Gaussian 09 GINC-KIMIK2124 CBGUSER 000047237 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,10,9,8,6,7,4,3,5,12,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s8;s9;s1s2s5;s10s11;s6;s7;s8;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11098.inp" -scrdir="/scratch/" chk=000047237.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 13 12 21 12 4 5 8 6 9 7 12 7 14 15 10 16 11 17 13 18 13 19 20 1.3509 0.9811 1.2202 1.4671 1.3527 1.4432 1.4517 1.3393 1.4525 1.4605 1.3389 1.0776 1.0786 1.34 1.0863 1.4438 1.0898 1.4435 1.0894 1.3396 1.0895 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 10 4 4 11 8 8 13 9 9 13 1 1 2 10 10 11 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 5 8 8 6 9 9 7 12 12 7 14 14 6 15 15 10 16 16 11 17 17 13 18 18 13 19 19 2 5 5 11 20 20 112.0461 104.8778 128.7231 126.399 108.5455 128.1503 123.3042 110.5724 127.7779 121.6496 106.7434 126.3582 126.8977 109.2608 125.4164 125.3201 126.896 117.2264 115.8718 127.981 118.5278 113.4912 129.2837 117.0391 113.6765 129.3722 113.6529 116.9749 125.5381 109.7689 124.6929 129.5934 113.5328 116.8737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 12 12 3 3 7 7 4 4 14 14 3 3 16 16 4 4 17 17 8 8 18 18 9 9 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 2 5 6 9 6 9 7 12 7 12 10 16 10 16 7 14 7 14 11 17 11 17 6 15 6 15 1 2 1 2 5 15 5 15 13 18 13 18 13 19 13 19 11 20 11 20 10 20 10 20 -0.0026 179.9803 0.0313 -179.9247 -179.9075 0.1366 -0.0199 -179.9763 179.9208 -0.0357 -0.1354 178.9455 179.9381 -0.981 -0.0314 -179.7429 179.9272 0.2157 0.0313 179.9755 -179.9187 0.0255 0.0008 179.4258 179.9603 -0.6147 149.9659 -30.051 -29.9862 149.9969 0.0191 -179.4066 179.7285 0.3029 -0.0441 179.6307 -179.1358 0.539 -0.1028 179.8961 179.9506 -0.0505 0.1454 -179.9057 -179.5383 0.4106 -0.0278 -179.9753 179.9734 0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4209 LenP2D= 15068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.92D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00784 0.01540 0.01684 0.01798 0.01856 0.01947 0.02049 0.02129 0.02195 0.02197 0.02206 0.02244 0.02289 0.02362 0.02495 0.02663 0.03841 0.06057 0.13749 0.15764 0.15973 0.16000 0.16000 0.16001 0.16020 0.16421 0.21940 0.22014 0.22273 0.22864 0.23174 0.24632 0.24908 0.25276 0.26567 0.29619 0.33131 0.34843 0.34853 0.34869 0.34901 0.35199 0.36090 0.36183 0.36296 0.37642 0.37993 0.38785 0.38961 0.50568 0.51563 0.53315 0.54877 0.55271 0.56531 0.57370 0.92717 RFO step: Lambda=-1.13656805D-07. 1 2 0.00069075 0.00000041 0.00000074 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.67116 1.87961 2.38889 2.83227 2.71675 2.66290 2.70374 2.66535 2.70997 2.75616 2.66664 2.06209 2.06121 2.67679 2.07524 2.67002 2.07824 2.67246 2.07505 2.67779 2.07475 2.07712 1.88157 1.85471 2.22880 2.19968 1.87132 2.23060 2.18126 1.88970 2.20233 2.19115 1.89603 2.18221 2.20494 1.91300 2.15967 2.21052 2.24077 2.00423 2.03819 2.24995 2.01237 2.02087 2.25539 2.01278 2.01502 2.24374 2.02138 2.01807 2.09871 1.95595 2.22853 2.25872 2.01303 2.01143 -0.00052 3.14079 -0.00086 3.14158 3.14051 -0.00024 0.00057 3.14155 -3.14080 0.00018 0.00056 -3.14124 -3.14131 0.00008 0.00083 -3.14066 -3.14158 0.00011 -0.00005 3.14123 -3.14065 0.00062 -0.00007 3.14116 -3.14106 0.00017 3.14019 -0.00171 -0.00211 3.13917 -0.00049 3.14148 3.14100 -0.00022 -0.00041 3.14102 3.14140 -0.00036 -0.00008 3.14151 -3.14135 0.00024 -0.00008 -3.14155 -3.14151 0.00021 0.00029 -3.14143 -3.14130 0.00017 0.00001 -0.00004 0.00010 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00006 -0.00005 -0.00008 0.00008 -0.00006 -0.00005 0.00006 -0.00007 -0.00005 0.00001 -0.00005 -0.00003 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00002 -0.00014 -0.00005 0.00011 -0.00006 0.00008 -0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00013 -0.00008 0.00002 0.00006 -0.00008 -0.00004 0.00012 -0.00008 -0.00003 -0.00001 0.00004 -0.00001 -0.00009 0.00009 0.00003 0.00007 -0.00011 0.00008 -0.00001 -0.00006 -0.00002 0.00009 -0.00007 0.00027 0.00041 0.00074 0.00041 0.00033 -0.00001 -0.00035 -0.00026 0.00005 0.00015 0.00003 0.00015 -0.00046 -0.00035 -0.00086 -0.00042 -0.00054 -0.00009 0.00001 0.00022 -0.00038 -0.00017 -0.00017 0.00024 -0.00027 0.00015 0.00083 0.00098 0.00094 0.00109 0.00066 0.00023 0.00021 -0.00022 -0.00003 0.00016 -0.00014 0.00004 -0.00004 0.00004 -0.00025 -0.00017 -0.00002 -0.00001 -0.00021 -0.00019 0.00006 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00011 0.00014 -0.00011 0.00007 0.00005 -0.00005 0.00008 -0.00022 -0.00004 0.00004 0.00000 -0.00005 0.00008 0.00006 0.00002 0.00008 0.00000 -0.00008 0.00001 0.00003 -0.00024 0.00000 -0.00012 0.00012 -0.00008 0.00002 0.00006 0.00006 -0.00003 -0.00003 0.00008 -0.00020 0.00012 -0.00007 -0.00012 0.00019 0.00005 -0.00025 0.00020 0.00009 -0.00008 -0.00001 0.00003 0.00003 -0.00007 -0.00008 -0.00004 0.00011 0.00006 -0.00011 0.00005 0.00001 -0.00007 0.00005 -0.00013 -0.00014 0.00008 -0.00002 0.00018 0.00008 -0.00010 -0.00010 -0.00020 -0.00020 -0.00028 0.00003 -0.00016 0.00015 -0.00003 -0.00025 0.00007 -0.00015 0.00012 0.00015 0.00000 0.00003 0.00009 -0.00014 0.00009 -0.00014 0.00049 0.00048 0.00049 0.00048 -0.00003 0.00020 0.00019 0.00043 0.00021 0.00032 -0.00010 0.00001 -0.00007 -0.00001 -0.00010 -0.00004 0.00002 0.00003 -0.00009 -0.00009 -0.00008 -0.00008 -0.00014 -0.00015 0.00003 -0.00007 0.00007 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00027 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00007 0.00001 0.00008 -0.00001 -0.00002 -0.00001 0.00000 -0.00039 -0.00005 -0.00001 0.00006 0.00000 -0.00003 0.00003 0.00007 -0.00006 -0.00001 0.00003 -0.00007 0.00004 -0.00005 -0.00006 0.00010 0.00001 -0.00013 0.00012 0.00006 -0.00009 0.00003 0.00003 -0.00005 0.00003 -0.00004 0.00004 0.00001 0.00014 -0.00013 -0.00001 -0.00001 0.00002 -0.00001 0.00015 0.00027 0.00082 0.00038 0.00051 0.00007 -0.00045 -0.00036 -0.00014 -0.00005 -0.00025 0.00018 -0.00062 -0.00020 -0.00089 -0.00067 -0.00047 -0.00025 0.00013 0.00037 -0.00038 -0.00014 -0.00009 0.00010 -0.00018 0.00000 0.00132 0.00146 0.00144 0.00157 0.00062 0.00043 0.00040 0.00021 0.00018 0.00048 -0.00025 0.00005 -0.00012 0.00003 -0.00036 -0.00021 0.00000 0.00002 -0.00030 -0.00028 -0.00002 -0.00004 -0.00016 -0.00019 2.67118 1.87955 2.38896 2.83234 2.71672 2.66291 2.70374 2.66536 2.70998 2.75589 2.66662 2.06208 2.06118 2.67678 2.07528 2.67009 2.07824 2.67255 2.07504 2.67777 2.07474 2.07712 1.88118 1.85466 2.22878 2.19974 1.87132 2.23057 2.18129 1.88977 2.20227 2.19115 1.89606 2.18214 2.20498 1.91296 2.15961 2.21062 2.24078 2.00410 2.03831 2.25001 2.01228 2.02090 2.25541 2.01273 2.01504 2.24370 2.02141 2.01807 2.09885 1.95583 2.22851 2.25871 2.01306 2.01142 -0.00037 3.14106 -0.00004 -3.14122 3.14101 -0.00017 0.00012 3.14120 -3.14095 0.00014 0.00031 -3.14107 3.14126 -0.00012 -0.00006 -3.14133 3.14114 -0.00013 0.00008 -3.14159 -3.14103 0.00048 -0.00016 3.14126 -3.14124 0.00018 3.14152 -0.00025 -0.00067 3.14074 0.00014 -3.14128 3.14140 -0.00001 -0.00022 3.14151 3.14115 -0.00030 -0.00019 3.14154 3.14148 0.00003 -0.00008 -3.14153 3.14137 -0.00007 0.00027 -3.14147 -3.14146 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000022 0.003623 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.836476e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 13 12 21 12 4 5 8 6 9 7 12 7 14 15 10 16 11 17 13 18 13 19 20 1.4135 0.9946 1.2641 1.4988 1.4376 1.4091 1.4308 1.4104 1.4341 1.4585 1.4111 1.0912 1.0907 1.4165 1.0982 1.4129 1.0998 1.4142 1.0981 1.417 1.0979 1.0992 -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 = -0.0001|-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 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 12 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 10 4 4 11 8 8 13 9 9 13 1 1 2 10 10 11 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 5 8 8 6 9 9 7 12 12 7 14 14 6 15 15 10 16 16 11 17 17 13 18 18 13 19 19 2 5 5 11 20 20 107.8058 106.2673 127.7006 126.0321 107.219 127.804 124.977 108.272 126.1841 125.5439 108.6346 125.0316 126.3338 109.6071 123.7397 126.6532 128.3865 114.8337 116.7799 128.9125 115.3001 115.7874 129.2241 115.324 115.4519 128.557 115.8163 115.6266 120.247 112.0678 127.6852 129.4153 115.3383 115.2464 -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 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 21 21 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 12 12 3 3 7 7 4 4 14 14 3 3 16 16 4 4 17 17 8 8 18 18 9 9 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 2 5 6 9 6 9 7 12 7 12 10 16 10 16 7 14 7 14 11 17 11 17 6 15 6 15 1 2 1 2 5 15 5 15 13 18 13 18 13 19 13 19 11 20 11 20 10 20 10 -0.0297 179.954 -0.0492 -180.0007 179.9378 -0.0137 0.0326 179.9978 -179.9547 0.0106 0.032 -179.98 180.0165 0.0045 0.0475 -179.9468 180.0007 0.0065 -0.0027 -180.021 -179.9462 0.0356 -0.004 179.9754 -179.9696 0.0099 179.9197 -0.0981 -0.1208 179.8614 -0.028 -180.0067 179.9662 -0.0125 -0.0234 179.9673 179.9888 -0.0205 -0.0044 179.9953 180.0139 0.0136 -0.0046 -179.9974 180.0047 0.0119 0.0166 -179.9906 -179.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,11,10,9,8,6,7,4,3,5,12,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s8;s9;s1s2s5;s10s11;s6;s7;s8;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286921 0.000000 3.557230 3.032297 0.000000 4.444183 4.379879 1.467127 0.000000 2.300577 2.377035 1.352729 2.236398 0.000000 4.040373 4.626840 2.369558 1.451724 2.277229 0.000000 2.757205 3.632307 2.306653 2.240589 1.452542 1.338949 0.000000 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 1.13229 0.85943 0.95155 0.87096 1.02557 1.21624 1.23881 0.21328 0.42898 0.47078 1.13245 0.85924 0.96919 0.85131 1.28476 1.06891 1.05517 0.44661 0.21989 0.36010 1.17429 0.81369 0.75569 0.43902 0.93779 0.91440 0.78514 -0.07245 -0.13558 0.19945 1.17436 0.81370 0.76622 0.37274 0.95480 0.90604 0.76001 -0.14528 -0.28508 0.20331 1.17421 0.81385 0.74804 0.43142 0.92173 0.90236 0.84386 -0.08878 -0.04082 0.25018 1.17429 0.81405 0.74853 0.51516 0.92328 0.93597 0.80026 0.11656 0.18037 0.26065 1.17439 0.81395 0.75942 0.53395 0.97095 0.91303 0.73818 0.12515 0.08392 0.22182 1.17438 0.81388 0.76188 0.52628 0.96791 0.93825 0.71902 0.12130 0.12100 0.20898 1.17439 0.81387 0.75854 0.58174 0.95567 0.94663 0.71839 0.03962 0.23408 0.22450 1.17436 0.81404 0.75434 0.51112 0.92970 0.94126 0.76376 -0.07206 0.14063 0.24612 1.17436 0.81404 0.75541 0.49528 0.93550 0.93465 0.76475 0.13049 -0.02786 0.24082 1.17449 0.81381 0.80401 0.18786 0.87015 0.87286 0.76164 0.14492 0.13708 0.14473 1.17441 0.81401 0.76119 0.50879 0.93624 0.94631 0.73235 0.09767 -0.00448 0.22171 0.51877 0.21985 0.51884 0.21121 0.51469 0.20696 0.52089 0.23909 0.52040 0.26486 0.52055 0.26571 0.52058 0.26603 0.47953 0.14357 -1.9839 -1.0890 0.7870 2.3961 -57.3318 -69.7259 -79.3487 -2.3533 2.2407 3.7424 11.4704 -0.9238 -10.5466 -2.3533 2.2407 3.7424 26.7839 -13.8776 -1.2305 -22.5225 2.1909 10.3769 6.7940 1.8386 3.9228 8.5088 -1587.2775 -814.2642 -105.3675 36.3198 42.6208 -38.4291 11.2925 -1.4596 -4.2692 -479.8340 -386.7076 -182.6433 31.0841 8.3980 7.6249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,11,10,9,8,6,7,4,3,5,12,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s8;s9;s1s2s5;s10s11;s6;s7;s8;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322995 0.000000 3.762777 3.084204 0.000000 4.677758 4.502857 1.498775 0.000000 2.382087 2.445308 1.437641 2.349528 0.000000 4.213642 4.766591 2.358598 1.430760 2.325065 0.000000 2.826840 3.753796 2.327252 2.308378 1.434056 1.411126 0.000000 4.508928 3.045647 1.409148 2.610584 2.536903 3.729505 3.692445 0.000000 6.078896 5.695899 2.612892 1.410443 3.724707 2.519932 3.667614 3.225067 0.000000 5.925031 4.358400 2.543840 3.206186 3.871782 4.565442 4.860055 1.416498 3.195642 0.000000 6.952708 6.117541 3.217751 2.547392 4.575394 3.857908 4.849257 3.209660 1.412914 2.559830 0.000000 1.413515 1.264147 2.582603 3.772762 1.458495 3.731345 2.572059 3.127853 5.105420 4.542976 5.796739 0.000000 6.887203 5.602642 3.185821 3.182101 4.622508 4.610753 5.287703 2.557332 2.549535 1.414207 1.417027 5.578751 0.000000 5.045019 5.824137 3.414717 2.242817 3.379146 1.091211 2.237563 4.747778 2.877645 5.448457 4.290318 4.738475 5.277195 0.000000 2.590388 4.163858 3.371349 3.365134 2.232443 2.240242 1.090744 4.689329 4.680177 5.914836 5.912493 2.901255 6.378300 2.708800 0.000000 4.161176 2.260796 2.119319 3.539791 2.721106 4.456752 4.090767 1.098169 4.302586 2.148068 4.288419 2.751885 3.490097 5.527752 4.952172 0.000000 6.712927 6.612638 3.546947 2.127111 4.453608 2.706477 4.060635 4.305356 1.099756 4.274407 2.134889 5.893594 3.478682 2.620299 4.945173 5.369335 0.000000 6.489890 4.623843 3.467292 4.287193 4.666240 5.618053 5.791549 2.131395 4.270254 1.098072 3.480411 5.077341 2.130838 6.529610 6.811485 2.381010 5.333907 0.000000 8.008491 7.214878 4.298949 3.473074 5.626609 4.650519 5.775186 4.284087 2.133737 3.481342 1.097910 6.881239 2.135211 4.882890 6.806714 5.348369 2.369471 4.262360 0.000000 7.916971 6.483931 4.261589 4.258626 5.693291 5.680937 6.386857 3.478724 3.472682 2.130406 2.131842 6.577393 1.099164 6.292496 7.477463 4.275636 4.264146 2.356508 2.360689 0.000000 0.994649 2.358920 4.518102 5.568401 3.227519 5.192123 3.815740 5.053020 6.952186 6.457479 7.735397 1.961430 7.536579 6.038742 3.558701 4.509541 7.640165 6.888790 8.811124 8.522671 0.000000 1.5997893 0.5864553 0.4291400 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= 144 145 145 145 145 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 4465 NPrTT= 23302 LenC2= 4193 LenP2D= 14951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.20D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -573.404195784335 -573.479987189721 -0.075791405387 -573.541037991949 -0.061050802227 -573.000011139360 0.541026852589 -573.580344239648 -0.580333100289 -573.626557249239 -0.046213009591 -573.633000863041 -0.006443613803 -573.633292794739 -0.000291931698 -573.633518755733 -0.000225960993 -573.633538093978 -0.000019338245 -573.633526126550 0.000011967428 -573.633525988479 0.000000138072 -573.633526390562 -0.000000402083 -573.633526438643 -0.000000048081 -573.633526485990 -0.000000047348 -573.633526486952 -0.000000000962 -573.633526487150 -0.000000000198 -573.633526487154 -0.000000000004 -573.633526487163 -0.000000000009 -573.633526487 19 5.719878486400e+02 -2.771344927373e+03 9.093635516611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.80544658e-01 -4.28448718e-01 3.09647738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.030390418 -0.019498521 0.016024522 0.011995964 0.058825387 -0.016627141 -0.032719813 0.029864546 -0.002473329 0.019737050 -0.015132448 -0.000433915 0.059175619 -0.015898595 -0.000653512 -0.041724851 -0.006973277 -0.000079287 0.041020736 0.016115341 0.002269105 0.043326049 -0.027717993 0.000637047 -0.056803068 0.005718343 0.001457482 -0.055787160 0.010264087 0.001819560 -0.001673298 -0.058410530 -0.002541921 -0.039875319 -0.033134869 0.001813497 0.011870153 0.055451644 0.001688429 -0.005358392 -0.007801931 -0.000698021 0.009735092 -0.000267177 0.000519927 0.009303939 0.000898492 -0.001935623 0.000584957 -0.006845766 -0.000359339 -0.000580054 0.006162384 0.000125966 -0.006287627 -0.001345704 0.000122020 -0.006102302 0.002693737 0.000223940 0.009771905 0.007032850 -0.000899407 0.059175619 0.023426160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.666799245752 -573.666821804156 -0.000022558404 -573.666821216627 0.000000587528 -573.666821968360 -0.000000751732 -573.666821995581 -0.000000027221 -573.666822005065 -0.000000009484 -573.666822005847 -0.000000000782 -573.666822005894 -0.000000000046 -573.666822005907 -0.000000000013 -573.666822006 9 5.708633108825e+02 -2.741469727140e+03 8.950700113127e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.794918 -18.750102 -10.025011 -9.939048 -9.937719 -9.933841 -9.933385 -9.932130 -9.929720 -9.929345 -9.915740 -9.914117 -9.904474 -0.998128 -0.916666 -0.812450 -0.762276 -0.727854 -0.686235 -0.666928 -0.611210 -0.593970 -0.547665 -0.513217 -0.502516 -0.471323 -0.462664 -0.424886 -0.412550 -0.402801 -0.387572 -0.386359 -0.362768 -0.360541 -0.353546 -0.344845 -0.326698 -0.324195 -0.307860 -0.307472 -0.282789 -0.259934 -0.228024 -0.220921 -0.193870 -0.114158 -0.096110 -0.035419 0.042751 0.051801 0.061297 0.074079 0.097640 0.104841 0.115798 0.125207 0.136457 0.150330 0.152503 0.165375 0.173606 0.188381 0.202636 0.213583 0.228036 0.233280 0.243251 0.257014 0.268755 0.274333 0.294285 0.295633 0.306671 0.328987 0.330646 0.335196 0.341451 0.347222 0.354502 0.361995 0.368821 0.374921 0.377407 0.378393 0.395960 0.404388 0.408057 0.416262 0.435438 0.456065 0.466858 0.477546 0.483289 0.513361 0.514197 0.528408 0.550075 0.572776 0.603732 0.607703 0.629187 0.640540 0.664899 0.671302 0.691857 0.723192 0.760768 0.767645 0.799893 0.803298 0.822430 0.834767 0.890081 0.915519 0.937408 0.940306 0.969136 0.979938 0.990395 1.030999 1.050928 1.095659 1.112696 1.127619 1.171988 1.195645 1.230417 1.266210 1.363959 1.396214 1.473010 1.609889 1.740796 22.232995 22.460604 22.515664 22.538556 22.560583 22.613465 22.630629 22.675203 22.736647 22.741103 22.773346 41.473448 41.560313 29.116450 29.117421 15.956897 15.954385 15.955876 15.953343 15.953593 15.955640 15.954199 15.955310 15.954747 15.952854 15.954448 2.495905 2.842589 1.495948 1.525499 1.605934 1.631333 1.649763 1.603909 1.633263 1.697062 1.357384 1.407857 1.543939 1.262162 1.332356 1.189279 2.293969 1.354893 1.496645 1.408407 1.569891 1.133520 1.467685 1.415145 2.217245 1.462390 1.075667 1.139027 2.357973 1.208067 2.465370 1.356417 1.366479 1.586011 1.873211 1.729221 1.582024 1.612947 1.151173 1.907240 1.227378 1.210256 1.243360 1.206416 1.465180 2.323977 1.689019 1.384476 1.491856 1.234134 0.906138 1.189550 1.584264 1.230572 1.641979 1.262566 1.251032 1.365691 2.115743 1.599179 2.147963 1.371609 1.963955 1.401292 2.066107 1.737868 1.653026 2.001891 1.896827 1.458547 1.993868 1.504347 1.838672 1.910020 1.496093 1.988699 2.324261 1.513858 1.539369 2.087186 1.526114 2.720489 2.340266 2.402245 2.023372 2.734514 3.237369 2.884765 2.678182 2.683878 1.718657 2.177398 2.279174 2.550544 2.171430 2.630597 2.512188 2.841129 2.704739 2.889880 2.993490 3.022865 2.919849 2.964268 2.855167 2.882114 2.918513 2.970578 2.786628 2.716947 2.760918 2.752016 2.693113 2.971703 2.739610 2.865669 2.857082 2.896025 4.777975 5.196339 57.415548 57.407576 57.405003 57.403473 57.405853 57.403514 57.400071 57.399191 57.386212 57.382979 57.391615 105.853446 105.841162 5.708633108825D+02 PT813.600S 2017-05-13T05:54:18.000+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 O O C C C C C C C C C C C H H H H H H H H -0.407874 -0.247631 0.188570 0.479186 0.043963 -0.469126 -0.334760 -0.352881 -0.447435 -0.203270 -0.217458 0.088459 -0.188211 0.261373 0.269951 0.278354 0.240021 0.214741 0.213743 0.213386 0.376897 0.00000 -9.93384 -9.93338 -9.93213 -9.92972 -9.92934 -9.91574 -9.91412 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1.74080 22.23299 22.46060 22.51566 22.53856 22.56058 22.61346 22.63063 22.67520 22.73665 22.74110 22.77335 41.47345 41.56031 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 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 -18.79492 -18.75010 -10.02501 -9.93905 -9.93772 -9.93384 -9.93338 -9.93213 -9.92972 -9.92934 -9.91574 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 1.13237 0.85938 0.95256 0.89422 0.98507 1.18152 1.27536 0.22128 0.41522 0.52554 1.13252 0.85919 0.97137 0.86461 1.29764 1.03773 1.04257 0.46947 0.21521 0.39737 1.17440 0.81370 0.75739 0.47923 0.90986 0.91518 0.75981 -0.09362 -0.14978 0.20840 1.17442 0.81381 0.76175 0.42571 0.92785 0.90232 0.75519 -0.14203 -0.27134 0.21124 1.17425 0.81395 0.74524 0.43987 0.89246 0.90116 0.84590 -0.08407 -0.06840 0.26399 1.17434 0.81411 0.74639 0.55747 0.90001 0.93236 0.79381 0.12530 0.17125 0.26942 1.17447 0.81398 0.75981 0.57495 0.95366 0.91380 0.71299 0.12730 0.09410 0.22259 1.17443 0.81390 0.76091 0.58370 0.94993 0.95109 0.69287 0.11744 0.10630 0.21129 1.17444 0.81393 0.75977 0.56757 0.93128 0.94731 0.71498 0.05533 0.20669 0.23002 1.17441 0.81408 0.75571 0.52661 0.91156 0.94126 0.74944 -0.05648 0.13193 0.24728 1.17441 0.81410 0.75540 0.52237 0.93720 0.91173 0.75559 0.11968 -0.01578 0.24836 1.17463 0.81382 0.80090 0.25010 0.84125 0.86720 0.73616 0.11574 0.11876 0.17975 1.17447 0.81406 0.76184 0.53408 0.93897 0.92361 0.71995 0.07843 -0.00195 0.22881 0.51328 0.23266 0.51154 0.21467 0.50546 0.20170 0.51539 0.24963 0.51529 0.26974 0.51570 0.27092 0.51582 0.27278 0.47437 0.14831 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C H H H H H H H H -0.442512 -0.287678 0.225426 0.441090 0.075657 -0.484461 -0.347647 -0.361864 -0.401330 -0.195799 -0.223065 0.101701 -0.172267 0.254058 0.273792 0.292846 0.234973 0.214972 0.213381 0.211401 0.377326 0.00000 -1.20158382e+00 -4.52872234e-01 -3.80862294e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0541 -1.1511 -0.0968 3.2653 -59.4721 -70.3250 -79.3892 -2.5070 0.1333 0.2732 10.2567 -0.5962 -9.6604 -2.5070 0.1333 0.2732 7.2055 -17.4175 -8.1045 -26.1172 7.0786 -2.1002 7.9095 2.7654 -3.9306 -1.2765 -1733.5534 -846.3266 -87.4340 54.4349 -6.3498 -55.3728 -12.6848 -18.3161 -16.9476 -507.4565 -412.0296 -183.7641 -2.4997 -9.0993 6.0809 0 -573.666822 7.571E-9 3.54E-5 7.6255724,-0.443274,-7.1822984,-1.8638581,0.0991094,0.2030837 C01 [X(C11H8O2)] -1.2015838 -0.4528722 -0.0380862 @ 0.000035970 -0.000059708 -0.000006752 -0.000026283 0.000093316 0.000023708 0.000069608 0.000059768 0.000051868 -0.000012661 -0.000052997 -0.000097281 0.000047595 0.000039428 -0.000000123 0.000036308 0.000019988 0.000056008 -0.000008702 -0.000044997 -0.000021220 -0.000049809 0.000009347 0.000037635 0.000019053 0.000015751 -0.000023733 0.000034226 0.000005890 0.000012084 -0.000039552 0.000023123 -0.000005801 -0.000053129 -0.000097067 -0.000031012 -0.000025641 -0.000029212 0.000001277 -0.000012967 0.000004830 0.000019425 -0.000002308 0.000020090 -0.000004622 0.000026168 -0.000002060 -0.000011672 0.000009077 -0.000006756 0.000012191 0.000010042 -0.000004127 -0.000015163 0.000003447 0.000005603 0.000005325 -0.000001790 -0.000000552 -0.000001746 -0.000058650 0.000000342 -0.000000396 164.11649999999997 AuxInfo=1/0/N:13,11,10,9,8,6,7,4,3,5,12,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s8;s9;s1s2s5;s10s11;s6;s7;s8;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000047237 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,10,9,8,6,7,4,3,5,12,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s8;s9;s1s2s5;s10s11;s6;s7;s8;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11989.inp" -scrdir="/scratch/" chk=000047237-Freq.chk nprocshared=8 mem=31GB #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 000047237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000104 0.000040 0.003971 0.000934 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.894066e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.8696011150 146 344 146 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,11,10,9,8,6,7,4,3,5,12,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s8;s9;s1s2s5;s10s11;s6;s7;s8;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322995 0.000000 3.762777 3.084203 0.000000 4.677757 4.502857 1.498775 0.000000 2.382087 2.445307 1.437641 2.349528 0.000000 4.213641 4.766590 2.358598 1.430759 2.325065 0.000000 2.826839 3.753796 2.327253 2.308378 1.434056 1.411126 0.000000 4.508928 3.045648 1.409148 2.610583 2.536903 3.729504 3.692445 0.000000 6.078895 5.695899 2.612892 1.410443 3.724707 2.519931 3.667614 3.225066 0.000000 5.925030 4.358400 2.543840 3.206186 3.871782 4.565441 4.860055 1.416498 3.195642 0.000000 6.952708 6.117542 3.217752 2.547393 4.575395 3.857909 4.849258 3.209660 1.412914 2.559831 0.000000 1.413515 1.264147 2.582603 3.772761 1.458495 3.731344 2.572059 3.127853 5.105419 4.542975 5.796740 0.000000 6.887203 5.602642 3.185822 3.182102 4.622508 4.610754 5.287703 2.557331 2.549535 1.414208 1.417027 5.578751 0.000000 5.045018 5.824137 3.414717 2.242817 3.379146 1.091211 2.237563 4.747777 2.877645 5.448457 4.290318 4.738474 5.277195 0.000000 2.590387 4.163858 3.371349 3.365133 2.232443 2.240242 1.090743 4.689328 4.680177 5.914835 5.912493 2.901254 6.378300 2.708800 0.000000 4.161176 2.260797 2.119319 3.539791 2.721106 4.456752 4.090767 1.098169 4.302585 2.148067 4.288420 2.751886 3.490096 5.527752 4.952172 0.000000 6.712926 6.612637 3.546948 2.127111 4.453608 2.706477 4.060635 4.305355 1.099756 4.274407 2.134889 5.893593 3.478683 2.620299 4.945172 5.369334 0.000000 6.489890 4.623843 3.467292 4.287194 4.666240 5.618053 5.791550 2.131396 4.270254 1.098072 3.480411 5.077341 2.130838 6.529610 6.811485 2.381009 5.333907 0.000000 8.008491 7.214878 4.298950 3.473075 5.626609 4.650520 5.775187 4.284087 2.133738 3.481343 1.097910 6.881239 2.135211 4.882891 6.806714 5.348369 2.369472 4.262360 0.000000 7.916970 6.483931 4.261589 4.258626 5.693291 5.680936 6.386857 3.478723 3.472682 2.130406 2.131842 6.577393 1.099163 6.292496 7.477462 4.275635 4.264146 2.356508 2.360689 0.000000 0.994650 2.358920 4.518102 5.568400 3.227519 5.192123 3.815740 5.053020 6.952186 6.457479 7.735397 1.961430 7.536580 6.038742 3.558701 4.509542 7.640165 6.888790 8.811125 8.522671 0.000000 C11H8O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,10,9,8,6,7,4,3,5,12,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s8;s9;s1s2s5;s10s11;s6;s7;s8;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5997894 0.5864553 0.4291401 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= 4465 NPrTT= 23302 LenC2= 4193 LenP2D= 14951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.20D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -573.459815023682 -573.524243421649 -0.064428397967 -573.563222219697 -0.038978798048 -573.235670038327 0.327552181370 -573.640590819289 -0.404920780962 -573.662294244035 -0.021703424746 -573.665969898094 -0.003675654059 -573.666798636993 -0.000828738899 -573.666821228675 -0.000022591682 -573.666827952696 -0.000006724021 -573.666822409906 0.000005542789 -573.666822407213 0.000000002693 -573.666822597868 -0.000000190655 -573.666822667681 -0.000000069813 -573.666822699645 -0.000000031964 -573.666822700341 -0.000000000696 -573.666822700668 -0.000000000327 -573.666822700698 -0.000000000030 -573.666822700699 -0.000000000002 -573.666822701 19 5.708633217242e+02 -2.741469795509e+03 8.950700499696e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 4160749568 MDV= 4103082199 LenX= 4103082199 LenY= 4103060442 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.89D-15 1.52D-09 XBig12= 1.09D+03 2.42D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.89D-15 1.52D-09 XBig12= 2.28D+02 3.77D+00. 63 vectors produced by pass 2 Test12= 6.89D-15 1.52D-09 XBig12= 1.68D+00 1.75D-01. 63 vectors produced by pass 3 Test12= 6.89D-15 1.52D-09 XBig12= 1.20D-03 4.49D-03. 52 vectors produced by pass 4 Test12= 6.89D-15 1.52D-09 XBig12= 2.01D-07 4.78D-05. 12 vectors produced by pass 5 Test12= 6.89D-15 1.52D-09 XBig12= 1.69D-11 5.35D-07. 2 vectors produced by pass 6 Test12= 6.89D-15 1.52D-09 XBig12= 2.85D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.233 14.409 151.185 0.010 0.003 47.798 559.470 79.883 394.024 0.040 -0.023 69.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT571.500S 2017-05-13T05:55:49.000+02:00 -18.79492 -18.75010 -10.02501 -9.93905 -9.93772 -9.93384 -9.93338 -9.93213 -9.92972 -9.92934 -9.91574 -9.91412 -9.90447 -0.99813 -0.91667 -0.81245 -0.76228 -0.72785 -0.68623 -0.66693 -0.61121 -0.59397 -0.54766 -0.51322 -0.50252 -0.47132 -0.46266 -0.42488 -0.41255 -0.40280 -0.38757 -0.38636 -0.36277 -0.36054 -0.35354 -0.34485 -0.32670 -0.32419 -0.30786 -0.30747 -0.28279 -0.25993 -0.22802 -0.22092 -0.19387 -0.11416 -0.09611 -0.03542 0.04275 0.05180 0.06130 0.07408 0.09764 0.10484 0.11580 0.12521 0.13646 0.15033 0.15250 0.16537 0.17361 0.18838 0.20263 0.21359 0.22804 0.23328 0.24327 0.25701 0.26875 0.27434 0.29429 0.29563 0.30667 0.32899 0.33064 0.33519 0.34145 0.34723 0.35451 0.36199 0.36882 0.37492 0.37741 0.37840 0.39596 0.40439 0.40806 0.41626 0.43545 0.45606 0.46686 0.47754 0.48329 0.51335 0.51420 0.52841 0.55008 0.57277 0.60373 0.60771 0.62918 0.64054 0.66490 0.67131 0.69185 0.72319 0.76077 0.76763 0.79990 0.80329 0.82243 0.83477 0.89008 0.91552 0.93741 0.94032 0.96914 0.97994 0.99040 1.03100 1.05092 1.09566 1.11270 1.12761 1.17199 1.19564 1.23041 1.26621 1.36396 1.39621 1.47301 1.60988 1.74079 22.23300 22.46061 22.51566 22.53856 22.56058 22.61347 22.63063 22.67520 22.73665 22.74110 22.77335 41.47345 41.56031 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 O O C C C C C C C C C C C H H H H H H H H -0.442510 -0.287677 0.225416 0.441113 0.075653 -0.484476 -0.347648 -0.361874 -0.401335 -0.195788 -0.223060 0.101699 -0.172260 0.254062 0.273799 0.292851 0.234971 0.214968 0.213376 0.211395 0.377325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.065185 -0.287677 0.225416 0.441113 0.075653 -0.230414 -0.073849 -0.069023 -0.166363 0.019180 -0.009684 0.101699 0.039135 0.00000 -1.21046015e+00 4.30295144e-01 2.06074969e-04 2.18233404e+02 1.44090476e+01 1.51184930e+02 1.00978752e-02 3.03258026e-03 4.77979332e+01 -5.7512 -0.0005 -0.0003 0.0006 4.7935 7.5940 70.5035 93.4503 158.0205 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 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 70.4967 93.4491 158.0200 173.9969 220.6411 296.4786 325.4131 375.4941 399.5737 424.6024 478.4078 542.1831 543.0592 589.2188 612.4288 638.4369 684.1942 707.6931 741.6350 766.7405 779.6184 813.4938 869.2469 888.3158 921.4984 944.4788 945.8326 978.6010 1008.4114 1028.4155 1039.9395 1059.1641 1092.6151 1175.6609 1228.4151 1232.2431 1259.8695 1312.6465 1331.4388 1345.2091 1414.7804 1425.8273 1437.2722 1457.9139 1531.2909 1543.0759 1602.1212 1610.6075 1634.7806 3092.6379 3099.6941 3112.3763 3126.0022 3138.0424 3187.1679 3215.7294 3528.8413 9.1435 4.8540 6.6944 3.8040 4.6323 6.8319 3.2489 6.5873 7.3864 3.1788 6.8874 1.6084 5.2802 2.2342 2.1622 4.3175 6.0914 4.6283 1.7097 2.2383 5.7785 1.3607 6.0739 1.4554 7.2612 3.0866 1.3952 1.3986 1.3796 1.3618 2.5505 1.4113 2.0499 1.4765 1.7523 1.4024 1.9261 1.3346 2.5403 2.5933 2.6486 1.8014 2.6513 3.2202 4.8594 4.5390 5.5459 7.7348 7.2683 1.0841 1.0865 1.0892 1.0927 1.0958 1.0918 1.1023 1.0641 0.0268 0.0250 0.0985 0.0679 0.1329 0.3538 0.2027 0.5472 0.6948 0.3377 0.9288 0.2786 0.9175 0.4570 0.4778 1.0369 1.6801 1.3657 0.5541 0.7753 2.0693 0.5305 2.7040 0.6766 3.6329 1.6222 0.7354 0.7891 0.8266 0.8486 1.6252 0.9328 1.4418 1.2024 1.5579 1.2546 1.8013 1.3548 2.6532 2.7649 3.1235 2.1577 3.2269 4.0327 6.7135 6.3677 8.3871 11.8217 11.4446 6.1090 6.1505 6.2165 6.2910 6.3575 6.5343 6.7162 7.8069 1.8011 0.0060 1.7285 1.8468 2.2953 4.8283 12.9158 3.2475 0.8838 1.1611 7.6082 45.1824 15.3911 54.0854 59.5336 42.0472 1.5272 1.7914 2.5684 82.9149 1.4250 64.8491 38.8055 4.0730 147.9265 3.1623 2.7834 9.3978 0.1139 1.3812 108.1347 177.0249 96.3285 32.3971 8.0623 1.1831 5.3020 22.2151 31.2450 8.6975 76.2600 31.9914 109.8910 120.2114 2.5015 41.7338 9.5909 62.9954 293.2151 4.9224 4.7752 14.8449 16.7512 41.8241 2.9742 4.0254 51.0011 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.54 0.00 0.00 -0.42 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 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