4117 -106.7335 -104.0129 3.7601 25.5131 -0.5025 -10.6923 3.9859 6.7064 3.7601 25.5131 -0.5025 17.1358 78.4001 -10.8947 14.7109 -55.4330 0.3232 4.1969 8.5424 -11.4176 14.6068 -5551.6186 -1228.1809 -845.8673 110.4510 472.1117 87.2676 11.7969 361.2756 9.7812 -1178.6492 -970.9849 -346.4189 13.5097 112.6074 31.8538 0 -1264.8029125 7.49E-9 1.591E-4 -7.9494981,2.9634188,4.9860794,2.7955434,18.9683744,-0.3735641 C01 [X(C8H4N2O6S1)] -0.0706045 -1.983262 0.2297548 @ 0.000007486 -0.000295653 0.000068421 -0.000228989 0.000340111 0.000066320 0.000244046 0.000306062 -0.000160772 0.000019790 0.000012373 0.000035426 0.000002977 -0.000020893 -0.000029914 -0.000049670 -0.000020758 -0.000136311 0.000051291 0.000006628 0.000127138 -0.000065454 0.000103814 0.000153635 0.000035192 0.000111385 -0.000121376 -0.000121974 -0.000000641 -0.000240958 0.000078801 0.000062494 0.000192381 0.000202776 -0.000175375 0.000084037 -0.000195071 -0.000240482 -0.000046424 0.000265996 -0.000383260 -0.000034466 -0.000241751 -0.000375506 0.000118510 -0.000168031 0.000337613 0.000088363 0.000173971 0.000310360 -0.000173531 -0.000007100 0.000000994 0.000009432 -0.000003954 -0.000013483 -0.000013994 0.000029310 -0.000021968 -0.000004825 -0.000029643 -0.000043817 0.000018906 252.16039999999987 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:21SOOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s6;s5s7;s1s2;s1s3;s10;s11;s2s8;s3s9;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000235238 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H4N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.16039999999987 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:21SOOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s6;s5s7;s1s2;s1s3;s10;s11;s2s8;s3s9;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4719.inp" -scrdir="/scratch/" chk=000235238-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000397 0.000160 0.113689 0.032385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.868444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.2791417390 186 436 186 65 65 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 21 21 21 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 0 252.16039999999987 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:21SOOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s6;s5s7;s1s2;s1s3;s10;s11;s2s8;s3s9;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763314 0.000000 2.763103 3.949697 0.000000 6.254389 3.585261 6.936882 0.000000 6.254193 6.921327 3.584958 9.228817 0.000000 5.400144 2.720232 6.110854 2.300618 8.248363 0.000000 5.399474 6.124207 2.720075 8.295602 2.300559 7.826872 0.000000 5.184433 2.434736 5.947677 1.296905 8.339526 1.289779 7.562593 0.000000 5.184219 5.942844 2.434617 8.355968 1.296808 7.534850 1.289660 7.480929 0.000000 1.803927 1.411467 3.303646 4.544108 6.682199 4.098826 5.566703 3.593333 5.554698 0.000000 1.803972 3.285039 1.411854 6.670938 4.544213 5.537314 4.099177 5.536987 3.593727 2.770413 0.000000 2.918985 2.301147 4.049594 4.275065 7.330386 4.559890 5.846167 3.682540 6.123179 1.391676 3.901010 0.000000 2.919662 4.007261 2.301167 7.288331 4.275010 5.780121 4.560046 6.073959 3.682788 3.887084 1.391572 5.127723 0.000000 3.941604 1.399365 4.882150 2.319076 7.674152 2.351310 6.664376 1.441287 6.674010 2.231027 4.497587 2.259791 5.284682 0.000000 3.941315 4.866553 1.398959 7.671611 2.319189 6.625399 2.351424 6.658742 1.441613 4.506762 2.231035 5.319389 2.259709 5.802781 0.000000 4.058665 2.304184 4.979286 2.908989 7.938595 3.683481 6.551326 2.571256 6.812417 2.275365 4.833852 1.438264 5.884144 1.389108 6.081900 0.000000 4.059125 4.942951 2.304118 7.904208 2.908903 6.482722 3.683619 6.767739 2.571499 4.828229 2.275481 5.898480 1.438319 6.055922 1.389172 6.594545 0.000000 3.256400 3.346603 4.269360 5.177619 7.562253 5.638349 5.846863 4.713164 6.295762 2.209336 4.311378 1.087151 5.647823 3.316554 5.613495 2.268747 6.347788 0.000000 3.257385 4.214148 3.346654 7.498669 5.177593 5.763442 5.638569 6.227500 4.713455 4.286577 2.209156 5.631920 1.087157 5.561133 3.316505 6.314481 2.268796 6.234328 0.000000 5.087601 3.347234 5.866915 2.814049 8.669207 4.225004 7.150097 2.970380 7.542084 3.332990 5.853856 2.275304 6.921813 2.208625 6.949118 1.086786 7.552815 2.767685 7.383253 0.000000 5.088313 5.823658 3.347047 8.621547 2.813548 7.064792 4.224800 7.484321 2.970250 5.844582 3.333178 6.932362 2.275607 6.914211 2.208552 7.546407 1.086792 7.414820 2.768127 8.491419 0.000000 C8H4N2O6S 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 0 252.16039999999987 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:21SOOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s6;s5s7;s1s2;s1s3;s10;s11;s2s8;s3s9;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6759311 0.2096734 0.1956425 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= 6555 NPrTT= 34298 LenC2= 5590 LenP2D= 18238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.64D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1264.23976056162 -1263.80519974090 0.434560820718 -1264.42328572061 -0.618085979710 -1263.04782844291 1.375457277700 -1264.68108511019 -1.633256667275 -1264.75092084988 -0.069835739695 -1264.79841847097 -0.047497621084 -1264.80239415954 -0.003975688574 -1264.80271075784 -0.000316598298 -1264.80269040306 0.000020354780 -1264.80275737231 -0.000066969257 -1264.80275967661 -0.000002304300 -1264.80287381795 -0.000114141331 -1264.80287268262 0.000001135330 -1264.80287391712 -0.000001234503 -1264.80287390348 0.000000013643 -1264.80287398819 -0.000000084714 -1264.80287399580 -0.000000007611 -1264.80287399588 -0.000000000078 -1264.80287399589 -0.000000000014 -1264.80287399590 -0.000000000005 -1264.80287400 21 1.260324235432e+03 -5.454408720209e+03 1.690002469042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626556. IVT= 124912 IEndB= 124912 NGot= 939524096 MDV= 788167049 LenX= 788167049 LenY= 788132012 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= 17391 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154508241. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.19D-14 1.52D-09 XBig12= 5.46D+02 1.26D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.19D-14 1.52D-09 XBig12= 5.41D+02 5.66D+00. 63 vectors produced by pass 2 Test12= 1.19D-14 1.52D-09 XBig12= 1.93D+00 1.98D-01. 63 vectors produced by pass 3 Test12= 1.19D-14 1.52D-09 XBig12= 3.48D-03 7.60D-03. 63 vectors produced by pass 4 Test12= 1.19D-14 1.52D-09 XBig12= 1.42D-06 1.24D-04. 24 vectors produced by pass 5 Test12= 1.19D-14 1.52D-09 XBig12= 2.49D-10 1.41D-06. 3 vectors produced by pass 6 Test12= 1.19D-14 1.52D-09 XBig12= 6.24D-14 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 342 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.946 -0.269 124.868 -11.473 1.381 143.928 359.019 -1.365 272.789 -61.458 7.029 415.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.600S 2017-12-17T17:59:51.000+01:00 -88.16860 -18.89271 -18.89270 -18.81873 -18.81855 -18.81696 -18.81678 -14.23618 -14.23603 -10.04739 -10.04728 -10.03886 -10.03878 -9.97497 -9.97497 -9.97119 -9.97109 -7.76942 -5.79325 -5.78781 -5.77746 -1.13196 -1.13176 -1.08457 -1.08321 -0.97320 -0.97297 -0.81721 -0.80111 -0.80047 -0.78273 -0.75267 -0.67792 -0.64075 -0.60600 -0.59763 -0.55291 -0.54939 -0.52789 -0.51244 -0.49980 -0.49937 -0.49019 -0.46028 -0.46015 -0.45023 -0.44175 -0.44056 -0.42812 -0.42761 -0.41699 -0.39000 -0.38293 -0.37501 -0.31196 -0.31005 -0.29488 -0.28260 -0.28227 -0.27624 -0.27469 -0.27248 -0.25742 -0.25616 -0.25457 -0.16081 -0.15878 -0.08462 -0.08437 -0.03224 -0.02869 -0.02279 -0.00539 0.02404 0.04356 0.05364 0.05780 0.07502 0.08428 0.09271 0.09648 0.10076 0.10431 0.14191 0.14468 0.16904 0.18200 0.18677 0.20200 0.21811 0.23428 0.24046 0.24465 0.25404 0.27227 0.27946 0.28631 0.29084 0.29208 0.31010 0.32140 0.32271 0.32421 0.33484 0.33633 0.34196 0.36960 0.37600 0.37690 0.39335 0.40233 0.40877 0.42594 0.44536 0.47041 0.48339 0.51274 0.51603 0.51911 0.52274 0.54003 0.54388 0.55588 0.56069 0.57963 0.60314 0.62093 0.62353 0.63457 0.63801 0.64871 0.68721 0.69157 0.71032 0.72259 0.73001 0.73404 0.74519 0.75104 0.77584 0.80039 0.80146 0.80913 0.84390 0.85539 0.87170 0.89228 0.90166 0.90763 0.92067 1.01039 1.09162 1.10035 1.14104 1.14561 1.29355 1.30037 1.30926 1.30990 1.53654 1.54873 1.63561 1.69329 1.71511 1.72101 5.06944 5.07991 5.14302 7.43870 22.24383 22.30375 22.37698 22.37738 22.51399 22.52101 22.65440 22.65502 31.30851 31.31100 41.42243 41.43147 41.43904 41.45985 41.52653 41.52735 191.70561 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 S O O O O O O N N C C C C C C C C H H H H 0.396323 -0.152635 -0.151922 -0.200711 -0.200412 -0.181601 -0.181087 0.051583 0.051588 -0.108003 -0.110072 -0.192893 -0.191163 0.295243 0.295330 -0.297516 -0.297556 0.288068 0.288234 0.299610 0.299595 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 15 16 17 S O O O O O O N N C C C C C C C C 0.396323 -0.152635 -0.151922 -0.200711 -0.200412 -0.181601 -0.181087 0.051583 0.051588 -0.108003 -0.110072 0.095174 0.097072 0.295243 0.295330 0.002094 0.002039 0.00000 -2.44988083e-02 1.99689361e+00 -5.00156239e-02 1.95945669e+02 -2.68711366e-01 1.24867695e+02 -1.14732065e+01 1.38054617e+00 1.43928295e+02 -6.1478 -3.3639 0.0011 0.0011 0.0015 1.8257 11.6579 15.8407 34.1978 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 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11.2543 8.8140 9.3788 6.4930 6.4904 1.0959 1.0959 1.1045 1.1046 0.0008 0.0011 0.0060 0.0294 0.0276 0.1055 0.0970 0.2163 0.1888 0.2547 0.3352 0.5302 0.3680 1.2407 1.0376 1.1052 1.0830 1.9798 1.7847 1.0615 1.0059 1.1301 1.4444 2.3538 2.3177 4.1185 4.1168 0.5074 0.5123 3.8897 3.9289 0.6807 0.6803 3.5459 3.5135 1.1561 0.8291 1.6930 3.8093 3.7297 4.0865 1.4091 1.3940 10.3505 10.6711 4.0868 4.1823 12.3512 12.3645 10.6942 11.7315 9.0879 9.1321 6.7866 6.7869 6.9164 6.9169 4.2177 2.7332 1.2567 0.7987 2.5533 0.1708 0.3731 4.5663 0.4914 3.4297 1.6467 11.4524 3.3847 0.1679 7.2002 0.0070 0.8391 2.6597 0.3321 0.2019 1.1242 0.6310 7.5103 14.1545 12.7202 32.0678 21.4074 62.0327 55.4827 28.0356 2.7699 1.8840 2.3293 9.0243 8.0315 36.6209 3.8575 28.7347 0.5090 89.4089 52.1269 60.3809 40.4620 324.9524 134.7564 8.7936 2.1826 153.3635 123.5078 209.6050 76.1449 26.6050 7.9734 0.2483 0.6182 14.9158 0.6219 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.01 -0.10 0.03 -0.10 0.02 -0.02 0.13 0.03 0.04 -0.18 0.10 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