Gaussian 09 GINC-KIMIK2029 CBGUSER 000231279 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:9,10,12,8,7,11,6,5,4,2,1,3/E:(1,2)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3C3CCC3CHHHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s6;s3s4s5;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10779.inp" -scrdir="/scratch/" chk=000231279.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 000231279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 5 6 6 6 6 9 9 9 10 10 10 12 12 12 7 8 11 7 11 12 8 11 19 7 8 9 10 13 14 15 16 17 18 20 21 22 1.2101 1.2091 1.2119 1.4248 1.4223 1.4916 1.4207 1.4232 1.0345 1.5384 1.5335 1.5326 1.5326 1.1006 1.0968 1.1008 1.1009 1.0968 1.1006 1.1061 1.1049 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 11 8 8 11 7 7 7 8 8 9 1 1 4 2 2 5 6 6 6 13 13 14 6 6 6 16 16 17 3 3 4 4 4 4 20 20 21 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 12 12 11 19 19 8 9 10 9 10 10 4 6 6 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 5 5 20 21 22 21 22 22 125.5742 118.2683 116.1547 126.5954 117.48 115.9246 116.4524 107.0513 107.0804 107.1791 107.1572 112.0336 119.1334 122.7872 118.0793 118.0321 124.5561 117.4117 111.0821 112.3875 111.0397 107.4594 107.2024 107.4263 111.0357 112.3875 111.0933 107.4277 107.18 107.4721 123.3494 120.7662 115.884 110.0073 110.4103 110.3404 108.9826 108.5307 108.5223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 12 12 7 7 12 12 7 7 7 11 11 11 11 11 19 19 8 8 19 19 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 1 6 1 6 3 5 3 5 20 21 22 20 21 22 2 6 2 6 3 4 3 4 1 4 1 4 1 4 2 5 2 5 2 5 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 -179.3805 0.4682 1.2659 -178.8854 179.1816 -0.6084 -1.4527 178.7574 -24.3146 -144.6359 95.4013 156.2711 35.9498 -84.013 -179.8127 0.2559 0.2233 -179.7081 -179.5735 0.2223 0.391 -179.8132 179.8951 0.0523 -60.259 119.8983 60.0555 -119.7873 179.6931 -0.3804 59.9159 -120.1577 -60.5086 119.4178 176.6821 -62.8829 57.4799 -57.6903 62.7447 -176.8925 59.5817 -179.9833 -59.6205 -57.3961 62.9658 -176.5749 176.972 -62.6661 57.7932 59.6869 -179.9512 -59.4919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4108 LenP2D= 14617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.52D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00335 0.00336 0.00358 0.00914 0.01120 0.01354 0.01402 0.01644 0.03361 0.04243 0.04872 0.05575 0.05579 0.05666 0.05785 0.05803 0.07052 0.07385 0.07847 0.13802 0.14292 0.15598 0.15979 0.15996 0.16000 0.16002 0.16016 0.16075 0.16245 0.17273 0.17933 0.22663 0.24397 0.25094 0.25354 0.26204 0.28114 0.28744 0.28993 0.29556 0.30823 0.33142 0.33228 0.33572 0.33588 0.33607 0.33627 0.33717 0.33997 0.34059 0.34233 0.39349 0.41732 0.41870 0.45257 0.59078 0.86314 0.99938 1.01214 RFO step: Lambda=-2.42289825D-06. 1 2 3 0.00157287 0.00000163 0.00000000 0.00003003 0.00003000 0.00003000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.38022 2.37735 2.37566 2.67860 2.67098 2.80565 2.65143 2.66191 1.93832 2.91147 2.89743 2.95092 2.95231 2.08301 2.08787 2.08264 2.08281 2.08790 2.08315 2.07702 2.07822 2.08462 2.17490 2.07103 2.03712 2.23614 2.04252 2.00453 2.01788 1.88482 1.88197 1.88583 1.88476 1.90674 2.10037 2.10496 2.07783 2.10160 2.14388 2.03770 1.90391 1.94929 1.90391 1.89374 1.91807 1.89486 1.90387 1.94981 1.90338 1.89534 1.91740 1.89396 2.14543 2.11608 2.02168 1.88379 1.90383 1.92623 1.94213 1.90814 1.89986 3.12350 -0.02441 0.00004 3.13532 -3.12920 0.01149 -0.00543 3.13526 -0.36734 -2.47974 1.71694 2.79096 0.67856 -1.40794 3.14138 -0.00141 0.00132 -3.14147 -3.14026 0.00222 -0.00016 -3.14087 -3.12485 0.02308 -1.01070 2.13722 1.04773 -2.08753 3.12934 -0.01103 1.01574 -2.12462 -1.04475 2.09807 3.08929 -1.10065 0.99398 -0.99953 1.09371 -3.09484 1.04683 3.14007 -1.04848 -1.00001 1.09551 -3.09418 3.09129 -1.09637 0.99713 1.04425 3.13978 -1.04991 0.00012 0.00013 0.00008 0.00026 -0.00027 0.00001 -0.00010 -0.00003 0.00004 0.00005 0.00002 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00012 0.00001 0.00007 -0.00002 0.00045 -0.00043 0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00022 -0.00016 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00022 0.00016 0.00007 -0.00031 0.00007 0.00024 0.00014 0.00001 -0.00014 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00006 0.00003 0.00002 0.00007 0.00005 0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00017 0.00023 0.00024 -0.00001 0.00003 -0.00004 -0.00017 -0.00018 0.00003 0.00017 0.00011 0.00009 0.00003 0.00002 0.00006 0.00001 0.00001 0.00005 0.00001 0.00004 0.00002 -0.00006 -0.00019 -0.00031 0.00046 0.00024 -0.00022 -0.00002 -0.00030 -0.00004 0.00015 0.00004 0.00011 0.00002 -0.00003 0.00000 -0.00002 0.00011 -0.00004 -0.00010 -0.00006 0.00001 -0.00007 0.00002 0.00007 0.00004 -0.00006 -0.00001 -0.00005 0.00003 0.00009 0.00001 0.00010 -0.00001 -0.00010 0.00038 -0.00015 -0.00026 -0.00017 0.00005 0.00017 0.00055 0.00099 -0.00019 0.00026 -0.00093 -0.00037 -0.00013 0.00044 -0.00402 -0.00392 -0.00389 -0.00475 -0.00466 -0.00462 -0.00088 0.00061 -0.00092 0.00057 0.00008 -0.00047 0.00012 -0.00043 -0.00027 -0.00072 -0.00037 -0.00083 -0.00031 -0.00076 0.00148 -0.00004 0.00164 0.00012 0.00154 0.00002 0.00036 0.00035 0.00036 0.00005 0.00004 0.00004 0.00021 0.00020 0.00020 0.00023 0.00022 0.00019 0.00042 0.00040 0.00037 0.00029 0.00028 0.00025 -0.00004 -0.00004 -0.00005 0.00009 -0.00007 0.00009 0.00002 0.00004 0.00004 0.00004 -0.00001 -0.00024 0.00009 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00009 -0.00007 -0.00003 0.00001 0.00001 0.00005 -0.00005 0.00000 -0.00005 0.00026 -0.00022 0.00020 -0.00022 0.00003 -0.00006 0.00004 0.00003 -0.00007 0.00009 -0.00002 0.00009 -0.00009 0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00007 0.00001 -0.00004 0.00006 -0.00002 -0.00009 0.00005 0.00029 -0.00058 0.00020 0.00014 -0.00060 -0.00082 -0.00023 -0.00044 -0.00066 -0.00072 -0.00103 -0.00109 0.00012 0.00084 0.00047 0.00046 0.00119 0.00081 0.00015 0.00088 0.00021 0.00094 0.00063 0.00069 0.00057 0.00063 0.00208 0.00229 0.00250 0.00272 0.00256 0.00277 -0.00154 -0.00228 -0.00199 -0.00274 -0.00202 -0.00277 -0.00011 -0.00015 -0.00021 0.00012 0.00008 0.00003 -0.00001 -0.00005 -0.00011 -0.00041 -0.00038 -0.00034 -0.00008 -0.00005 -0.00001 -0.00021 -0.00018 -0.00014 0.00013 0.00019 0.00020 0.00010 -0.00005 0.00005 -0.00018 -0.00018 0.00007 0.00025 0.00011 -0.00015 0.00012 0.00002 0.00002 0.00000 0.00002 0.00004 0.00002 -0.00004 0.00011 -0.00012 -0.00011 -0.00032 0.00044 0.00031 -0.00028 -0.00003 -0.00026 0.00023 -0.00012 0.00024 -0.00014 0.00006 -0.00015 -0.00002 0.00018 0.00001 0.00002 -0.00003 0.00003 -0.00008 -0.00004 -0.00001 0.00009 0.00002 -0.00007 0.00000 -0.00002 0.00005 0.00002 0.00002 0.00005 0.00005 -0.00009 0.00028 -0.00011 0.00003 -0.00075 0.00024 0.00031 -0.00006 0.00015 -0.00047 -0.00026 -0.00159 -0.00112 -0.00119 -0.00072 -0.00391 -0.00310 -0.00343 -0.00428 -0.00347 -0.00380 -0.00068 0.00153 -0.00069 0.00152 0.00068 0.00022 0.00069 0.00023 0.00179 0.00158 0.00210 0.00189 0.00224 0.00202 -0.00003 -0.00230 -0.00034 -0.00261 -0.00046 -0.00273 0.00022 0.00017 0.00012 0.00020 0.00015 0.00010 0.00020 0.00015 0.00009 -0.00016 -0.00015 -0.00014 0.00032 0.00034 0.00035 0.00008 0.00010 0.00011 2.38035 2.37754 2.37586 2.67870 2.67093 2.80570 2.65125 2.66172 1.93839 2.91172 2.89754 2.95077 2.95243 2.08303 2.08789 2.08264 2.08284 2.08794 2.08318 2.07698 2.07833 2.08450 2.17479 2.07071 2.03756 2.23644 2.04224 2.00450 2.01762 1.88505 1.88185 1.88607 1.88461 1.90680 2.10022 2.10494 2.07801 2.10161 2.14391 2.03767 1.90393 1.94921 1.90387 1.89373 1.91815 1.89488 1.90380 1.94981 1.90336 1.89539 1.91742 1.89399 2.14547 2.11613 2.02158 1.88407 1.90372 1.92626 1.94138 1.90838 1.90017 3.12344 -0.02425 -0.00042 3.13507 -3.13079 0.01037 -0.00662 3.13454 -0.37124 -2.48284 1.71351 2.78669 0.67509 -1.41174 3.14070 0.00012 0.00062 -3.13996 -3.13958 0.00244 0.00053 -3.14064 -3.12306 0.02465 -1.00860 2.13911 1.04997 -2.08550 3.12930 -0.01333 1.01540 -2.12724 -1.04521 2.09534 3.08952 -1.10048 0.99410 -0.99933 1.09386 -3.09474 1.04702 3.14021 -1.04839 -1.00018 1.09537 -3.09432 3.09161 -1.09603 0.99747 1.04433 3.13988 -1.04980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000447 0.000093 0.007742 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.573920e-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 2 3 4 4 4 5 5 5 6 6 6 6 9 9 9 10 10 10 12 12 12 7 8 11 7 11 12 8 11 19 7 8 9 10 13 14 15 16 17 18 20 21 22 1.2596 1.258 1.2571 1.4175 1.4134 1.4847 1.4031 1.4086 1.0257 1.5407 1.5333 1.5616 1.5623 1.1023 1.1049 1.1021 1.1022 1.1049 1.1024 1.0991 1.0997 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 11 8 8 11 7 7 7 8 8 9 1 1 4 2 2 5 6 6 6 13 13 14 6 6 6 16 16 17 3 3 4 4 4 4 20 20 21 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 12 12 11 19 19 8 9 10 9 10 10 4 6 6 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 5 5 20 21 22 21 22 22 124.6125 118.6613 116.7186 128.1211 117.0276 114.8512 115.616 107.992 107.8288 108.0503 107.9886 109.2479 120.3426 120.6053 119.0511 120.4128 122.8356 116.7516 109.0858 111.6862 109.0859 108.5035 109.8971 108.5676 109.0835 111.7161 109.0555 108.5949 109.8591 108.5162 122.9239 121.2426 115.8335 107.933 109.0816 110.365 111.276 109.3286 108.8539 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 D44 D45 D46 D47 D48 D49 D50 D51 11 11 12 12 7 7 12 12 7 7 7 11 11 11 11 11 19 19 8 8 19 19 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 1 6 1 6 3 5 3 5 20 21 22 20 21 22 2 6 2 6 3 4 3 4 1 4 1 4 1 4 2 5 2 5 2 5 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 178.9633 -1.3983 0.0025 179.6408 -179.2902 0.6581 -0.311 179.6373 -21.0469 -142.0787 98.3735 159.9105 38.8787 -80.6691 179.9879 -0.0807 0.0754 -179.9932 -179.9234 0.1273 -0.0094 -179.9586 -179.0404 1.3222 -57.9089 122.4538 60.0308 -119.6066 179.2978 -0.6318 58.1977 -121.732 -59.8598 120.2106 177.0036 -63.0627 56.951 -57.2689 62.6648 -177.3215 59.9788 179.9125 -60.0738 -57.2966 62.7683 -177.2834 177.1179 -62.8172 57.1311 59.8313 179.8962 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 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5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13244 0.85920 0.97283 0.83719 1.31136 1.07683 1.02464 0.42820 0.19077 0.35529 1.13244 0.85921 0.97326 0.83463 1.17747 1.20751 1.02717 0.30075 0.31258 0.35566 1.13245 0.85923 0.97352 0.83215 1.11905 1.25328 1.04033 0.25443 0.37545 0.36024 1.15926 0.83098 0.82935 0.70953 0.97574 0.95746 1.13841 0.10318 0.08443 0.42385 1.15923 0.83104 0.83258 0.73221 0.97101 0.98861 1.14786 0.04940 0.23164 0.46167 1.17428 0.81392 0.72787 0.53988 0.87691 0.85046 0.89393 0.03713 -0.00202 0.01830 1.17452 0.81388 0.79159 0.25764 0.87894 0.87989 0.73698 0.05501 0.05601 0.14575 1.17453 0.81390 0.79460 0.24773 0.83379 0.92612 0.73229 0.04713 0.12324 0.15144 1.17421 0.81427 0.72456 0.71606 0.89523 0.93740 0.89236 0.18402 0.22040 0.16898 1.17421 0.81427 0.72462 0.71535 0.92873 0.94992 0.84635 0.22547 0.23623 0.11110 1.17443 0.81442 0.79537 0.12969 0.86950 0.86142 0.78913 0.06495 0.15960 0.14360 1.17424 0.81440 0.73364 0.70312 0.80650 0.91593 0.96450 0.10982 0.15470 0.22147 0.50802 0.23719 0.51313 0.26102 0.50770 0.23769 0.50767 0.23760 0.51310 0.26061 0.50805 0.23738 0.47690 0.16236 0.50263 0.23196 0.50487 0.23487 0.50951 0.24095 -0.0373 0.8479 -0.1095 0.8557 -75.0189 -78.8765 -67.6687 0.1384 -1.4420 1.6418 -1.1642 -5.0217 6.1860 0.1384 -1.4420 1.6418 -2.0303 -31.4200 22.1554 9.9773 39.9898 1.8398 -2.8045 -1.0079 14.0242 6.3414 -1282.0588 -854.3049 -284.8441 19.9382 -113.5574 -38.2055 39.6471 -90.8150 41.7858 -388.9124 -255.0337 -187.1930 23.9314 -38.4959 -2.2984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,10,12,8,7,11,6,5,4,2,1,3/E:(1,2)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3C3CCC3CHHHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s6;s3s4s5;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862094 0.000000 4.670736 4.632242 0.000000 2.323679 4.151066 2.347282 0.000000 4.093081 2.310496 2.324128 2.391052 0.000000 2.436427 2.454656 4.230970 2.550257 2.501234 0.000000 1.259557 3.779837 3.654736 1.417455 2.834227 1.540686 0.000000 3.765238 1.258039 3.648660 2.895583 1.403077 1.533254 2.601378 0.000000 2.961207 2.992246 5.302795 3.614922 3.570189 1.561560 2.509672 2.504610 0.000000 2.975482 3.004419 5.278659 3.591365 3.558011 1.562293 2.507667 2.504228 2.547096 0.000000 3.636418 3.643479 1.257147 1.413421 1.408620 2.974280 2.506583 2.528439 4.093077 4.071303 0.000000 2.774247 5.633366 2.777491 1.484685 3.740395 3.911717 2.496439 4.379361 4.827211 4.804161 2.467598 0.000000 3.973429 2.695481 5.984625 4.523031 3.975057 2.186128 3.468558 2.704449 1.102283 2.768068 4.786427 5.827445 0.000000 3.309528 3.326739 5.062359 3.598207 3.550978 2.221316 2.796387 2.789670 1.104854 3.525983 3.967679 4.718854 1.791295 0.000000 2.652662 4.007628 5.984480 4.001300 4.470225 2.185984 2.704976 3.462486 1.102085 2.768789 4.775541 4.995016 1.804576 1.791855 0.000000 2.670827 4.015697 5.965531 3.982675 4.461658 2.186666 2.705234 3.462266 2.766951 1.102178 4.759065 4.975926 3.106420 3.788144 2.530890 0.000000 3.329198 3.348254 5.018783 3.556217 3.531115 2.222355 2.791842 2.790836 3.526079 1.104870 3.928959 4.676375 3.789091 4.401946 3.788734 1.792250 0.000000 3.984863 2.706826 5.961543 4.503506 3.962153 2.186434 3.467086 2.702300 2.769310 1.102357 4.766301 5.807900 2.532506 3.789052 3.111443 1.804293 1.791511 0.000000 5.117041 2.511878 2.495889 3.298901 1.025714 3.429511 3.858876 2.080547 4.387732 4.377407 2.061729 4.525342 4.631155 4.295428 5.361678 5.354178 4.278990 4.619049 0.000000 2.322779 6.107571 3.812327 2.101720 4.475459 4.069747 2.545110 4.858240 4.927192 4.715635 3.348415 1.099110 5.961496 4.969987 4.861683 4.651712 4.599353 5.788836 5.351130 0.000000 3.715608 6.047695 2.487125 2.116906 3.967360 4.606633 3.322280 4.832541 5.698782 5.375769 2.603851 1.099749 6.633952 5.622735 5.952911 5.649595 5.041688 6.359336 4.588459 1.815131 0.000000 3.282860 6.094152 3.048919 2.135676 4.181410 4.445028 3.079877 4.866991 5.079963 5.546613 2.917257 1.103135 6.112461 4.739529 5.241853 5.695424 5.569221 6.502702 4.899317 1.796544 1.791771 0.000000 1.2941756 0.9200505 0.6116450 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 4278 NPrTT= 22018 LenC2= 4098 LenP2D= 14579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.61D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.830914935708 -606.451963901857 0.378951033851 -606.965848554724 -0.513884652867 -607.213630839801 -0.247782285077 -607.215488330173 -0.001857490372 -607.216485113805 -0.000996783632 -607.216570637285 -0.000085523480 -607.216611286657 -0.000040649372 -607.216617528707 -0.000006242050 -607.216567799071 0.000049729636 -607.216567752170 0.000000046901 -607.216567949410 -0.000000197240 -607.216567971991 -0.000000022581 -607.216567991198 -0.000000019208 -607.216567992180 -0.000000000982 -607.216567992192 -0.000000000012 -607.216567992213 -0.000000000021 -607.216567992214 0.000000000000 -607.216567992 18 6.049823594529e+02 -2.912470832314e+03 9.538375383784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46786949e-02 3.33583143e-01 -4.30679115e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006005893 0.069816907 -0.011145358 -0.061074658 -0.040122248 -0.005535568 0.057958841 -0.027101686 0.014962201 0.004711961 -0.002998985 -0.000136322 0.002353029 0.013808394 -0.001440290 0.007727875 -0.003839314 0.002020792 0.011026943 -0.066478616 0.011678762 0.061980957 0.025734615 0.007859113 -0.014634647 0.007638091 0.005147608 -0.011272619 0.005113350 -0.012087267 -0.056665128 0.020202584 -0.013912119 0.002989333 0.001713114 -0.002883745 -0.000375882 -0.003285351 -0.001640222 0.003014645 -0.001358867 0.004734043 0.002331594 0.001918470 -0.002029306 0.001549708 0.002521626 0.002119614 0.004440985 -0.002451096 -0.002694030 -0.001171374 -0.002725326 0.002216419 -0.000503251 0.008010218 -0.001280144 -0.004035431 -0.004386149 0.001960234 -0.004267339 -0.001508157 0.001540011 -0.000079650 -0.000221573 0.000545573 0.069816907 0.020945052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -607.203834032018 -606.823485801971 0.380348230047 -607.226485104918 -0.402999302948 -607.227192656982 -0.000707552064 -607.228476525803 -0.001283868821 -607.228490255638 -0.000013729835 -607.228525420705 -0.000035165067 -607.228535739665 -0.000010318959 -607.228535663799 0.000000075866 -607.228535870365 -0.000000206566 -607.228535897080 -0.000000026715 -607.228535920879 -0.000000023799 -607.228535921252 -0.000000000372 -607.228535921373 -0.000000000122 -607.228535921401 -0.000000000028 -607.228535921 15 6.044943293079e+02 -2.901417473872e+03 9.485620074996e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.777759 -18.774552 -18.774107 -14.083459 -14.075170 -10.071741 -10.041899 -10.039557 -9.965491 -9.943256 -9.910697 -9.909751 -1.015828 -0.987184 -0.985143 -0.900577 -0.871191 -0.769396 -0.679301 -0.646237 -0.642984 -0.616503 -0.578974 -0.535472 -0.507361 -0.463065 -0.443389 -0.417867 -0.415320 -0.407102 -0.400297 -0.397526 -0.390672 -0.375381 -0.369441 -0.347060 -0.343808 -0.342779 -0.339030 -0.318153 -0.269152 -0.266750 -0.258580 -0.251578 -0.226836 -0.098029 -0.063030 -0.010228 0.042958 0.068486 0.074330 0.094482 0.103006 0.108436 0.123058 0.125190 0.130501 0.138507 0.141270 0.148225 0.156478 0.165790 0.189133 0.192947 0.199688 0.207792 0.210885 0.214878 0.221129 0.240993 0.272823 0.273889 0.292653 0.294255 0.310410 0.312735 0.322574 0.329347 0.357141 0.367175 0.384686 0.391382 0.402437 0.416411 0.425514 0.459953 0.466182 0.481331 0.499954 0.512817 0.523923 0.570488 0.575582 0.602019 0.611583 0.629770 0.700073 0.720083 0.751273 0.762221 0.776363 0.796920 0.817889 0.834134 0.851664 0.868680 0.883456 0.906225 0.923007 0.933605 0.945073 0.962566 1.046512 1.055702 1.090255 1.104877 1.119051 1.146211 1.148554 1.157602 1.189316 1.231351 1.274200 1.370225 1.400628 1.631619 1.685941 1.726665 22.313034 22.395029 22.476920 22.536339 22.601574 22.609818 22.645375 31.426494 31.458587 41.508293 41.528339 41.554352 29.117352 29.116899 29.116802 22.044934 22.043156 15.958944 15.956235 15.956222 15.957388 15.957140 15.956265 15.956276 2.280343 2.535109 2.582992 2.360274 2.187469 1.523756 1.583324 1.881485 1.344196 1.769315 1.615898 1.459508 1.524176 1.209873 1.595289 1.293069 1.235261 2.398742 1.468494 1.781927 2.248860 1.215877 1.501118 1.364558 1.335126 1.429268 1.390492 1.540752 2.204553 2.364001 2.086563 2.313850 2.484032 2.222856 2.230023 2.296512 1.532462 1.728357 1.521749 1.325515 1.372158 1.903562 1.293465 1.342461 1.677794 1.693315 1.174016 1.359749 1.301904 1.160291 1.353322 1.283441 1.233649 2.125203 1.431598 1.646111 1.808195 1.684632 1.933346 1.540294 1.582222 1.891194 1.572515 0.971348 1.872968 1.622270 2.271017 2.233704 1.710098 1.951664 2.627634 2.037616 3.021895 3.249933 3.026546 3.333524 1.977495 2.073628 1.811268 2.222432 2.213944 2.149512 2.314203 2.353680 2.417425 2.533532 2.650561 2.678441 3.039043 2.549677 2.693908 2.906155 2.483500 3.000137 2.746745 2.733448 2.959630 3.187931 2.956821 2.773602 2.710516 2.605944 2.656911 2.678312 2.659633 2.939053 2.592326 2.703791 2.839350 2.566582 3.198079 3.805851 3.888253 5.140513 5.149983 5.287048 57.398107 57.405303 57.399020 57.392403 57.398014 57.394784 57.391816 80.075144 80.074910 105.845439 105.843346 105.841015 6.044943293079D+02 PT1067.400S Wed Jan 3 14:55:34 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C H H H H H H H H H H -0.188744 -0.180689 -0.200122 -0.212194 -0.405248 0.069325 0.209797 0.155230 -0.727486 -0.726240 0.197897 -0.598313 0.254794 0.225846 0.254614 0.254727 0.226285 0.254569 0.360741 0.265414 0.260258 0.249540 0.00000 -10.07174 -10.04190 -10.03956 -9.96549 -9.94326 -9.91070 -9.90975 -1.01583 -0.98718 -0.98514 -0.90058 -0.87119 -0.76940 -0.67930 -0.64624 -0.64298 -0.61650 -0.57897 -0.53547 -0.50736 -0.46307 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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 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 -18.77776 -18.77455 -18.77411 -14.08346 -14.07517 -10.07174 -10.04190 -10.03956 -9.96549 -9.94326 -9.91070 -9.90975 -1.01583 -0.98718 -0.98514 -0.90058 -0.87119 -0.76940 -0.67930 -0.64624 -0.64298 -0.61650 -0.57897 -0.53547 -0.50736 -0.46307 -0.44339 -0.41787 -0.41532 -0.40710 -0.40030 -0.39753 -0.39067 -0.37538 -0.36944 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13253 0.85914 0.97557 0.86189 1.31171 1.04193 1.01991 0.44326 0.21102 0.36979 1.13254 0.85913 0.97659 0.85874 1.14196 1.20484 1.02525 0.31056 0.33664 0.36922 1.13254 0.85915 0.97700 0.85485 1.09074 1.24782 1.03632 0.27049 0.39029 0.37219 1.15924 0.83099 0.83013 0.70099 0.98208 0.96317 1.13305 0.09571 0.07837 0.41660 1.15918 0.83106 0.83349 0.71710 0.97690 1.00360 1.14460 0.02878 0.22867 0.44848 1.17433 0.81393 0.72555 0.56424 0.86750 0.84522 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0.00000 5.33324268e-02 3.16020505e-01 -6.12231596e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1356 0.8032 -0.1556 0.8293 -75.8138 -79.9236 -68.0232 0.0997 -1.6146 1.5920 -1.2269 -5.3368 6.5637 0.0997 -1.6146 1.5920 -3.6832 -30.9810 21.1697 10.0018 41.4202 0.6124 -2.7149 -0.9849 13.1471 6.9436 -1314.8630 -870.2294 -286.1976 24.8290 -116.3943 -37.3549 39.9837 -94.4415 43.6299 -398.5071 -260.7304 -189.0927 25.8528 -39.3712 -0.7057 0 -607.2285359 9.478E-9 8.7E-5 -0.9121675,-3.9677644,4.8799319,0.0741463,-1.2004197,1.1836245 C01 [X(C7H10N2O3)] 0.0533324 0.3160205 -0.0612232 @ -0.000158968 0.000116472 -0.000059024 -0.000095534 -0.000075575 -0.000076285 0.000145024 0.000109353 -0.000000019 0.000024869 0.000011850 -0.000181928 -0.000037209 0.000157506 -0.000098300 -0.000088220 0.000052604 0.000033145 -0.000021268 -0.000070414 -0.000040467 0.000155064 -0.000004912 0.000213721 -0.000001701 -0.000006080 -0.000043049 0.000007140 0.000000555 -0.000034610 -0.000137843 0.000123401 0.000047150 0.000189981 -0.000248371 0.000006680 0.000007582 -0.000016101 0.000003273 0.000002803 -0.000005940 -0.000001289 0.000010925 -0.000008534 -0.000002483 -0.000002932 0.000000608 0.000005380 0.000003094 -0.000001549 -0.000005646 -0.000006993 -0.000007075 0.000004164 -0.000013535 -0.000038306 0.000003231 -0.000202156 -0.000098566 0.000115127 0.000037798 -0.000006490 0.000074319 0.000182079 0.000015563 0.000036909 160.0865 AuxInfo=1/0/N:9,10,12,8,7,11,6,5,4,2,1,3/E:(1,2)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3C3CCC3CHHHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s6;s3s4s5;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000231279 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:9,10,12,8,7,11,6,5,4,2,1,3/E:(1,2)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3C3CCC3CHHHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s6;s3s4s5;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11345.inp" -scrdir="/scratch/" chk=000231279-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 000231279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000091 0.150196 0.036828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.688703e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.1326683852 140 328 140 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,10,12,8,7,11,6,5,4,2,1,3/E:(1,2)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3C3CCC3CHHHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s6;s3s4s5;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862094 0.000000 4.670736 4.632241 0.000000 2.323679 4.151065 2.347281 0.000000 4.093081 2.310496 2.324127 2.391051 0.000000 2.436427 2.454656 4.230969 2.550257 2.501234 0.000000 1.259557 3.779837 3.654736 1.417455 2.834227 1.540686 0.000000 3.765238 1.258039 3.648659 2.895583 1.403076 1.533254 2.601378 0.000000 2.961207 2.992246 5.302794 3.614923 3.570189 1.561560 2.509672 2.504610 0.000000 2.975482 3.004418 5.278658 3.591364 3.558011 1.562292 2.507667 2.504227 2.547095 0.000000 3.636418 3.643479 1.257147 1.413420 1.408620 2.974281 2.506583 2.528439 4.093077 4.071302 0.000000 2.774247 5.633365 2.777491 1.484685 3.740395 3.911717 2.496439 4.379361 4.827211 4.804161 2.467598 0.000000 3.973429 2.695481 5.984625 4.523032 3.975057 2.186129 3.468558 2.704450 1.102283 2.768068 4.786428 5.827445 0.000000 3.309528 3.326739 5.062358 3.598208 3.550978 2.221316 2.796387 2.789670 1.104854 3.525983 3.967679 4.718854 1.791296 0.000000 2.652663 4.007628 5.984479 4.001300 4.470224 2.185984 2.704976 3.462486 1.102084 2.768789 4.775541 4.995017 1.804576 1.791856 0.000000 2.670827 4.015697 5.965531 3.982675 4.461658 2.186666 2.705234 3.462266 2.766951 1.102178 4.759065 4.975926 3.106420 3.788145 2.530890 0.000000 3.329198 3.348254 5.018783 3.556216 3.531114 2.222355 2.791841 2.790836 3.526079 1.104870 3.928959 4.676375 3.789091 4.401946 3.788733 1.792250 0.000000 3.984863 2.706826 5.961542 4.503505 3.962152 2.186434 3.467086 2.702300 2.769310 1.102357 4.766301 5.807899 2.532507 3.789052 3.111443 1.804292 1.791510 0.000000 5.117041 2.511877 2.495889 3.298901 1.025714 3.429511 3.858876 2.080547 4.387732 4.377406 2.061729 4.525342 4.631155 4.295428 5.361678 5.354178 4.278989 4.619049 0.000000 2.322779 6.107570 3.812327 2.101720 4.475458 4.069747 2.545110 4.858240 4.927192 4.715635 3.348415 1.099109 5.961496 4.969987 4.861683 4.651712 4.599352 5.788836 5.351129 0.000000 3.715608 6.047694 2.487125 2.116906 3.967359 4.606633 3.322279 4.832540 5.698781 5.375768 2.603850 1.099748 6.633952 5.622735 5.952911 5.649594 5.041687 6.359336 4.588459 1.815130 0.000000 3.282859 6.094151 3.048919 2.135676 4.181409 4.445028 3.079877 4.866991 5.079962 5.546612 2.917257 1.103136 6.112461 4.739529 5.241853 5.695423 5.569221 6.502701 4.899317 1.796543 1.791771 0.000000 C7H10N2O3 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 0 160.0865 AuxInfo=1/0/N:9,10,12,8,7,11,6,5,4,2,1,3/E:(1,2)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3C3CCC3CHHHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s6;s3s4s5;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2941759 0.9200507 0.6116451 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= 4278 NPrTT= 22018 LenC2= 4098 LenP2D= 14579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.61D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.823523686628 -606.268920403150 0.554603283478 -606.876858214868 -0.607937811718 -607.227106926606 -0.350248711738 -607.227092177869 0.000014748737 -607.228410085777 -0.001317907908 -607.228484468596 -0.000074382819 -607.228545388399 -0.000060919803 -607.228552502861 -0.000007114461 -607.228511360814 0.000041142047 -607.228510593660 0.000000767154 -607.228511646880 -0.000001053220 -607.228511662131 -0.000000015252 -607.228511685505 -0.000000023374 -607.228511687725 -0.000000002220 -607.228511688094 -0.000000000369 -607.228511688096 -0.000000000002 -607.228511688097 -0.000000000001 -607.228511688 18 6.044945098546e+02 -2.901417880885e+03 9.485621909569e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.09D+02 9.64D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 1.28D+02 2.49D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 3.25D-01 1.12D-01. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 3.32D-04 1.99D-03. 44 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 6.30D-08 2.29D-05. 9 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 7.54D-12 3.75D-07. 1 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 1.27D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.484 4.048 102.877 -0.593 0.422 65.623 229.264 17.521 207.192 -0.709 0.834 100.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT806.300S Wed Jan 3 14:59:18 2018 -18.77776 -18.77455 -18.77410 -14.08346 -14.07518 -10.07175 -10.04189 -10.03954 -9.96548 -9.94325 -9.91069 -9.90974 -1.01583 -0.98718 -0.98514 -0.90058 -0.87119 -0.76939 -0.67930 -0.64623 -0.64298 -0.61650 -0.57897 -0.53547 -0.50736 -0.46307 -0.44339 -0.41787 -0.41532 -0.40710 -0.40029 -0.39752 -0.39067 -0.37538 -0.36944 -0.34706 -0.34381 -0.34278 -0.33903 -0.31815 -0.26916 -0.26675 -0.25858 -0.25158 -0.22684 -0.09803 -0.06303 -0.01023 0.04295 0.06849 0.07434 0.09449 0.10301 0.10844 0.12307 0.12519 0.13050 0.13850 0.14129 0.14823 0.15647 0.16578 0.18914 0.19295 0.19969 0.20780 0.21088 0.21490 0.22112 0.24097 0.27281 0.27388 0.29266 0.29425 0.31037 0.31273 0.32259 0.32938 0.35713 0.36718 0.38469 0.39138 0.40245 0.41645 0.42553 0.45995 0.46619 0.48135 0.49994 0.51284 0.52400 0.57051 0.57562 0.60203 0.61158 0.62978 0.70008 0.72004 0.75125 0.76219 0.77637 0.79694 0.81789 0.83414 0.85168 0.86868 0.88345 0.90623 0.92301 0.93362 0.94509 0.96252 1.04654 1.05571 1.09025 1.10488 1.11905 1.14623 1.14856 1.15761 1.18929 1.23136 1.27420 1.37015 1.40063 1.63162 1.68596 1.72667 22.31303 22.39503 22.47693 22.53634 22.60158 22.60983 22.64538 31.42649 31.45859 41.50829 41.52834 41.55436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C H H H H H H H H H H -0.226763 -0.215482 -0.231364 -0.190331 -0.371817 0.033483 0.220564 0.156269 -0.689863 -0.688658 0.198142 -0.590841 0.251448 0.220784 0.252005 0.251937 0.220979 0.251944 0.367744 0.267695 0.260248 0.251877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.226763 -0.215482 -0.231364 -0.190331 -0.004073 0.033483 0.220564 0.156269 0.034373 0.036203 0.198142 0.188979 0.00000 5.16293267e-02 -3.21065122e-01 2.55888421e-02 1.20483763e+02 4.04766476e+00 1.02876505e+02 -5.92581631e-01 4.22378886e-01 6.56229509e+01 -77.9873 -13.7186 -2.0607 -0.0004 -0.0002 0.0003 4.4274 22.3132 80.9052 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 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 -77.9822 21.5002 80.8922 151.4044 205.9562 223.4664 246.7583 259.8130 280.3021 295.1636 306.7339 340.5495 365.7847 395.0188 432.7012 468.7836 573.4170 670.2301 673.9915 698.7183 713.7863 723.6825 786.4276 825.1442 893.4646 952.0636 962.2297 1017.5995 1051.5285 1112.6873 1128.5155 1156.9573 1179.5432 1212.2072 1268.4672 1320.8211 1357.7003 1369.4548 1376.2622 1394.8538 1426.4616 1460.4450 1467.1341 1468.8703 1476.1702 1489.5355 1490.8444 1591.7753 1647.2661 1658.5504 2996.6408 2997.3506 3018.2454 3095.5530 3099.8005 3115.3063 3119.3522 3123.0699 3151.2559 3515.7351 1.0440 4.7221 4.4540 10.1847 1.5748 2.5208 1.9609 1.0930 3.0010 2.5387 4.2626 3.4584 9.2585 7.3082 8.2749 5.0938 8.1912 4.1799 2.5121 6.5215 9.5954 6.0167 1.7543 2.6925 2.6647 1.5493 2.1556 1.2999 2.5056 3.5457 1.4094 3.3987 2.6658 2.6259 4.0524 3.8833 5.0013 1.1603 1.6671 1.3438 1.2519 1.0517 1.0934 1.0455 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