Gaussian 09 GINC-KIMIK2072 CBGUSER 000275299 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 222.0913999999999 0 1 AuxInfo=1/0/N:16,15,10,11,12,13,14,7,8,9,2,3,4,5,6,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1O1NNNC3C3C3C3C3CCHHHHHHH/rB:;;;;;;;s5s6;s7;s9s10;s2s8s11;s1s3s10;s4s7s8;s1;s15;s7;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25406.inp" -scrdir="/scratch/" chk=000275299.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 11 15 15 15 16 16 16 13 15 12 13 14 9 9 10 14 17 12 14 18 11 11 13 12 16 19 20 21 22 23 1.3538 1.4784 1.2015 1.2005 1.2072 1.2267 1.2066 1.3713 1.4585 1.031 1.4549 1.3976 1.0355 1.4688 1.3778 1.5366 1.4685 1.5089 1.1073 1.1054 1.0992 1.1016 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 10 10 14 12 12 14 5 5 6 7 7 11 9 9 10 2 2 8 1 1 3 4 4 7 1 1 1 16 16 19 15 15 15 21 21 22 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 14 17 17 14 18 18 6 11 11 11 13 13 10 12 12 8 11 11 3 10 10 7 8 8 16 19 20 19 20 20 21 22 23 22 23 23 117.8566 122.4028 121.2734 116.3196 126.1058 116.8358 117.0574 125.5838 115.4065 119.0082 121.5578 115.9872 122.4439 120.3577 117.9834 121.6589 116.2646 130.1407 113.5926 127.6542 107.1407 124.991 118.7389 126.5965 114.6646 110.3589 99.4101 107.5781 113.8915 113.5907 110.9294 111.1136 111.6738 112.1481 106.8896 107.2598 107.4812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 15 15 13 13 13 14 14 17 17 10 10 17 17 14 14 18 18 12 12 18 18 5 5 6 6 7 7 13 13 7 7 11 11 9 9 10 10 1 1 1 19 19 19 20 20 20 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 15 15 15 10 10 10 10 14 14 14 14 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 3 10 16 19 20 11 13 11 13 4 8 4 8 2 11 2 11 4 7 4 7 10 12 10 12 9 12 9 12 1 3 1 3 2 8 2 8 21 22 23 21 22 23 21 22 23 -12.7271 172.4258 73.9411 -166.0997 -50.4843 0.0771 178.893 -179.1553 -0.3394 179.3132 -0.6506 -1.4188 178.6175 -178.5883 0.9517 1.0516 -179.4084 -179.8837 0.0767 0.4771 -179.5625 -10.1749 169.7808 169.4059 -10.6384 -178.9494 1.0966 2.3118 -177.6422 100.1008 -74.9199 -81.0947 103.8845 -2.0253 178.5143 177.9298 -1.5306 172.2685 -68.4837 52.2309 61.4682 -179.2839 -58.5694 -66.8306 52.4172 173.1318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5498 LenP2D= 18660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.87D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00498 0.00647 0.01025 0.01179 0.01273 0.01392 0.01498 0.01591 0.01988 0.02239 0.02748 0.04078 0.04499 0.05126 0.05308 0.05471 0.05669 0.05940 0.09862 0.11695 0.13800 0.14934 0.15818 0.15934 0.16014 0.16075 0.20955 0.21706 0.23081 0.23659 0.24395 0.24781 0.24988 0.25103 0.25468 0.25792 0.26546 0.27097 0.28507 0.31172 0.32000 0.33013 0.33106 0.33539 0.33766 0.33992 0.34712 0.35242 0.35461 0.36567 0.39476 0.42123 0.42759 0.44395 0.49100 0.53140 0.56226 0.68441 0.91489 1.01525 1.03248 1.04420 RFO step: Lambda=-6.37749923D-07. 1 2 3 0.00248734 0.00000287 0.00000000 0.00000220 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.57797 2.84827 2.37480 2.37570 2.36786 2.42289 2.42611 2.62515 2.66306 1.94305 2.68402 2.66404 1.93820 2.79428 2.60335 2.84829 2.79694 2.88865 2.07920 2.08542 2.08874 2.08436 2.08393 2.05712 2.17741 2.04722 2.05850 2.23805 2.02665 2.01846 2.19981 2.03914 2.04281 2.09342 1.96078 2.22897 2.15910 2.00647 2.11758 2.12577 2.18665 1.97075 2.20749 1.95801 2.11759 2.15160 2.16245 1.96913 1.91767 1.79480 1.88543 1.96473 1.96057 1.93192 1.90512 1.94294 1.93503 1.88493 1.88933 1.90504 0.05766 -3.09847 1.53180 -2.65589 -0.61247 -0.00093 -3.13882 3.12868 -0.00922 3.13700 -0.00452 0.00747 -3.13405 3.13112 -0.00597 -0.00228 -3.13937 -3.13321 0.00831 0.00022 -3.14145 -1.69184 1.45908 1.50357 -1.62869 -3.12811 0.00358 0.00916 3.14085 -3.06208 0.06582 0.08356 -3.07172 -0.00486 3.13204 -3.13737 -0.00046 3.04407 -1.15998 0.96436 1.05514 3.13428 -1.02458 -1.13981 0.93932 3.06366 -0.00002 0.00007 0.00000 0.00022 0.00011 0.00020 -0.00004 -0.00003 0.00002 0.00000 0.00011 -0.00006 -0.00001 0.00019 0.00010 0.00007 0.00006 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00012 0.00004 -0.00005 0.00001 0.00006 -0.00009 0.00003 -0.00001 -0.00006 0.00007 0.00001 -0.00017 0.00016 0.00016 -0.00012 -0.00004 -0.00002 0.00006 -0.00004 0.00006 0.00007 -0.00013 0.00001 0.00003 -0.00004 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00007 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 0.00000 -0.00005 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00008 -0.00003 0.00013 0.00001 -0.00006 0.00008 -0.00001 0.00005 -0.00007 0.00000 -0.00019 0.00005 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00009 0.00000 0.00013 -0.00013 0.00000 -0.00001 0.00001 -0.00008 -0.00005 0.00013 0.00004 0.00003 -0.00006 -0.00007 0.00014 -0.00006 -0.00008 0.00005 0.00003 -0.00003 0.00002 0.00001 -0.00007 0.00008 -0.00001 -0.00002 -0.00006 0.00005 0.00003 -0.00001 0.00000 0.00006 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00004 -0.00016 -0.00111 -0.00112 -0.00112 0.00003 -0.00001 0.00037 0.00033 -0.00021 0.00006 -0.00055 -0.00028 0.00003 -0.00004 0.00011 0.00004 0.00022 -0.00006 0.00015 -0.00013 -0.00126 -0.00136 -0.00132 -0.00142 -0.00025 -0.00014 -0.00020 -0.00009 0.00025 0.00014 0.00021 0.00010 0.00016 0.00023 0.00006 0.00014 -0.00007 -0.00009 -0.00012 0.00000 -0.00002 -0.00006 -0.00003 -0.00005 -0.00008 -0.00012 0.00022 -0.00005 0.00016 0.00007 0.00033 -0.00009 -0.00005 0.00013 0.00001 0.00036 -0.00022 -0.00001 0.00045 0.00008 0.00032 0.00020 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00004 0.00030 0.00013 -0.00018 0.00005 0.00023 -0.00056 0.00033 -0.00006 -0.00029 0.00036 0.00009 -0.00036 0.00027 0.00048 -0.00035 -0.00013 -0.00018 0.00030 -0.00012 0.00028 0.00012 -0.00041 -0.00002 0.00022 -0.00020 0.00035 0.00003 -0.00015 -0.00018 0.00010 -0.00014 -0.00048 0.00015 0.00017 0.00015 -0.00006 0.00007 0.00047 -0.00100 -0.00172 -0.00175 -0.00196 -0.00011 -0.00052 0.00019 -0.00021 0.00113 0.00066 0.00083 0.00036 0.00063 0.00056 -0.00013 -0.00020 -0.00139 -0.00092 -0.00064 -0.00017 -0.00011 -0.00094 -0.00016 -0.00098 -0.00118 -0.00031 -0.00070 0.00017 0.00018 -0.00120 -0.00026 -0.00164 0.00084 0.00091 0.00004 0.00010 -0.00006 -0.00009 0.00022 -0.00020 -0.00024 0.00007 0.00006 0.00002 0.00033 -0.00011 0.00022 -0.00009 0.00007 0.00004 0.00047 -0.00008 -0.00011 0.00021 0.00001 0.00041 -0.00030 -0.00002 0.00026 0.00013 0.00038 0.00022 -0.00002 0.00000 0.00002 0.00003 -0.00006 0.00003 0.00020 0.00013 -0.00005 -0.00008 0.00023 -0.00056 0.00033 -0.00014 -0.00034 0.00048 0.00012 -0.00033 0.00021 0.00041 -0.00021 -0.00019 -0.00026 0.00035 -0.00009 0.00025 0.00013 -0.00041 -0.00009 0.00029 -0.00021 0.00032 -0.00003 -0.00010 -0.00015 0.00009 -0.00014 -0.00042 0.00014 0.00015 0.00011 -0.00004 0.00006 0.00044 -0.00116 -0.00283 -0.00287 -0.00308 -0.00008 -0.00053 0.00056 0.00011 0.00092 0.00073 0.00027 0.00008 0.00066 0.00052 -0.00002 -0.00016 -0.00117 -0.00097 -0.00049 -0.00030 -0.00137 -0.00229 -0.00148 -0.00240 -0.00142 -0.00044 -0.00090 0.00008 0.00044 -0.00106 -0.00005 -0.00155 0.00100 0.00114 0.00010 0.00024 -0.00013 -0.00018 0.00009 -0.00021 -0.00026 0.00002 0.00003 -0.00003 0.00025 2.57786 2.84850 2.37471 2.37577 2.36790 2.42335 2.42603 2.62505 2.66327 1.94306 2.68443 2.66375 1.93818 2.79454 2.60348 2.84867 2.79716 2.88863 2.07920 2.08544 2.08878 2.08430 2.08396 2.05732 2.17754 2.04717 2.05842 2.23828 2.02608 2.01879 2.19967 2.03880 2.04330 2.09354 1.96046 2.22918 2.15951 2.00626 2.11739 2.12551 2.18700 1.97067 2.20774 1.95814 2.11719 2.15152 2.16274 1.96893 1.91800 1.79477 1.88532 1.96459 1.96066 1.93178 1.90470 1.94308 1.93518 1.88504 1.88929 1.90510 0.05810 -3.09963 1.52897 -2.65876 -0.61554 -0.00100 -3.13935 3.12924 -0.00911 3.13792 -0.00379 0.00774 -3.13397 3.13178 -0.00545 -0.00230 -3.13953 -3.13438 0.00733 -0.00028 3.14144 -1.69321 1.45679 1.50210 -1.63109 -3.12954 0.00314 0.00826 3.14093 -3.06164 0.06477 0.08351 -3.07327 -0.00386 3.13319 -3.13727 -0.00023 3.04395 -1.16016 0.96445 1.05493 3.13402 -1.02456 -1.13978 0.93930 3.06391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000060 0.008793 0.002488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.622814e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 11 15 15 15 16 16 16 13 15 12 13 14 9 9 10 14 17 12 14 18 11 11 13 12 16 19 20 21 22 23 1.3642 1.5072 1.2567 1.2572 1.253 1.2821 1.2838 1.3892 1.4092 1.0282 1.4203 1.4098 1.0257 1.4787 1.3776 1.5073 1.4801 1.5286 1.1003 1.1036 1.1053 1.103 1.1028 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 10 10 14 12 12 14 5 5 6 7 7 11 9 9 10 2 2 8 1 1 3 4 4 7 1 1 1 16 16 19 15 15 15 21 21 22 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 14 17 17 14 18 18 6 11 11 11 13 13 10 12 12 8 11 11 3 10 10 7 8 8 16 19 20 19 20 20 21 22 23 22 23 23 117.8641 124.7561 117.2968 117.9436 128.231 116.1183 115.6492 126.04 116.8339 117.0445 119.9442 112.3447 127.7107 123.7075 114.9622 121.3281 121.7975 125.286 112.9159 126.4799 112.1858 121.329 123.2778 123.8992 112.823 109.8744 102.8346 108.027 112.571 112.3325 110.6907 109.1555 111.3223 110.8692 107.9985 108.2504 109.1508 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 15 15 13 13 13 14 14 17 17 10 10 17 17 14 14 18 18 12 12 18 18 5 5 6 6 7 7 13 13 7 7 11 11 9 9 10 10 1 1 1 19 19 19 20 20 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 13 13 15 15 15 10 10 10 10 14 14 14 14 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 3 10 16 19 20 11 13 11 13 4 8 4 8 2 11 2 11 4 7 4 7 10 12 10 12 9 12 9 12 1 3 1 3 2 8 2 8 21 22 23 21 22 23 21 22 3.3038 -177.5293 87.7656 -152.1713 -35.0917 -0.053 -179.8413 179.2601 -0.5282 179.737 -0.2588 0.4279 -179.5679 179.3998 -0.3423 -0.1308 -179.8729 -179.5199 0.4759 0.0125 180.0083 -96.9353 83.5992 86.1484 -93.3171 -179.2277 0.2051 0.5248 179.9575 -175.4443 3.7715 4.7877 -175.9966 -0.2786 179.4529 -179.7581 -0.0266 174.4125 -66.4618 55.2535 60.4551 179.5807 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AuxInfo=1/0/N:16,15,10,11,12,13,14,7,8,9,2,3,4,5,6,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1O1NNNC3C3C3C3C3CCHHHHHHH/rB:;;;;;;;s5s6;s7;s9s10;s2s8s11;s1s3s10;s4s7s8;s1;s15;s7;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.207904 0.000000 2.341115 6.067662 0.000000 5.939574 4.691045 4.817155 0.000000 3.134421 3.291343 4.985298 6.298740 0.000000 3.044302 3.437629 4.802667 6.291798 2.286710 0.000000 3.603824 4.096931 2.698423 2.343878 4.523044 4.468897 0.000000 5.035259 2.340425 4.920353 2.351140 4.415513 4.469841 2.348305 0.000000 2.695131 2.847496 4.371474 5.610636 1.282137 1.283841 3.779517 3.751835 0.000000 2.384479 3.659400 2.413038 3.624329 3.301870 3.230537 1.389172 2.752548 2.518985 0.000000 2.871965 2.432855 3.701011 4.133365 2.354132 2.358184 2.395457 2.417653 1.478669 1.377633 0.000000 4.350061 1.256690 4.900283 3.684086 3.156029 3.241245 2.841246 1.420323 2.494857 2.491749 1.480077 0.000000 1.364202 5.015555 1.257165 4.742767 3.756073 3.615642 2.407003 4.247470 3.120419 1.507252 2.590346 3.931269 0.000000 4.851370 3.669328 4.098540 1.253018 5.070016 5.066696 1.409232 1.409752 4.357660 2.479476 2.880433 2.546153 3.763045 0.000000 1.507242 6.685707 2.835186 7.203016 4.314409 4.160647 4.865916 6.507357 4.039952 3.794387 4.376096 5.855296 2.460660 6.200282 0.000000 2.484945 7.274541 3.456180 7.786011 5.207066 4.365094 5.508783 7.128855 4.665321 4.497720 5.045716 6.481108 3.238133 6.816531 1.528610 0.000000 3.825796 5.125055 2.256333 2.582352 5.301523 5.214889 1.028219 3.288953 4.588068 2.072954 3.306866 3.869195 2.480711 2.097899 4.854965 5.459667 0.000000 6.047564 2.538285 5.908675 2.555174 5.160413 5.239839 3.271925 1.025651 4.568784 3.778173 3.348275 2.086116 5.271407 2.071501 7.526524 8.130430 4.133668 0.000000 2.054052 6.886455 3.796136 7.924920 4.099866 4.273444 5.591926 7.008992 4.118758 4.410871 4.743618 6.199742 3.256104 6.860142 1.100265 2.199621 5.690638 8.005446 0.000000 2.125818 7.263107 2.502843 7.151586 5.014025 5.081017 4.885707 6.781159 4.794686 4.044798 4.876080 6.319979 2.581968 6.272539 1.103558 2.199199 4.669817 7.803688 1.812854 0.000000 3.438477 8.338137 4.275315 8.801168 6.088555 5.345109 6.527301 8.213927 5.663830 5.549484 6.114829 7.562885 4.217022 7.863722 2.160369 1.105315 6.399639 9.220531 2.535553 2.565281 0.000000 2.804537 7.336476 3.024512 7.293495 5.705945 4.672419 5.128699 6.899435 4.978743 4.331577 5.072196 6.438806 3.088480 6.432655 2.186184 1.102998 4.952296 7.887712 3.115708 2.525320 1.786546 0.000000 2.707348 6.896393 4.116282 7.986229 4.878770 3.712950 5.741582 7.053032 4.272390 4.611414 4.878629 6.251815 3.618490 6.938903 2.180312 1.102768 5.866394 8.015936 2.549433 3.111326 1.789210 1.797433 0.000000 0.7563471 0.4149202 0.2882407 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5503 LenP2D= 18615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.43D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.874515648903 -884.882444123952 -0.007928475049 -884.833842971465 0.048601152488 -883.009724359849 1.824118611615 -883.009646924488 0.000077435361 -883.136118686014 -0.126471761526 -881.194638563136 1.941480122878 -875.395648916814 5.798989646322 -884.444411671996 -9.048762755182 -884.333365116886 0.111046555110 -885.301554473218 -0.968189356332 -885.177732185320 0.123822287898 -885.368270494879 -0.190538309559 -885.413894790924 -0.045624296045 -885.417000938792 -0.003106147868 -885.417888219025 -0.000887280233 -885.417932596577 -0.000044377551 -885.417941172595 -0.000008576018 -885.417944659641 -0.000003487046 -885.417945515307 -0.000000855666 -885.417945703983 -0.000000188676 -885.417945718747 -0.000000014764 -885.417945719999 -0.000000001252 -885.417945720184 -0.000000000185 -885.417945720205 -0.000000000021 -885.417945720203 0.000000000002 -885.417945720 26 8.828597104302e+02 -4.360740769333e+03 1.449833437519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18899096e+00 -1.36317959e+00 -9.85098114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.006830276 0.004001242 -0.013592708 -0.047625014 0.064004119 0.013131130 0.030415987 -0.029932728 0.058686342 -0.030754895 -0.058883109 -0.019053549 0.095090322 -0.004751213 0.026892045 -0.054253168 0.090220004 -0.002654663 -0.010944877 0.010356573 0.002175287 0.016891480 -0.007597613 -0.000384587 -0.026591666 -0.073376721 -0.018201464 0.009777398 -0.003743193 0.002226037 -0.010798738 -0.005047156 -0.002864751 0.023283016 -0.057795381 -0.013729122 -0.042118382 0.023543264 -0.043937254 0.031635774 0.041609062 0.014950957 -0.000282083 0.010510723 -0.007736685 0.009306727 -0.011236982 0.003237584 -0.005644923 0.004215612 0.000356655 0.008749012 0.001688712 0.001626209 0.008005977 -0.001210483 0.004668660 0.001609299 -0.000571040 -0.001144715 0.003704785 0.002743456 -0.001070416 -0.000514672 0.001268364 0.001382280 -0.002111082 -0.000015511 -0.004963272 0.095090322 0.028722553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.453313822332 -885.453835071521 -0.000521249189 -885.453826701748 0.000008369773 -885.453828061277 -0.000001359529 -885.453838454636 -0.000010393359 -885.453841522317 -0.000003067681 -885.453918558698 -0.000077036382 -885.453918746827 -0.000000188129 -885.453918630967 0.000000115860 -885.453918749948 -0.000000118981 -885.453918768907 -0.000000018959 -885.453918770575 -0.000000001668 -885.453918770766 -0.000000000191 -885.453918770786 -0.000000000020 -885.453918770775 0.000000000011 -885.453918771 15 8.817877542071e+02 -4.330166028971e+03 1.435112291772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 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 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 -18.856730 -18.830057 -18.829412 -18.814429 -18.785669 -18.784298 -14.240454 -14.101776 -14.089022 -10.088783 -10.085314 -10.063433 -10.040087 -10.012880 -9.992385 -9.919566 -1.139945 -1.063573 -1.024537 -0.997569 -0.987077 -0.984969 -0.938749 -0.888034 -0.810590 -0.745336 -0.709834 -0.668214 -0.646865 -0.628189 -0.568360 -0.559965 -0.545094 -0.521285 -0.500127 -0.489540 -0.480021 -0.465487 -0.459595 -0.455527 -0.445959 -0.432896 -0.406820 -0.400768 -0.395922 -0.394448 -0.377753 -0.358954 -0.355037 -0.332015 -0.306418 -0.291236 -0.290806 -0.282634 -0.279707 -0.279349 -0.272902 -0.251721 -0.246597 -0.154163 -0.150327 -0.074849 -0.052092 0.003933 0.013755 0.027521 0.051517 0.055475 0.073863 0.079781 0.089369 0.104716 0.118193 0.127833 0.128773 0.141059 0.154720 0.160309 0.171241 0.180507 0.184801 0.197478 0.202233 0.211252 0.219248 0.229566 0.236864 0.252075 0.263868 0.263904 0.275226 0.281850 0.295506 0.298702 0.301707 0.309768 0.349778 0.355231 0.367350 0.378452 0.395013 0.408496 0.424768 0.432575 0.442254 0.455706 0.472059 0.486908 0.493249 0.497737 0.516407 0.538243 0.545540 0.573011 0.592285 0.623531 0.626115 0.655205 0.667955 0.670333 0.701304 0.711577 0.715633 0.725933 0.742680 0.763656 0.764430 0.776126 0.801116 0.816816 0.820442 0.831196 0.843603 0.863199 0.865842 0.887451 0.902442 0.934090 0.962929 0.972796 1.015787 1.033658 1.057721 1.063436 1.072166 1.131425 1.143993 1.174183 1.261472 1.292421 1.338276 1.426025 1.600431 1.647028 1.660102 1.669524 1.683780 1.737748 22.213539 22.354220 22.454832 22.467412 22.530139 22.585111 22.655100 31.302312 31.401794 31.438557 41.453304 41.484047 41.497313 41.499265 41.504073 41.520892 29.115172 29.116299 29.116361 29.116963 29.116979 29.117419 22.047211 22.043582 22.043781 15.955633 15.958877 15.956969 15.954345 15.952323 15.959534 15.956629 2.508096 2.480905 2.271325 2.580493 2.779293 2.835597 2.252577 2.201690 1.952194 1.667236 1.883167 1.888079 1.837252 1.719089 1.552686 1.716252 2.259484 1.677742 2.141383 1.824100 1.611679 2.213562 1.712747 2.079546 1.755898 1.672689 2.425257 1.468628 2.259608 1.688325 1.408407 1.463800 1.684131 1.646152 2.278748 2.494581 2.420556 2.215405 2.407863 2.229398 2.416589 2.468718 2.314874 2.364272 2.573723 2.302400 2.374686 2.395010 2.385877 2.466767 1.660781 2.246236 1.464632 1.232450 2.663287 2.231801 2.575889 2.379800 0.906305 1.451195 1.351181 1.650287 1.330108 2.024749 2.490750 1.193853 1.402404 2.131438 2.808952 1.686847 1.617870 1.676262 1.903586 1.266250 1.423290 2.825844 1.903946 2.157037 1.364551 1.797640 2.093478 1.962607 2.699385 1.908876 2.247620 2.323323 3.078490 2.258174 2.983173 2.137761 2.116408 2.481063 2.761955 3.238855 2.294699 2.173514 2.194704 2.358568 2.350499 2.503940 2.520387 2.527906 2.556878 2.522682 2.486186 2.567899 2.503409 2.455411 2.552434 2.655427 2.821981 2.539285 2.786169 2.782702 2.645785 2.663558 2.655078 2.720192 2.898953 2.569711 2.648736 2.811625 2.989723 2.885887 2.881289 2.867411 2.618512 2.620437 2.762335 2.779563 2.864362 3.026411 2.773844 3.676140 3.899844 3.979480 5.088478 5.087076 5.250782 5.144421 5.243570 5.329101 57.411470 57.397833 57.405812 57.401081 57.389161 57.381397 57.400689 80.066438 80.075317 80.074658 105.849910 105.845111 105.842949 105.842001 105.841110 105.842373 8.817877542071D+02 PT3646.600S 2018-04-26T04:53:25.000+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 23 O O O O O O N N N C C C C C C C H H H H H H H -0.229790 -0.146106 -0.153281 -0.177956 -0.193951 -0.128589 -0.433761 -0.423873 0.071262 0.272650 0.033593 0.194818 0.138299 0.161353 -0.246566 -0.683237 0.368685 0.376482 0.228866 0.246554 0.233944 0.262728 0.227876 0.00000 -18.78430 -14.24045 -14.10178 -14.08902 -10.08878 -10.08531 -10.06343 -10.04009 -10.01288 -9.99239 -9.91957 -1.13994 -1.06357 -1.02454 -0.99757 -0.98708 -0.98497 -0.93875 -0.88803 -0.81059 -0.74534 -0.70983 -0.66821 -0.64687 -0.62819 -0.56836 -0.55996 -0.54509 -0.52128 -0.50013 -0.48954 -0.48002 -0.46549 -0.45959 -0.45553 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85928 0.95134 0.89700 1.02462 1.15771 1.23908 0.20953 0.32289 0.45847 1.13256 0.85910 0.98070 0.85693 1.25000 1.09696 1.01814 0.37529 0.26905 0.35746 1.13255 0.85912 0.97614 0.87100 1.28103 1.06653 1.02212 0.42159 0.23991 0.37944 1.13254 0.85915 0.97840 0.85046 1.21830 1.10228 1.05473 0.36342 0.27888 0.37655 1.13281 0.85872 0.99991 0.92367 1.09204 1.13616 1.04164 0.36627 0.33227 0.26250 1.13281 0.85873 0.99900 0.92336 1.06814 1.28040 0.92251 0.35497 0.41781 0.19812 1.15911 0.83113 0.82660 0.74474 0.97695 1.00511 1.15040 0.10151 0.17691 0.43951 1.15920 0.83108 0.83344 0.72424 1.00609 0.96633 1.14384 0.23845 0.04256 0.45346 1.15963 0.83054 0.89005 0.66432 0.98020 0.98673 0.94633 0.26241 0.18562 0.06057 1.17435 0.81393 0.76316 0.39460 0.89265 0.87990 0.80657 -0.02061 -0.05954 0.18594 1.17423 0.81395 0.75396 0.40448 0.87941 0.83743 0.89277 -0.04166 -0.10741 0.21122 1.17449 0.81410 0.79195 0.19444 0.89572 0.84219 0.76813 0.12720 0.05504 0.16218 1.17452 0.81392 0.80260 0.19506 0.88615 0.83297 0.75782 0.07281 0.06170 0.16044 1.17444 0.81440 0.79210 0.12980 0.84929 0.86488 0.79350 0.18062 0.09785 0.14857 1.17448 0.81414 0.75518 0.61737 0.62308 0.99733 0.94370 0.04526 0.18125 0.10018 1.17421 0.81441 0.72761 0.67955 0.92249 0.94360 0.85781 0.20266 0.22526 0.10953 0.47028 0.14012 0.47873 0.14122 0.51360 0.24200 0.51002 0.24684 0.50537 0.26465 0.50823 0.24837 0.50656 0.24507 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O N N N C C C C C C C H H H H H H H -0.252303 -0.196205 -0.249428 -0.214730 -0.146002 -0.155844 -0.411985 -0.398701 0.033605 0.169049 0.181621 0.174557 0.242004 0.154548 -0.251989 -0.657124 0.389600 0.380041 0.244397 0.243132 0.229986 0.243399 0.248372 0.00000 1.61987763e+00 -9.40502263e-01 8.24196743e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1173 -2.3905 0.2095 4.7656 -77.8399 -114.1975 -92.5120 -0.8070 -0.8294 3.3277 17.0099 -19.3477 2.3378 -0.8070 -0.8294 3.3277 53.8124 45.6773 35.2303 23.4502 31.7532 2.5678 -6.3412 4.8042 7.7053 -4.9020 -2462.2207 -1584.1130 -303.6905 -84.3466 107.2267 -140.6171 108.6826 131.3832 97.0159 -905.3491 -518.3288 -297.4451 63.6245 55.7049 -29.9795 0 -885.4539188 5.472E-9 8.225E-5 12.6464434,-14.3845422,1.7380988,-0.5999791,-0.6166728,2.4740385 C01 [X(C7H7N3O6)] 1.6198776 -0.9405023 0.0824197 @ -0.000052494 -0.000095235 0.000039788 -0.000032189 -0.000012283 0.000014694 -0.000008079 -0.000228905 0.000089330 -0.000050436 -0.000081096 0.000073458 0.000000087 0.000120558 0.000163918 0.000009576 0.000010082 0.000046640 0.000043787 0.000021425 0.000037073 0.000049976 -0.000228076 0.000042638 0.000011275 0.000080870 -0.000255747 -0.000086016 -0.000034253 0.000037061 0.000009296 -0.000187398 0.000047226 -0.000021098 0.000211059 -0.000060453 0.000040374 0.000214672 -0.000136140 -0.000029095 0.000096651 -0.000088092 0.000065295 0.000033707 -0.000034800 -0.000038806 -0.000041254 -0.000033097 0.000022144 0.000013577 -0.000015598 0.000012531 0.000062142 -0.000011630 0.000029707 -0.000006627 -0.000009156 -0.000005544 0.000009705 0.000022384 0.000021555 0.000015878 0.000040927 0.000001350 0.000018299 0.000008508 0.000006804 0.000006501 -0.000018933 222.0913999999999 AuxInfo=1/0/N:16,15,10,11,12,13,14,7,8,9,2,3,4,5,6,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1O1NNNC3C3C3C3C3CCHHHHHHH/rB:;;;;;;;s5s6;s7;s9s10;s2s8s11;s1s3s10;s4s7s8;s1;s15;s7;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000275299 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H7N3O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.0913999999999 0 1 AuxInfo=1/0/N:16,15,10,11,12,13,14,7,8,9,2,3,4,5,6,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1O1NNNC3C3C3C3C3CCHHHHHHH/rB:;;;;;;;s5s6;s7;s9s10;s2s8s11;s1s3s10;s4s7s8;s1;s15;s7;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8089.inp" -scrdir="/scratch/" chk=000275299-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 000275299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000279 0.000093 0.098521 0.033972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.422157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.8120828217 174 412 174 59 59 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0913999999999 AuxInfo=1/0/N:16,15,10,11,12,13,14,7,8,9,2,3,4,5,6,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1O1NNNC3C3C3C3C3CCHHHHHHH/rB:;;;;;;;s5s6;s7;s9s10;s2s8s11;s1s3s10;s4s7s8;s1;s15;s7;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.207904 0.000000 2.341114 6.067662 0.000000 5.939574 4.691045 4.817156 0.000000 3.134421 3.291343 4.985297 6.298740 0.000000 3.044301 3.437629 4.802667 6.291798 2.286710 0.000000 3.603824 4.096932 2.698423 2.343877 4.523044 4.468897 0.000000 5.035259 2.340424 4.920354 2.351140 4.415513 4.469840 2.348305 0.000000 2.695131 2.847496 4.371474 5.610636 1.282136 1.283841 3.779518 3.751835 0.000000 2.384479 3.659399 2.413038 3.624329 3.301869 3.230536 1.389173 2.752548 2.518985 0.000000 2.871964 2.432856 3.701011 4.133365 2.354132 2.358183 2.395457 2.417653 1.478670 1.377632 0.000000 4.350061 1.256690 4.900283 3.684085 3.156029 3.241245 2.841246 1.420322 2.494857 2.491749 1.480077 0.000000 1.364201 5.015555 1.257165 4.742768 3.756072 3.615641 2.407004 4.247471 3.120420 1.507252 2.590345 3.931269 0.000000 4.851370 3.669328 4.098541 1.253018 5.070016 5.066695 1.409231 1.409752 4.357660 2.479476 2.880433 2.546153 3.763045 0.000000 1.507242 6.685707 2.835186 7.203017 4.314409 4.160646 4.865917 6.507357 4.039952 3.794387 4.376095 5.855296 2.460660 6.200282 0.000000 2.484945 7.274541 3.456180 7.786011 5.207066 4.365094 5.508784 7.128856 4.665322 4.497720 5.045716 6.481108 3.238132 6.816531 1.528610 0.000000 3.825796 5.125056 2.256333 2.582353 5.301523 5.214889 1.028220 3.288954 4.588068 2.072955 3.306867 3.869195 2.480712 2.097899 4.854965 5.459666 0.000000 6.047564 2.538285 5.908675 2.555174 5.160413 5.239838 3.271925 1.025650 4.568784 3.778172 3.348275 2.086115 5.271407 2.071501 7.526524 8.130430 4.133668 0.000000 2.054052 6.886455 3.796136 7.924920 4.099866 4.273443 5.591927 7.008992 4.118758 4.410871 4.743617 6.199742 3.256104 6.860143 1.100265 2.199621 5.690638 8.005446 0.000000 2.125818 7.263107 2.502842 7.151586 5.014024 5.081017 4.885707 6.781160 4.794686 4.044798 4.876080 6.319979 2.581967 6.272539 1.103559 2.199199 4.669817 7.803687 1.812855 0.000000 3.438477 8.338137 4.275315 8.801168 6.088555 5.345109 6.527301 8.213927 5.663830 5.549484 6.114829 7.562885 4.217022 7.863722 2.160368 1.105315 6.399639 9.220531 2.535553 2.565282 0.000000 2.804536 7.336476 3.024511 7.293495 5.705945 4.672418 5.128699 6.899436 4.978743 4.331578 5.072195 6.438806 3.088479 6.432655 2.186184 1.102998 4.952296 7.887712 3.115708 2.525321 1.786546 0.000000 2.707347 6.896393 4.116282 7.986228 4.878769 3.712950 5.741582 7.053032 4.272390 4.611414 4.878629 6.251815 3.618489 6.938903 2.180311 1.102768 5.866394 8.015936 2.549432 3.111326 1.789210 1.797432 0.000000 C7H7N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0913999999999 AuxInfo=1/0/N:16,15,10,11,12,13,14,7,8,9,2,3,4,5,6,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1O1NNNC3C3C3C3C3CCHHHHHHH/rB:;;;;;;;s5s6;s7;s9s10;s2s8s11;s1s3s10;s4s7s8;s1;s15;s7;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7563472 0.4149202 0.2882407 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= 6105 NPrTT= 32235 LenC2= 5503 LenP2D= 18615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.43D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.881717888755 -884.881283166358 0.000434722397 -884.908889838787 -0.027606672429 -882.171141615066 2.737748223722 -885.165713194399 -2.994571579333 -885.295854544038 -0.130141349640 -885.219270076155 0.076584467884 -885.415511086253 -0.196241010099 -885.415059768434 0.000451317820 -885.450341910561 -0.035282142127 -885.453575387403 -0.003233476842 -885.453824817382 -0.000249429979 -885.453898684336 -0.000073866954 -885.453906838454 -0.000008154118 -885.453918845582 -0.000012007128 -885.453917743396 0.000001102186 -885.453919060228 -0.000001316832 -885.453918962190 0.000000098038 -885.453919159907 -0.000000197717 -885.453919176661 -0.000000016754 -885.453919179066 -0.000000002406 -885.453919179101 -0.000000000035 -885.453919179095 0.000000000006 -885.453919179094 0.000000000000 -885.453919179 24 8.817877529828e+02 -4.330165940662e+03 1.435112185678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594582. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.42D-15 1.39D-09 XBig12= 5.58D+02 1.44D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 5.18D+02 5.47D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 1.48D+00 1.97D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 9.71D-04 5.07D-03. 60 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 3.01D-07 5.07D-05. 19 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 2.77D-11 7.15D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 7.53D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.742 -6.169 146.074 1.048 -0.230 74.381 226.713 -6.328 385.578 -4.669 -4.739 186.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.100S 2018-04-26T04:58:18.000+02:00 -18.85674 -18.83006 -18.82942 -18.81444 -18.78567 -18.78430 -14.24046 -14.10177 -14.08902 -10.08879 -10.08531 -10.06344 -10.04008 -10.01288 -9.99238 -9.91956 -1.13995 -1.06358 -1.02454 -0.99757 -0.98708 -0.98497 -0.93875 -0.88804 -0.81059 -0.74534 -0.70983 -0.66821 -0.64686 -0.62819 -0.56836 -0.55997 -0.54509 -0.52129 -0.50013 -0.48954 -0.48002 -0.46549 -0.45960 -0.45553 -0.44596 -0.43290 -0.40682 -0.40077 -0.39592 -0.39445 -0.37775 -0.35895 -0.35504 -0.33202 -0.30642 -0.29124 -0.29081 -0.28263 -0.27971 -0.27935 -0.27290 -0.25172 -0.24660 -0.15416 -0.15033 -0.07485 -0.05210 0.00394 0.01375 0.02752 0.05152 0.05547 0.07386 0.07977 0.08937 0.10471 0.11819 0.12783 0.12878 0.14105 0.15471 0.16031 0.17124 0.18050 0.18479 0.19743 0.20220 0.21123 0.21926 0.22953 0.23686 0.25207 0.26388 0.26392 0.27521 0.28185 0.29553 0.29870 0.30166 0.30979 0.34971 0.35519 0.36734 0.37845 0.39501 0.40851 0.42477 0.43256 0.44226 0.45570 0.47206 0.48689 0.49325 0.49774 0.51639 0.53824 0.54557 0.57301 0.59232 0.62351 0.62612 0.65521 0.66796 0.67035 0.70130 0.71153 0.71561 0.72592 0.74268 0.76367 0.76444 0.77610 0.80110 0.81681 0.82046 0.83119 0.84360 0.86318 0.86585 0.88745 0.90244 0.93411 0.96294 0.97282 1.01577 1.03369 1.05774 1.06344 1.07216 1.13141 1.14401 1.17421 1.26148 1.29240 1.33827 1.42603 1.60044 1.64702 1.66007 1.66949 1.68376 1.73769 22.21354 22.35422 22.45483 22.46741 22.53014 22.58512 22.65510 31.30231 31.40180 31.43856 41.45330 41.48404 41.49731 41.49926 41.50407 41.52089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O N N N C C C C C C C H H H H H H H -0.252298 -0.196161 -0.249401 -0.214745 -0.145985 -0.155815 -0.411839 -0.398636 0.033572 0.169054 0.181636 0.174445 0.241897 0.154441 -0.251904 -0.657070 0.389564 0.380049 0.244378 0.243132 0.229960 0.243385 0.248341 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 O O O O O O N N N C C C C C C C -0.252298 -0.196161 -0.249401 -0.214745 -0.145985 -0.155815 -0.022275 -0.018588 0.033572 0.169054 0.181636 0.174445 0.241897 0.154441 0.235607 0.064616 0.00000 -1.48465057e+00 -1.14265539e+00 -7.55046554e-02 1.46741867e+02 -6.16881117e+00 1.46074011e+02 1.04842194e+00 -2.30491955e-01 7.43810623e+01 -7.1780 -2.5822 -0.0008 -0.0007 -0.0004 4.7588 28.4255 45.4064 52.2088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0971 45.2789 52.1997 69.1000 84.3825 112.2402 145.7326 168.2599 170.4515 202.4236 216.7653 256.4882 299.1771 318.1194 373.0736 398.9524 428.0862 478.0279 513.7832 532.1271 554.2656 618.7206 681.4213 696.4417 709.0260 722.7892 756.5753 767.1784 770.2067 788.8691 797.0672 820.9303 927.8772 994.9620 1009.4685 1084.1589 1097.4508 1160.2085 1178.9500 1197.2274 1248.2887 1267.8133 1277.7446 1345.7993 1356.5881 1371.5836 1397.9206 1402.7438 1460.4576 1464.0836 1465.1342 1483.4340 1600.1230 1617.5456 1644.7336 1690.2080 2998.9611 3042.2470 3094.5627 3105.0102 3133.4218 3478.2975 3522.8733 6.4494 3.7432 5.7044 12.5236 7.0699 3.6290 7.8601 7.2288 6.7914 10.2940 1.4122 5.9057 2.9042 11.0124 7.4622 10.1864 4.8123 7.6474 7.3770 9.0979 8.7140 9.6946 2.5755 6.5630 3.6694 4.3425 2.7749 2.1787 10.1810 2.0092 2.9343 1.4888 4.5066 2.9116 3.9234 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