Gaussian 09 GINC-KIMIK2033 CBGUSER 000138048 EM64L-G09RevD.01 11-Jul-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 188.13789999999995 0 1 AuxInfo=1/0/N:13,10,11,14,6,7,15,9,8,4,3,12,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5;s5;s6;s7;s2s8;s10s11;s9;s12s14;s4;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21767.inp" -scrdir="/scratch/" chk=000138048.chk nprocshared=4 mem=7GB #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 000138048 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 5 12 27 4 6 7 16 17 8 9 10 18 11 19 12 20 14 21 13 22 13 23 15 24 15 25 26 1.4224 1.3701 1.361 0.9727 1.4914 1.3949 1.395 1.0982 1.0984 1.3904 1.3905 1.3948 1.0869 1.3948 1.0869 1.3948 1.0868 1.3948 1.084 1.3947 1.086 1.395 1.0861 1.395 1.0861 1.3946 1.0862 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 4 12 4 4 6 1 1 1 3 3 16 1 1 8 3 3 10 3 3 11 5 5 12 5 5 14 6 6 13 7 7 13 2 2 8 10 10 11 9 9 15 12 12 14 1 2 3 3 3 4 4 4 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 14 14 14 15 15 15 5 27 6 7 7 3 16 17 16 17 17 8 9 9 10 18 18 11 19 19 12 20 20 14 21 21 13 22 22 13 23 23 8 15 15 11 24 24 15 25 25 14 26 26 116.7773 108.9044 120.0027 120.0082 119.9891 109.3957 110.737 110.9267 108.6501 108.0655 108.9962 119.697 119.6557 120.6473 120.0115 120.7239 119.2645 119.9952 120.7411 119.2635 119.6693 120.2106 120.1201 119.6754 124.4763 115.8479 119.9974 120.0043 119.9983 120.0048 120.0067 119.9885 120.0067 119.994 119.9993 120.0021 120.0057 119.9922 120.0023 120.0565 119.9412 120.0063 120.7153 119.2784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 5 5 5 4 4 27 27 6 6 6 7 7 7 4 4 7 7 4 4 6 6 1 1 9 9 1 1 8 8 3 3 18 18 3 3 19 19 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 2 2 8 8 9 9 25 25 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 5 5 12 12 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 16 17 8 9 8 15 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 14 21 14 21 13 22 13 22 13 23 13 23 2 15 2 15 15 25 15 25 11 24 11 24 10 24 10 24 14 26 14 26 12 26 12 26 -178.2112 62.0656 -59.0931 179.9912 0.0113 179.9976 -0.003 -89.9768 31.0217 149.1501 89.9979 -149.0037 -30.8752 179.9941 0.1303 0.0195 -179.8443 -179.9837 -0.1431 -0.0091 179.8316 -179.9945 0.0059 -0.0148 179.9856 -179.9961 -0.2543 0.0242 179.766 -0.0179 -179.9623 179.8479 -0.0965 -0.003 179.9591 -179.846 0.1161 179.9997 0.0003 -0.0006 179.9999 -0.0192 179.9379 -179.7826 0.1745 0.0059 -179.9691 179.9503 -0.0247 0.0046 179.9795 -179.9575 0.0175 -179.9948 0.0169 0.0046 -179.9837 0.0049 179.9933 -179.9523 0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5820 LenP2D= 19564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.01376 0.01641 0.02081 0.02152 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02159 0.02163 0.02170 0.02171 0.02184 0.02189 0.02191 0.02208 0.02212 0.06142 0.06692 0.10965 0.13826 0.15896 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16052 0.16130 0.20437 0.21980 0.22000 0.22001 0.22404 0.23525 0.23568 0.23942 0.24953 0.24999 0.26700 0.31231 0.33766 0.33871 0.34979 0.35168 0.35177 0.35187 0.35240 0.35258 0.35265 0.35276 0.35845 0.36103 0.42205 0.42459 0.42484 0.43361 0.46426 0.46470 0.46484 0.46493 0.46616 0.46758 0.47314 0.51341 0.52742 0.52816 0.54687 RFO step: Lambda=-1.84549500D-06. 1 2 3 0.00165502 0.00000317 0.00000000 0.00000098 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A40 A41 A42 A43 A44 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.80507 2.65605 2.66081 1.86956 2.85459 2.67781 2.67783 2.09586 2.09582 2.67284 2.68463 2.66919 2.07246 2.66920 2.07246 2.65870 2.06440 2.66990 2.06480 2.67288 2.07039 2.67290 2.07039 2.68237 2.07082 2.66381 2.07060 2.07286 2.04628 1.92894 2.10205 2.10242 2.07865 1.88034 1.90145 1.90107 1.94070 1.94148 1.89805 2.00200 2.17300 2.10818 2.10387 2.08482 2.09447 2.10385 2.08477 2.09453 2.08049 2.09798 2.10471 2.07188 2.12092 2.09039 2.09437 2.09376 2.09505 2.09437 2.09370 2.09512 2.03374 2.13453 2.11492 2.09126 2.09596 2.09597 2.12035 2.08020 2.08263 2.07055 2.10756 2.10507 -3.13643 1.03951 -1.02847 3.13633 -0.00590 -3.14137 0.00008 -1.56680 0.51563 2.63396 1.56196 -2.63880 -0.52047 3.12697 -0.00582 -0.00196 -3.13475 -3.12696 0.00591 0.00197 3.13484 3.14068 -0.00081 -0.00030 3.14139 -3.14075 0.00016 0.00017 3.14108 0.00167 -3.14031 3.13440 -0.00758 -0.00169 3.14043 -3.13451 0.00762 -3.14148 0.00025 0.00001 -3.14145 0.00002 3.14144 -3.14090 0.00052 -0.00136 3.13934 3.14063 -0.00187 0.00137 -3.13932 -3.14076 0.00173 -3.14151 -0.00005 -0.00007 3.14139 -0.00007 -3.14153 -3.14149 0.00023 0.00068 -0.00017 -0.00029 -0.00012 0.00001 0.00008 0.00008 -0.00008 -0.00008 -0.00003 0.00011 0.00010 0.00001 0.00010 0.00001 0.00009 0.00006 0.00021 0.00006 0.00008 0.00001 0.00008 0.00001 0.00012 0.00002 0.00015 -0.00004 0.00009 0.00019 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00006 0.00001 0.00006 -0.00007 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00012 -0.00004 -0.00009 0.00008 0.00016 -0.00024 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00011 -0.00003 -0.00008 0.00000 0.00000 0.00000 -0.00012 0.00007 0.00005 0.00006 0.00001 -0.00007 -0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00188 0.00042 0.00040 -0.00008 -0.00039 0.00014 0.00012 -0.00037 -0.00033 0.00004 0.00008 0.00012 -0.00007 0.00011 -0.00007 0.00001 0.00002 -0.00005 0.00000 0.00004 -0.00003 0.00004 -0.00003 -0.00009 -0.00003 0.00033 -0.00006 -0.00002 0.00020 0.00015 0.00008 0.00003 -0.00011 -0.00056 -0.00100 -0.00121 0.00076 0.00085 0.00105 -0.00017 0.00027 -0.00010 0.00007 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00008 0.00010 -0.00018 0.00020 0.00050 -0.00069 -0.00002 0.00011 -0.00009 0.00000 0.00010 -0.00010 0.00041 -0.00033 -0.00007 0.00002 -0.00001 -0.00001 -0.00027 0.00004 0.00023 0.00016 0.00003 -0.00020 -0.00032 -0.00033 -0.00032 0.00104 0.00126 0.00001 0.00000 -0.00029 -0.00142 0.00104 -0.00029 -0.00141 0.00105 0.00043 -0.00020 0.00042 -0.00020 -0.00043 0.00020 -0.00043 0.00021 -0.00011 0.00005 -0.00032 -0.00016 0.00007 0.00034 0.00030 0.00057 -0.00040 -0.00025 0.00024 0.00038 0.00040 0.00024 -0.00024 -0.00039 0.00012 0.00012 -0.00005 -0.00004 -0.00008 0.00002 -0.00034 -0.00024 0.00036 0.00030 0.00022 0.00016 -0.00037 -0.00030 -0.00021 -0.00014 0.00010 -0.00007 0.00009 -0.00007 -0.00011 0.00005 -0.00022 -0.00005 0.00126 -0.00063 -0.00075 -0.00017 -0.00002 0.00000 0.00005 -0.00005 -0.00007 -0.00014 0.00005 0.00003 0.00009 0.00004 0.00008 0.00010 0.00013 0.00048 0.00017 0.00011 0.00003 0.00011 0.00004 0.00024 0.00007 0.00002 -0.00009 0.00025 -0.00013 -0.00013 -0.00005 0.00001 0.00004 -0.00006 -0.00015 0.00042 -0.00007 -0.00047 0.00035 0.00024 0.00000 -0.00024 -0.00001 0.00021 -0.00021 0.00000 0.00021 -0.00022 0.00029 -0.00013 -0.00016 0.00024 0.00061 -0.00085 -0.00001 -0.00002 0.00004 -0.00004 0.00001 0.00003 0.00004 0.00011 -0.00015 0.00001 0.00000 -0.00001 -0.00026 0.00027 -0.00001 0.00011 0.00015 -0.00026 -0.00208 -0.00187 -0.00244 0.00058 0.00038 -0.00002 0.00009 -0.00068 -0.00094 -0.00088 -0.00039 -0.00066 -0.00059 -0.00085 0.00031 -0.00113 0.00003 0.00090 -0.00031 0.00118 -0.00003 0.00038 0.00010 0.00057 0.00029 -0.00025 -0.00030 -0.00046 -0.00051 0.00094 0.00067 -0.00022 -0.00050 -0.00103 -0.00069 0.00018 0.00052 -0.00020 -0.00030 0.00007 -0.00003 0.00009 -0.00006 0.00013 -0.00001 -0.00078 -0.00032 -0.00051 -0.00005 0.00082 0.00037 0.00048 0.00003 -0.00017 0.00016 -0.00006 0.00027 0.00017 -0.00016 0.00031 -0.00002 0.00314 -0.00022 -0.00035 -0.00025 -0.00041 0.00015 0.00017 -0.00042 -0.00040 -0.00010 0.00012 0.00015 0.00001 0.00015 0.00001 0.00011 0.00015 0.00043 0.00017 0.00015 0.00001 0.00015 0.00001 0.00015 0.00003 0.00035 -0.00015 0.00023 0.00008 0.00002 0.00003 0.00005 -0.00007 -0.00063 -0.00115 -0.00079 0.00069 0.00038 0.00140 0.00007 0.00027 -0.00034 0.00006 0.00019 -0.00025 0.00006 0.00020 -0.00026 0.00037 -0.00003 -0.00034 0.00044 0.00111 -0.00154 -0.00003 0.00009 -0.00006 -0.00004 0.00011 -0.00007 0.00044 -0.00023 -0.00022 0.00003 0.00000 -0.00002 -0.00052 0.00031 0.00022 0.00027 0.00018 -0.00045 -0.00240 -0.00220 -0.00276 0.00162 0.00164 -0.00001 0.00009 -0.00097 -0.00236 0.00017 -0.00068 -0.00207 0.00046 -0.00042 0.00011 -0.00071 -0.00017 0.00046 -0.00011 0.00075 0.00018 0.00026 0.00015 0.00024 0.00013 -0.00018 0.00004 -0.00016 0.00006 0.00054 0.00041 0.00001 -0.00012 -0.00063 -0.00045 -0.00006 0.00012 -0.00008 -0.00018 0.00003 -0.00007 0.00001 -0.00003 -0.00021 -0.00024 -0.00041 -0.00002 -0.00028 0.00011 0.00046 0.00006 0.00027 -0.00012 -0.00007 0.00009 0.00003 0.00020 0.00006 -0.00011 0.00009 -0.00007 2.80821 2.65583 2.66045 1.86932 2.85418 2.67795 2.67800 2.09544 2.09542 2.67274 2.68475 2.66934 2.07248 2.66935 2.07246 2.65881 2.06455 2.67034 2.06498 2.67303 2.07040 2.67305 2.07041 2.68252 2.07085 2.66416 2.07045 2.07310 2.04636 1.92896 2.10208 2.10247 2.07858 1.87971 1.90030 1.90028 1.94139 1.94186 1.89944 2.00207 2.17328 2.10784 2.10392 2.08501 2.09422 2.10391 2.08497 2.09427 2.08086 2.09795 2.10437 2.07232 2.12202 2.08884 2.09434 2.09385 2.09499 2.09434 2.09380 2.09505 2.03418 2.13430 2.11470 2.09128 2.09595 2.09595 2.11983 2.08051 2.08285 2.07082 2.10774 2.10462 -3.13884 1.03731 -1.03123 3.13795 -0.00426 -3.14137 0.00017 -1.56777 0.51327 2.63412 1.56128 -2.64087 -0.52001 3.12655 -0.00570 -0.00267 -3.13492 -3.12649 0.00580 0.00272 3.13502 3.14094 -0.00066 -0.00006 3.14153 -3.14093 0.00020 0.00001 3.14114 0.00221 -3.13990 3.13442 -0.00770 -0.00232 3.13999 -3.13457 0.00774 -3.14157 0.00007 0.00003 -3.14152 0.00003 3.14141 -3.14111 0.00028 -0.00177 3.13931 3.14034 -0.00176 0.00182 -3.13926 -3.14049 0.00162 -3.14158 0.00004 -0.00003 3.14159 -0.00002 3.14155 -3.14140 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000678 0.000087 0.006545 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962537e-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 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 5 12 27 4 6 7 16 17 8 9 10 18 11 19 12 20 14 21 13 22 13 23 15 24 15 25 26 1.4844 1.4055 1.408 0.9893 1.5106 1.417 1.417 1.1091 1.1091 1.4144 1.4206 1.4125 1.0967 1.4125 1.0967 1.4069 1.0924 1.4129 1.0926 1.4144 1.0956 1.4144 1.0956 1.4194 1.0958 1.4096 1.0957 1.0969 -DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A40 A41 A42 A43 A44 4 12 4 4 6 1 1 1 3 3 16 1 1 8 3 3 10 3 3 11 5 5 12 5 5 14 6 6 13 7 7 13 2 2 8 10 10 11 9 9 15 12 12 14 1 2 3 3 3 4 4 4 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 14 14 14 15 15 15 5 27 6 7 7 3 16 17 16 17 17 8 9 9 10 18 18 11 19 19 12 20 20 14 21 21 13 22 22 13 23 23 8 15 15 11 24 24 15 25 25 14 26 26 117.2434 110.5203 120.4385 120.4598 119.0977 107.7357 108.945 108.9235 111.194 111.2387 108.75 114.7062 124.5039 120.7899 120.5427 119.4512 120.0041 120.5419 119.4485 120.0078 119.2032 120.2056 120.5912 118.71 121.5196 119.7703 119.9986 119.9639 120.0375 119.9987 119.9599 120.0414 116.5248 122.2993 121.1759 119.8202 120.0896 120.0902 121.4873 119.1868 119.3259 118.6337 120.7544 120.6118 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 5 4 4 27 27 6 6 6 7 7 7 4 4 7 7 4 4 6 6 1 1 9 9 1 1 8 8 3 3 18 18 3 3 19 19 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 2 2 8 8 9 9 25 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 5 5 12 12 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 3 16 17 8 9 8 15 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 14 21 14 21 13 22 13 22 13 23 13 23 2 15 2 15 15 25 15 25 11 24 11 24 10 24 10 24 14 26 14 26 12 26 12 -179.7044 59.5593 -58.9267 179.6986 -0.3381 -179.9871 0.0048 -89.771 29.5434 150.9146 89.4936 -151.1919 -29.8207 179.1621 -0.3332 -0.1124 -179.6078 -179.1613 0.3385 0.1131 179.6129 179.9475 -0.0465 -0.0174 179.9886 -179.9516 0.0092 0.0096 179.9705 0.0956 -179.9268 179.5882 -0.4342 -0.0969 179.9336 -179.594 0.4366 -179.9936 0.0144 0.0004 -179.9916 0.0013 179.9914 -179.9603 0.0299 -0.0777 179.8707 179.9447 -0.1069 0.0784 -179.87 -179.9522 0.0994 -179.9953 -0.003 -0.0038 179.9884 -0.0042 180.0036 -179.9943 -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|-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 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,10,11,14,6,7,15,9,8,4,3,12,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5;s5;s6;s7;s2s8;s10s11;s9;s12s14;s4;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773674 0.000000 2.378333 7.149546 0.000000 1.422363 6.014033 1.491436 0.000000 1.370080 3.651660 3.652497 2.378267 0.000000 3.215637 7.828588 1.394882 2.500125 4.473398 0.000000 3.216014 7.803603 1.395044 2.500333 4.453080 2.416014 0.000000 2.387044 2.386756 4.763044 3.664328 1.390439 5.486175 5.468686 0.000000 2.386584 4.150708 4.179591 2.699583 1.390485 5.039463 5.003824 2.416166 0.000000 4.439615 9.013169 2.416105 3.781944 5.759336 1.394835 2.789833 6.687988 6.394535 0.000000 4.439711 8.991306 2.416021 3.781957 5.743418 2.789556 1.394804 6.673474 6.366386 2.415911 0.000000 3.658642 1.360987 6.023694 4.785490 2.408094 6.761616 6.733507 1.394839 2.789721 8.012990 7.989130 0.000000 4.939122 9.540147 2.789800 4.281236 6.297382 2.415754 2.416056 7.207416 6.961092 1.394675 1.394950 8.559228 0.000000 3.658359 3.658361 5.573838 4.094133 2.408171 6.404476 6.361811 2.789850 1.394796 7.769719 7.734496 2.415971 8.352866 0.000000 4.150658 2.386733 6.361945 4.956544 2.780578 7.153863 7.114923 2.416054 2.415756 8.486827 8.453908 1.394989 9.064806 1.394645 0.000000 2.082177 6.250494 2.116155 1.098241 2.696573 2.615318 3.339246 4.006845 2.681542 3.983950 4.492395 4.981796 4.747861 3.994320 4.976655 0.000000 2.084604 6.234163 2.108750 1.098380 2.678396 3.333779 2.604607 3.994938 2.642095 4.485229 3.973238 4.961129 4.738498 3.954125 4.944661 1.788260 0.000000 3.313108 7.617924 2.162440 2.719521 4.390392 1.086885 3.405851 5.366501 4.883173 2.146875 3.876375 6.559261 3.395707 6.170044 6.903452 2.433751 3.687733 0.000000 3.313893 7.572126 2.162743 2.720086 4.353534 3.405911 1.086855 5.334651 4.817551 3.876621 2.146813 6.507579 3.395970 6.090986 6.831434 3.690380 2.423247 4.312367 0.000000 2.628079 2.631693 4.859430 4.040534 2.152990 5.480363 5.475430 1.086848 3.400339 6.543832 6.539498 2.155990 7.013280 3.876696 3.401809 4.504591 4.503707 5.420321 5.411461 0.000000 2.698410 5.232469 3.866046 2.406247 2.194322 4.731529 4.695105 3.424509 1.084028 6.076425 6.048040 3.871695 6.634620 2.106890 3.368250 2.196946 2.149654 4.604434 4.537679 4.332518 0.000000 5.250132 9.662212 3.400233 4.652590 6.524560 2.154048 3.875826 7.396235 7.160277 1.085993 3.400051 8.703885 2.153840 8.504238 9.195917 4.681872 5.433014 2.469229 4.962607 7.212782 6.850203 0.000000 5.250570 9.626237 3.400344 4.652871 6.499864 3.875664 2.154141 7.373197 7.115825 3.400049 1.086108 8.665110 2.154080 8.447247 9.142150 5.439455 4.670956 4.962476 2.469264 7.206093 6.805659 4.296861 0.000000 5.991581 10.523994 3.875932 5.367368 7.356032 3.400083 3.400240 8.218653 8.045527 2.154034 2.154138 9.584537 1.086132 9.436499 10.129779 5.812519 5.802894 4.290684 4.290752 7.959207 7.716652 2.480803 2.480754 0.000000 4.537771 4.536637 6.209000 4.720003 3.393707 7.034832 6.986458 3.876034 2.154726 8.407163 8.366662 3.399895 8.996434 1.086184 2.153364 4.486918 4.441683 6.774690 6.685008 4.962880 2.411695 9.132561 9.066468 10.082006 0.000000 5.237274 2.641744 7.433074 6.010423 3.867202 8.217800 8.175006 3.405589 3.395628 9.559844 9.522970 2.162279 10.147265 2.146691 1.086685 5.979627 5.945838 7.932346 7.853217 4.306253 4.247332 10.254638 10.193758 11.213934 2.468227 0.000000 5.543536 0.972657 7.918266 6.697590 4.319993 8.619386 8.588492 3.187956 4.559512 9.846352 9.819162 1.912100 10.392808 3.779142 2.390892 6.860069 6.839049 8.370448 8.313691 3.575686 5.610345 10.496683 10.451612 11.395525 4.482021 2.217966 0.000000 1.9542246 0.2304200 0.2225219 -9.91070 -9.90496 -9.90437 -9.90393 -9.90378 -9.90355 -9.90343 -9.89609 -9.89247 -9.89113 -0.99165 -0.98954 -0.79245 -0.77994 -0.71767 -0.68326 -0.68249 -0.67123 -0.62910 -0.56784 -0.55678 -0.55363 -0.53239 -0.50715 -0.47043 -0.45717 -0.44155 -0.43837 -0.43124 -0.40505 -0.39000 -0.38636 -0.37810 -0.37169 -0.36341 -0.35182 -0.33636 -0.32589 -0.31663 -0.30988 -0.30130 -0.30096 -0.27382 -0.26737 -0.23096 -0.22958 -0.20165 -0.19076 -0.04149 -0.03713 -0.02925 -0.01099 0.04005 0.07118 0.09107 0.09361 0.10563 0.12008 0.12053 0.13300 0.14160 0.14421 0.15346 0.15850 0.16660 0.16697 0.17798 0.18377 0.20425 0.21517 0.22068 0.23493 0.24363 0.25795 0.26211 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AuxInfo=1/0/N:13,10,11,14,6,7,15,9,8,4,3,12,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5;s5;s6;s7;s2s8;s10s11;s9;s12s14;s4;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766236 0.000000 2.418959 7.168529 0.000000 1.484380 6.114366 1.510583 0.000000 1.405519 3.694927 3.731607 2.467587 0.000000 3.265522 7.819766 1.417034 2.541399 4.554220 0.000000 3.263241 7.808805 1.417045 2.541677 4.548962 2.443151 0.000000 2.374413 2.394030 4.785634 3.734462 1.414406 5.500279 5.491626 0.000000 2.501175 4.234970 4.380760 2.893615 1.420644 5.237670 5.234551 2.464940 0.000000 4.492986 8.957418 2.457101 3.841230 5.845648 1.412475 2.824021 6.684500 6.609726 0.000000 4.491321 8.947827 2.457103 3.841413 5.841542 2.824010 1.412479 6.677363 6.607250 2.447648 0.000000 3.674486 1.408038 6.089974 4.899749 2.433478 6.812412 6.803203 1.406924 2.828082 8.042532 8.034715 0.000000 4.996703 9.473325 2.839773 4.350286 6.395101 2.448152 2.448168 7.203352 7.199879 1.414427 1.414440 8.590887 0.000000 3.759215 3.741597 5.785388 4.305295 2.437778 6.609103 6.604208 2.823470 1.412851 7.985717 7.981659 2.433017 8.592555 0.000000 4.233975 2.476553 6.529615 5.149144 2.831897 7.308320 7.300735 2.462089 2.462448 8.635083 8.628651 1.419448 9.226979 1.409627 0.000000 2.121892 6.350926 2.173316 1.109083 2.742829 2.697714 3.419232 4.059148 2.824925 4.089010 4.598002 5.079195 4.865862 4.175899 5.146180 0.000000 2.121599 6.343311 2.173859 1.109060 2.737943 3.418583 2.700033 4.052856 2.820251 4.597885 4.090958 5.071942 4.866801 4.169910 5.139028 1.803009 0.000000 3.352596 7.616581 2.176913 2.743636 4.450277 1.096700 3.436274 5.378306 5.040503 2.178782 3.920691 6.602415 3.442063 6.337726 7.034369 2.488511 3.744591 0.000000 3.348633 7.596584 2.176890 2.744039 4.440691 3.436252 1.096698 5.362572 5.034696 3.920700 2.178824 6.585517 3.442103 6.328611 7.020337 3.746165 2.492022 4.340769 0.000000 2.573078 2.611294 4.803525 4.054014 2.179148 5.414513 5.404590 1.092432 3.453667 6.446094 6.437738 2.176510 6.902996 3.915900 3.452649 4.513214 4.507473 5.370070 5.352301 0.000000 2.797256 5.327616 4.086151 2.589070 2.198891 4.954182 4.954796 3.461714 1.092647 6.329752 6.330235 3.920634 6.918453 2.173256 3.445230 2.334166 2.332869 4.775327 4.776392 4.366072 0.000000 5.307116 9.589968 3.447953 4.717416 6.608509 2.177444 3.919624 7.388289 7.367167 1.095605 3.441228 8.722569 2.179991 8.709341 9.331290 4.790395 5.549377 2.508108 5.016300 7.114283 7.096097 0.000000 5.304609 9.574072 3.447932 4.717645 6.602046 3.919613 2.177405 7.376827 7.363186 3.441252 1.095605 8.709767 2.180045 8.702697 9.320699 5.549910 4.792823 5.016291 2.508106 7.100862 7.096811 4.347759 0.000000 6.054764 10.434112 3.935603 5.446113 7.458078 3.441529 3.441547 8.209421 8.291619 2.180738 2.180755 9.606943 1.095831 9.681039 10.288689 5.941538 5.942528 4.347844 4.347898 7.839552 8.012748 2.512249 2.512336 0.000000 4.660590 4.637202 6.470244 4.960757 3.430210 7.292639 7.289035 3.919182 2.169470 8.687393 8.684364 3.426880 9.307999 1.095712 2.168086 4.701449 4.696199 6.987175 6.980438 5.011612 2.489724 9.401922 9.396904 10.403382 0.000000 5.330531 2.743926 7.620156 6.223758 3.928810 8.389057 8.380974 3.456001 3.455546 9.722162 9.715174 2.193270 10.323887 2.182891 1.096913 6.175578 6.168130 8.080091 8.065151 4.359736 4.347992 10.401622 10.390002 11.385269 2.504875 0.000000 5.596738 0.989331 8.014328 6.875121 4.413487 8.683608 8.672613 3.233468 4.701983 9.861751 9.852048 1.984429 10.399041 3.924327 2.528120 7.041080 7.033112 8.437916 8.417805 3.582100 5.777841 10.490998 10.474807 11.375882 4.649214 2.372851 0.000000 1.7791642 0.2257283 0.2161486 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5792 LenP2D= 19368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.28D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.906790611467 -651.995912985391 -0.089122373924 -652.140068681999 -0.144155696608 -652.141931240011 -0.001862558013 -652.146452151928 -0.004520911917 -652.146974055448 -0.000521903520 -652.146980377564 -0.000006322116 -652.146984224959 -0.000003847395 -652.146877690259 0.000106534700 -652.146877884323 -0.000000194064 -652.146877874854 0.000000009470 -652.146877955725 -0.000000080872 -652.146877957931 -0.000000002206 -652.146877958017 -0.000000000086 -652.146877958050 -0.000000000033 -652.146877958 15 6.499115548544e+02 -3.277485413151e+03 1.096803423719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05265007e-01 9.59809728e-01 3.79005593e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003939681 -0.035241430 0.000234440 0.005304282 -0.031418979 0.000107406 0.010007670 0.000745820 -0.000719203 -0.019002618 0.016622775 0.000386628 -0.000527141 0.009606161 -0.000092374 -0.001163133 -0.000146188 -0.009808252 -0.000830195 0.000231309 0.009667058 -0.002133410 -0.022234233 0.000018905 0.009442567 0.028276764 -0.000174144 -0.005062417 -0.002245867 -0.010603037 -0.004935001 -0.001856356 0.010764495 -0.014585497 0.013751353 -0.000198633 -0.012141439 -0.004323044 0.000408575 0.004919932 0.000491495 0.000056718 0.010628471 0.015812240 0.000150956 0.004714564 0.005089153 -0.005206965 0.005184047 0.005117357 0.004812765 0.004718350 0.001389459 -0.004724908 0.004862072 0.001613254 0.004570896 -0.001648138 -0.004326556 -0.000005467 -0.007007498 0.000382741 -0.000119861 -0.003305463 -0.001184567 -0.005682281 -0.003114497 -0.000924434 0.005740316 -0.006405888 -0.002088945 0.000112725 0.001844175 0.005602867 0.000008719 0.008494525 0.000434585 0.000101422 0.015681362 0.000823266 0.000193102 0.035241430 0.009114598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.161000268329 -652.161040475693 -0.000040207363 -652.161034307842 0.000006167851 -652.161051025947 -0.000016718106 -652.161051310507 -0.000000284560 -652.161051334787 -0.000000024279 -652.161051339778 -0.000000004992 -652.161051340026 -0.000000000248 -652.161051340051 -0.000000000025 -652.161051340061 -0.000000000010 -652.161051340 10 6.488720540246e+02 -3.245787125314e+03 1.081681619796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789507 -18.786930 -9.967349 -9.963601 -9.957781 -9.919585 -9.911612 -9.911396 -9.910708 -9.910658 -9.910360 -9.910334 -9.903723 -9.901119 -9.895697 -0.966956 -0.961433 -0.783571 -0.770675 -0.710276 -0.678518 -0.677516 -0.666062 -0.623802 -0.558821 -0.551021 -0.550700 -0.528291 -0.495071 -0.465833 -0.448393 -0.437856 -0.430140 -0.424276 -0.403983 -0.383866 -0.383030 -0.375887 -0.371089 -0.353415 -0.346560 -0.337197 -0.324137 -0.311018 -0.310917 -0.300609 -0.300180 -0.277422 -0.264141 -0.230037 -0.229108 -0.199718 -0.190255 -0.049426 -0.041668 -0.033319 -0.017844 0.034651 0.059051 0.083954 0.088683 0.099181 0.108627 0.112684 0.128072 0.134397 0.135693 0.146717 0.149685 0.158192 0.158838 0.161960 0.174549 0.186798 0.204159 0.216777 0.229398 0.234464 0.252016 0.255868 0.260713 0.269814 0.274983 0.289958 0.300164 0.300708 0.312378 0.322911 0.331420 0.337382 0.341707 0.341723 0.354799 0.361766 0.363900 0.369897 0.371641 0.371721 0.391481 0.399077 0.403392 0.407195 0.413252 0.418390 0.420012 0.426003 0.434060 0.439495 0.454264 0.464251 0.472755 0.485565 0.498760 0.507531 0.540602 0.550455 0.606007 0.609888 0.615094 0.616568 0.627337 0.642367 0.646740 0.660096 0.691400 0.691940 0.712368 0.730872 0.768113 0.810685 0.849379 0.849694 0.868480 0.878903 0.901531 0.916825 0.920852 0.941900 0.947921 0.975971 1.008698 1.028213 1.030157 1.033044 1.068641 1.093597 1.097109 1.160689 1.164562 1.167663 1.247222 1.272476 1.298695 1.303426 1.351341 1.455148 1.493766 1.708491 1.810954 22.259577 22.329002 22.517072 22.525903 22.548862 22.550015 22.603459 22.634921 22.660075 22.663456 22.689886 22.771794 22.774975 41.517355 41.570706 29.117027 29.116072 15.957663 15.957416 15.957759 15.954654 15.956076 15.956201 15.953484 15.956436 15.956346 15.955631 15.955104 15.954994 15.953454 2.575456 2.524200 1.501644 1.587730 1.603612 1.607074 1.668365 1.796949 1.648163 1.695143 1.430079 1.507385 1.562744 1.572983 1.039000 1.411863 1.437800 1.201341 1.468133 1.450469 1.297792 1.345755 1.223709 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2.574303 2.808207 2.671573 2.660321 2.900953 2.744783 2.892421 2.967595 5.083336 5.375770 57.408881 57.407405 57.409339 57.405442 57.406553 57.404949 57.400417 57.394540 57.387428 57.395145 57.396985 57.382342 57.381409 105.845815 105.841480 6.488720540246D+02 PT756.900S 2017-07-11T18:14:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.231596 -0.414290 0.487012 -0.471898 0.436741 -0.407273 -0.408513 -0.529439 -0.390549 -0.234855 -0.234702 0.375272 -0.237432 -0.225839 -0.460314 0.212539 0.210150 0.241190 0.240964 0.274558 0.266439 0.232988 0.232893 0.235159 0.227493 0.219127 0.354175 0.00000 -9.91959 -9.91161 -9.91140 -9.91071 -9.91066 -9.91036 -9.91033 -9.90372 -9.90112 -9.89570 -0.96696 -0.96143 -0.78357 -0.77068 -0.71028 -0.67852 -0.67752 -0.66606 -0.62380 -0.55882 -0.55102 -0.55070 -0.52829 -0.49507 -0.46583 -0.44839 -0.43786 -0.43014 -0.42428 -0.40398 -0.38387 -0.38303 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85928 0.94889 0.90964 0.97198 1.13600 1.30858 0.19015 0.34181 0.46583 1.13231 0.85944 0.94905 0.90026 1.00427 1.13011 1.31788 0.21494 0.39616 0.53439 1.17438 0.81394 0.75574 0.39616 0.87774 0.79223 0.91953 -0.11991 0.13702 -0.22338 1.17438 0.81407 0.74118 0.71167 0.82259 0.80294 0.97471 0.08248 0.11231 0.22301 1.17449 0.81405 0.77922 0.29488 0.76927 0.95386 0.80172 -0.06413 -0.11920 0.19883 1.17441 0.81404 0.75502 0.54979 0.89762 0.77757 0.92996 0.09980 0.22403 0.16542 1.17441 0.81404 0.75501 0.54998 0.89774 0.77797 0.92943 0.10065 0.22584 0.16227 1.17426 0.81413 0.74349 0.56136 0.89702 0.93733 0.82081 0.11488 0.18741 0.25059 1.17429 0.81422 0.74338 0.52669 0.91892 0.90628 0.82270 0.03948 0.13578 0.29529 1.17442 0.81415 0.75606 0.51757 0.89357 0.77767 0.93231 0.05466 0.21348 0.09335 1.17442 0.81415 0.75607 0.51751 0.89340 0.77738 0.93276 0.05336 0.21151 0.09663 1.17449 0.81405 0.77803 0.30577 0.89396 0.82492 0.80158 -0.09321 -0.04433 0.20449 1.17443 0.81417 0.75695 0.53053 0.91104 0.77725 0.91030 0.15925 0.22897 -0.03191 1.17442 0.81412 0.75491 0.52587 0.91426 0.93459 0.75146 -0.01078 0.08564 0.24037 1.17430 0.81421 0.74219 0.53446 0.92275 0.89249 0.82744 0.17780 0.05011 0.28722 0.51369 0.27541 0.51365 0.27526 0.51559 0.24993 0.51558 0.24990 0.50673 0.21850 0.51718 0.23190 0.51587 0.25615 0.51587 0.25615 0.51575 0.25414 0.51609 0.26269 0.51320 0.26718 0.48531 0.16286 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.264539 -0.438802 0.476551 -0.459339 0.397014 -0.387661 -0.387343 -0.501285 -0.377020 -0.227229 -0.227192 0.340249 -0.230969 -0.184860 -0.422979 0.210899 0.211086 0.234476 0.234522 0.274770 0.250923 0.227974 0.227977 0.230111 0.221216 0.219622 0.351829 0.00000 4.68883237e-02 9.23998488e-01 -1.29930478e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1192 2.3486 -0.0330 2.3518 -63.4854 -88.8731 -85.3692 5.9400 -0.0663 0.0122 15.7572 -9.6305 -6.1266 5.9400 -0.0663 0.0122 97.5835 10.8559 -0.3381 4.8813 -27.4063 0.3741 -30.5277 -5.1716 -0.6436 -0.4794 -4407.1140 -593.6709 -326.3073 36.8632 2.2933 5.7344 2.3736 1.5348 3.9708 -1088.6962 -989.3538 -170.8732 1.2388 -0.3914 -14.2450 0 -652.1610513 4.182E-9 1.793E-4 11.7150636,-7.160061,-4.5550026,4.4162514,-0.049267,0.0090457 C01 [X(C13H12O2)] 0.0468883 0.9239985 -0.012993 @ 0.000646405 -0.000382922 0.000073075 0.000000972 0.000329673 -0.000007594 0.000109609 -0.000044002 -0.000003592 -0.000516771 0.000741409 -0.000047423 -0.000265834 -0.000256758 -0.000034681 0.000062768 0.000079254 -0.000006786 0.000063529 0.000065034 0.000011557 -0.000055051 0.000269737 -0.000024988 -0.000245090 -0.000290833 0.000006863 -0.000035227 -0.000037752 -0.000097593 -0.000030182 -0.000037879 0.000098866 0.000201670 -0.000535810 0.000018415 -0.000074089 0.000003531 -0.000001586 0.000191304 0.000441918 -0.000002063 -0.000069549 -0.000118394 0.000008856 0.000037354 -0.000120663 0.000025955 -0.000018495 -0.000111082 -0.000010003 -0.000023182 -0.000010096 -0.000027300 -0.000025740 -0.000012188 0.000026341 -0.000001957 -0.000064301 -0.000003004 0.000120109 0.000166548 0.000000922 -0.000010743 -0.000005772 -0.000005788 -0.000013525 -0.000009124 0.000004771 -0.000016970 -0.000005203 0.000000063 -0.000007908 -0.000044202 -0.000000047 0.000084794 0.000049151 -0.000004412 -0.000108201 -0.000059275 0.000001175 188.13789999999995 AuxInfo=1/0/N:13,10,11,14,6,7,15,9,8,4,3,12,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5;s5;s6;s7;s2s8;s10s11;s9;s12s14;s4;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000138048 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:13,10,11,14,6,7,15,9,8,4,3,12,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5;s5;s6;s7;s2s8;s10s11;s9;s12s14;s4;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10927.inp" -scrdir="/scratch/" chk=000138048-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138048 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 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 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| 0.000750 0.000180 0.010589 0.002735 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.003640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.0723978962 174 408 174 53 53 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,10,11,14,6,7,15,9,8,4,3,12,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5;s5;s6;s7;s2s8;s10s11;s9;s12s14;s4;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766236 0.000000 2.418958 7.168528 0.000000 1.484380 6.114365 1.510583 0.000000 1.405520 3.694926 3.731607 2.467587 0.000000 3.265522 7.819765 1.417035 2.541399 4.554220 0.000000 3.263241 7.808805 1.417045 2.541677 4.548963 2.443151 0.000000 2.374414 2.394029 4.785635 3.734463 1.414406 5.500280 5.491627 0.000000 2.501175 4.234969 4.380761 2.893615 1.420644 5.237671 5.234552 2.464940 0.000000 4.492986 8.957418 2.457101 3.841230 5.845648 1.412476 2.824021 6.684501 6.609727 0.000000 4.491320 8.947826 2.457103 3.841413 5.841541 2.824010 1.412479 6.677363 6.607250 2.447647 0.000000 3.674487 1.408038 6.089975 4.899749 2.433479 6.812412 6.803204 1.406924 2.828081 8.042533 8.034715 0.000000 4.996703 9.473325 2.839773 4.350287 6.395102 2.448152 2.448168 7.203352 7.199880 1.414426 1.414440 8.590887 0.000000 3.759215 3.741597 5.785388 4.305295 2.437778 6.609103 6.604208 2.823470 1.412850 7.985717 7.981658 2.433016 8.592555 0.000000 4.233975 2.476553 6.529615 5.149144 2.831897 7.308320 7.300735 2.462089 2.462447 8.635084 8.628650 1.419447 9.226979 1.409627 0.000000 2.121892 6.350925 2.173316 1.109083 2.742829 2.697714 3.419232 4.059148 2.824925 4.089010 4.598002 5.079195 4.865862 4.175898 5.146180 0.000000 2.121599 6.343311 2.173859 1.109059 2.737943 3.418583 2.700033 4.052857 2.820251 4.597885 4.090957 5.071943 4.866801 4.169910 5.139029 1.803009 0.000000 3.352595 7.616580 2.176913 2.743636 4.450277 1.096700 3.436275 5.378306 5.040503 2.178783 3.920691 6.602415 3.442063 6.337725 7.034369 2.488511 3.744591 0.000000 3.348633 7.596583 2.176890 2.744039 4.440691 3.436252 1.096698 5.362572 5.034696 3.920700 2.178823 6.585518 3.442103 6.328610 7.020337 3.746165 2.492022 4.340769 0.000000 2.573078 2.611293 4.803525 4.054015 2.179148 5.414513 5.404590 1.092431 3.453667 6.446095 6.437738 2.176510 6.902997 3.915900 3.452649 4.513214 4.507473 5.370070 5.352301 0.000000 2.797256 5.327616 4.086151 2.589069 2.198891 4.954182 4.954795 3.461714 1.092647 6.329752 6.330234 3.920634 6.918452 2.173256 3.445230 2.334166 2.332869 4.775326 4.776392 4.366072 0.000000 5.307116 9.589968 3.447954 4.717417 6.608509 2.177444 3.919624 7.388290 7.367168 1.095605 3.441228 8.722570 2.179991 8.709341 9.331290 4.790395 5.549377 2.508109 5.016300 7.114283 7.096097 0.000000 5.304607 9.574071 3.447931 4.717645 6.602045 3.919613 2.177404 7.376827 7.363186 3.441252 1.095605 8.709767 2.180045 8.702696 9.320698 5.549910 4.792822 5.016291 2.508106 7.100862 7.096810 4.347759 0.000000 6.054764 10.434112 3.935603 5.446113 7.458078 3.441529 3.441547 8.209422 8.291620 2.180737 2.180755 9.606944 1.095830 9.681039 10.288689 5.941538 5.942528 4.347844 4.347898 7.839553 8.012748 2.512249 2.512336 0.000000 4.660589 4.637202 6.470244 4.960756 3.430210 7.292638 7.289035 3.919182 2.169470 8.687393 8.684363 3.426879 9.307998 1.095712 2.168086 4.701449 4.696199 6.987174 6.980438 5.011612 2.489724 9.401921 9.396903 10.403382 0.000000 5.330532 2.743927 7.620157 6.223758 3.928811 8.389057 8.380975 3.456002 3.455546 9.722163 9.715174 2.193270 10.323888 2.182891 1.096913 6.175578 6.168131 8.080091 8.065151 4.359736 4.347993 10.401622 10.390001 11.385270 2.504875 0.000000 5.596738 0.989331 8.014328 6.875121 4.413487 8.683608 8.672614 3.233468 4.701983 9.861751 9.852047 1.984429 10.399041 3.924327 2.528120 7.041080 7.033112 8.437915 8.417805 3.582099 5.777841 10.490998 10.474806 11.375882 4.649215 2.372851 0.000000 C13H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,10,11,14,6,7,15,9,8,4,3,12,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5;s5;s6;s7;s2s8;s10s11;s9;s12s14;s4;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7791642 0.2257283 0.2161486 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5792 LenP2D= 19368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.28D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.939734253752 -652.015880781380 -0.076146527628 -652.150895030415 -0.135014249036 -652.155254797420 -0.004359767004 -652.160212064672 -0.004957267252 -652.161043631652 -0.000831566980 -652.161054418180 -0.000010786528 -652.161059324698 -0.000004906518 -652.161054741538 0.000004583160 -652.161055014207 -0.000000272669 -652.161054977946 0.000000036261 -652.161055104870 -0.000000126924 -652.161055108153 -0.000000003284 -652.161055108342 -0.000000000189 -652.161055108392 -0.000000000050 -652.161055108397 -0.000000000005 -652.161055108 16 6.488720398777e+02 -3.245787105915e+03 1.081681613033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595613. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.63D-15 1.19D-09 XBig12= 3.83D+02 8.64D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 9.07D+01 2.38D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 3.68D-01 7.52D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 1.34D-04 1.20D-03. 57 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 2.96D-08 2.41D-05. 12 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 3.12D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 7.44D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.745 12.304 116.849 0.268 -0.139 104.031 359.233 28.984 233.842 0.706 -0.325 199.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.500S 2017-07-11T18:20:13.000+02:00 -18.78951 -18.78693 -9.96735 -9.96360 -9.95778 -9.91959 -9.91161 -9.91140 -9.91071 -9.91066 -9.91036 -9.91033 -9.90372 -9.90112 -9.89570 -0.96696 -0.96143 -0.78357 -0.77068 -0.71028 -0.67852 -0.67752 -0.66606 -0.62380 -0.55882 -0.55102 -0.55070 -0.52829 -0.49507 -0.46583 -0.44839 -0.43786 -0.43014 -0.42428 -0.40398 -0.38387 -0.38303 -0.37589 -0.37109 -0.35341 -0.34656 -0.33720 -0.32414 -0.31102 -0.31092 -0.30061 -0.30018 -0.27742 -0.26414 -0.23004 -0.22911 -0.19972 -0.19026 -0.04943 -0.04167 -0.03332 -0.01784 0.03465 0.05905 0.08395 0.08868 0.09918 0.10863 0.11268 0.12807 0.13440 0.13569 0.14672 0.14969 0.15819 0.15884 0.16196 0.17455 0.18680 0.20416 0.21678 0.22940 0.23446 0.25202 0.25587 0.26071 0.26982 0.27499 0.28996 0.30016 0.30071 0.31237 0.32291 0.33142 0.33738 0.34171 0.34172 0.35480 0.36176 0.36390 0.36990 0.37164 0.37172 0.39148 0.39908 0.40339 0.40720 0.41325 0.41839 0.42001 0.42600 0.43406 0.43949 0.45426 0.46425 0.47275 0.48556 0.49875 0.50753 0.54060 0.55045 0.60600 0.60989 0.61509 0.61657 0.62734 0.64236 0.64674 0.66011 0.69140 0.69194 0.71237 0.73087 0.76811 0.81068 0.84938 0.84969 0.86848 0.87890 0.90153 0.91682 0.92085 0.94190 0.94792 0.97597 1.00870 1.02821 1.03016 1.03304 1.06864 1.09360 1.09711 1.16069 1.16456 1.16766 1.24722 1.27248 1.29870 1.30343 1.35134 1.45515 1.49377 1.70849 1.81095 22.25958 22.32900 22.51707 22.52590 22.54886 22.55002 22.60346 22.63492 22.66008 22.66346 22.68989 22.77179 22.77498 41.51735 41.57071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.264540 -0.438801 0.476538 -0.459323 0.396999 -0.387641 -0.387348 -0.501288 -0.377021 -0.227238 -0.227183 0.340241 -0.230976 -0.184852 -0.422975 0.210901 0.211079 0.234469 0.234528 0.274771 0.250927 0.227982 0.227970 0.230113 0.221216 0.219623 0.351830 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.264540 -0.086971 0.476538 -0.037344 0.396999 -0.153172 -0.152820 -0.226518 -0.126094 0.000744 0.000787 0.340241 -0.000863 0.036364 -0.203352 0.00000 5.37066530e-02 9.23668768e-01 1.03480113e-02 2.17745153e+02 1.23040560e+01 1.16848744e+02 2.68089111e-01 -1.39171719e-01 1.04031157e+02 -12.0699 -6.3373 -5.5900 -0.0008 -0.0007 0.0003 8.3661 35.4913 57.1910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.5281 35.3399 57.1836 81.9244 160.6363 226.0418 227.8510 228.0096 329.9953 341.5064 351.0316 402.0365 437.0328 452.4706 507.1145 515.2726 527.5369 603.6337 617.6614 625.1560 677.7393 700.8571 724.3686 752.7949 763.7619 830.9670 838.7566 852.3676 866.3991 879.9906 930.2343 941.2995 969.4433 975.9218 978.5827 982.8064 991.0754 997.4604 1026.9642 1090.3666 1092.5578 1114.4483 1169.3614 1173.1464 1186.9448 1191.4822 1194.3451 1227.8814 1259.8998 1293.2994 1325.6769 1357.0285 1388.0105 1396.7262 1441.4064 1469.4912 1474.2809 1483.1023 1488.4916 1587.2467 1598.0241 1618.4812 1632.9884 2958.2153 3017.5054 3122.1714 3122.5174 3124.9103 3136.7262 3145.7944 3149.4937 3165.3342 3176.4015 3186.4974 3583.7179 3.9055 5.1161 5.3562 4.1744 5.5615 4.8994 4.5050 5.3533 5.2202 2.3304 1.1103 2.7914 3.9099 3.0179 4.8566 4.4788 6.8002 4.6079 6.3409 5.5279 1.9132 1.9548 3.5910 1.5128 2.3658 1.4425 3.7094 1.2482 1.5818 4.2003 1.6288 1.3050 4.0339 1.3936 1.5782 5.3262 5.5093 1.3631 2.1728 1.5002 1.6365 1.5710 1.1854 1.0538 1.1264 1.3885 1.0877 2.4440 3.9367 1.3778 1.2709 1.3897 8.5112 6.2727 2.1914 2.2713 2.3539 1.3926 2.2117 6.8510 6.1443 6.2350 6.4378 1.0557 1.1073 1.0874 1.0851 1.0883 1.0921 1.0937 1.0964 1.1017 1.0950 1.0928 1.0660 0.0003 0.0038 0.0103 0.0165 0.0846 0.1475 0.1378 0.1640 0.3349 0.1601 0.0806 0.2658 0.4400 0.3640 0.7359 0.7006 1.1150 0.9892 1.4253 1.2729 0.5178 0.5657 1.1102 0.5051 0.8131 0.5869 1.5375 0.5343 0.6996 1.9164 0.8304 0.6813 2.2337 0.7820 0.8904 3.0311 3.1883 0.7990 1.3502 1.0509 1.1509 1.1496 0.9550 0.8545 0.9349 1.1614 0.9141 2.1711 3.6818 1.3578 1.3159 1.5078 9.6611 7.2098 2.6825 2.8898 3.0144 1.8047 2.8872 10.1694 9.2446 9.6229 10.1148 5.4430 5.9406 6.2453 6.2335 6.2613 6.3311 6.3768 6.4078 6.5035 6.5093 6.5378 8.0662 0.0472 2.0106 0.7989 3.5288 0.2712 0.2516 0.3892 1.2768 7.4489 0.3884 141.9008 0.0137 8.3426 3.7073 4.4404 2.7599 3.1365 2.5734 0.1197 14.2739 31.2882 42.9096 38.2793 64.5161 34.6096 0.0002 13.0248 0.1258 38.6007 2.3832 26.2276 0.1287 181.4350 0.0537 3.2276 69.5064 0.2102 0.4953 4.6612 7.0671 18.3810 315.4289 32.9558 0.0035 4.3300 32.7247 0.9630 5.9331 79.0729 62.1658 0.2900 36.5106 0.4488 60.7943 9.2914 143.9689 8.2127 2.7499 12.7349 73.7116 0.6202 0.1146 218.5301 39.4409 27.4546 9.2358 4.4471 1.7673 16.3656 27.4812 40.5708 21.6378 9.9085 0.0149 37.0743 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.02 -0.12 0.18 -0.02 0.12 -0.18 -0.03 0.00 0.00 0.06 0.00 0.00 -0.09 -0.12 0.18 0.03 0.12 -0.18 0.02 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.00 -0.01 -0.06 -0.15 0.01 0.06 -0.15 -0.22 0.32 -0.04 0.22 -0.32 -0.05 0.00 0.00 0.11 0.00 0.00 -0.16 -0.22 0.32 0.05 0.22 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