Gaussian 09 GINC-KIMIK2022 CBGUSER 000080587 EM64L-G09RevD.01 11-Jun-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 172.13849999999996 0 1 AuxInfo=1/0/N:14,9,13,12,11,10,6,7,5,3,2,4,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s1s4;s8;s2;s3;s10;s11s12;s9;s5;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13481.inp" -scrdir="/scratch/" chk=000080587.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 000080587 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 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 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 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 (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 1 2 2 2 3 3 4 4 4 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 14 8 3 5 10 6 11 5 7 8 15 7 16 17 9 14 18 19 12 20 13 21 13 22 23 24 25 26 1.2482 1.4153 1.4045 1.4045 1.4043 1.4043 1.3951 1.3917 1.4543 1.0887 1.3952 1.0882 1.0853 1.5391 1.5207 1.0954 1.0955 1.3952 1.088 1.3952 1.088 1.3916 1.0861 1.0861 1.0949 1.0944 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 3 3 5 2 2 6 5 5 7 2 2 4 3 3 7 4 4 6 1 1 4 8 8 8 14 14 18 2 2 12 3 3 13 10 10 13 11 11 12 9 9 9 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 10 10 6 11 11 7 8 8 4 15 15 7 16 16 6 17 17 4 9 9 14 18 19 18 19 19 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 119.2809 119.2784 121.4407 119.2724 119.2742 121.4534 120.0507 119.9913 119.958 120.6702 119.1003 120.2295 120.6814 120.4956 118.823 120.0443 122.6228 117.333 120.7862 119.2567 119.9571 113.5497 108.4919 108.5233 108.4482 108.2823 109.4955 120.6715 120.5633 118.7652 120.6798 120.5352 118.785 120.0492 119.9375 120.0133 120.0469 119.9434 120.0097 110.9709 110.4085 110.9784 108.2556 107.854 108.2666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 5 5 10 10 3 3 10 10 3 3 5 5 2 2 11 11 2 2 6 6 7 7 8 8 5 5 8 8 5 5 7 7 3 3 16 16 1 1 1 4 4 4 8 8 8 18 18 18 19 19 19 2 2 20 20 3 3 21 21 10 10 22 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 6 11 6 11 4 15 4 15 12 20 12 20 7 16 7 16 13 21 13 21 2 15 2 15 6 17 6 17 1 9 1 9 4 17 4 17 14 18 19 14 18 19 24 25 26 24 25 26 24 25 26 13 22 13 22 12 23 12 23 11 23 11 23 0.0 -180.0 -180.0 0.0 -0.0007 -179.9998 179.9993 0.0002 -0.0007 -179.9951 179.9993 0.0049 0.0007 179.9889 -179.9993 -0.0111 0.0007 179.9951 -179.9993 -0.0049 0.0007 179.9998 -179.9876 0.0115 0.0 -179.9472 179.9883 0.0412 0.0301 179.9915 -179.9582 0.0032 -0.0007 179.9492 -179.9891 -0.0392 -0.7684 119.8789 -121.2276 179.2695 -60.0831 58.8103 60.0783 -179.8852 -59.83 -60.5937 59.4428 179.498 -179.3265 -59.29 60.7652 0.0007 179.9959 179.9952 -0.0096 -0.0007 -179.9898 -179.9952 0.0157 0.0 179.9891 -179.9952 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5406 LenP2D= 18597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.23D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00491 0.00696 0.01371 0.01916 0.01981 0.01996 0.02001 0.02085 0.02088 0.02091 0.02092 0.02093 0.02097 0.02164 0.02167 0.02169 0.02178 0.02181 0.03923 0.04928 0.05620 0.05669 0.09408 0.12874 0.13138 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.16044 0.16167 0.21870 0.22002 0.22267 0.22832 0.23600 0.24288 0.24437 0.24929 0.25036 0.26336 0.29541 0.30283 0.33978 0.34196 0.34254 0.34262 0.34360 0.34965 0.35024 0.35042 0.35053 0.35265 0.35278 0.35453 0.38000 0.38601 0.41279 0.41840 0.43216 0.44131 0.45335 0.45739 0.45786 0.46020 0.46904 0.49657 0.83803 RFO step: Lambda=-9.86874343D-07. 1 2 0.00095082 0.00000061 0.00000040 0.00000009 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 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 A45 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 D62 D63 2.39405 2.74267 2.69789 2.71336 2.71155 2.70780 2.65396 2.72027 2.84586 2.07227 2.63295 2.07225 2.06848 2.89674 2.90603 2.09731 2.09709 2.63819 2.07184 2.64076 2.07226 2.70705 2.06988 2.07054 2.08496 2.08791 2.08501 2.07723 2.07754 2.12841 2.07116 2.07668 2.13534 2.07847 2.06694 2.13778 2.12118 2.10151 2.06049 2.11295 2.07301 2.09723 2.10538 2.09293 2.08487 2.10484 2.10870 2.06965 1.97622 1.89021 1.89083 1.92968 1.92990 1.84147 2.10645 2.07398 2.10276 2.10587 2.07728 2.10003 2.09793 2.09812 2.08713 2.10190 2.09547 2.08582 1.93501 1.93025 1.93509 1.89733 1.86722 1.89722 0.00005 -3.14154 -3.14158 0.00002 0.00003 -3.14157 -3.14153 0.00006 -0.00002 3.14159 3.14154 -0.00004 -0.00009 3.14148 3.14149 -0.00012 0.00000 3.14158 -3.14159 -0.00001 -0.00007 3.14153 3.14139 -0.00020 0.00002 -3.14151 -3.14143 0.00022 0.00148 -3.14032 -3.14025 0.00113 0.00006 -3.14159 -3.14151 0.00002 -0.00202 2.14461 -2.14937 3.13979 -0.99677 0.99244 1.03536 3.14131 -1.03600 -1.08929 1.01666 3.12253 -3.12221 -1.01626 1.08960 0.00000 -3.14158 3.14157 -0.00001 -0.00002 3.14157 3.14158 -0.00001 0.00002 -3.14157 -3.14158 0.00001 -0.00019 -0.00028 -0.00002 0.00007 -0.00002 0.00006 0.00003 -0.00020 -0.00006 -0.00004 0.00018 -0.00004 -0.00003 0.00005 -0.00011 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00007 -0.00004 -0.00005 -0.00003 -0.00011 -0.00004 0.00001 0.00005 -0.00006 0.00012 0.00007 -0.00019 0.00014 0.00005 -0.00019 -0.00009 0.00002 0.00007 -0.00007 0.00002 0.00006 -0.00010 0.00008 0.00002 -0.00009 0.00014 -0.00005 0.00017 0.00000 -0.00001 -0.00010 -0.00009 0.00003 -0.00005 0.00002 0.00004 -0.00006 0.00004 0.00002 0.00001 0.00007 -0.00008 -0.00002 0.00009 -0.00007 0.00007 -0.00001 0.00006 -0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00072 -0.00007 0.00018 -0.00004 0.00015 0.00005 -0.00033 0.00002 -0.00011 0.00036 -0.00010 -0.00012 -0.00003 -0.00038 -0.00003 0.00010 -0.00003 -0.00009 0.00002 -0.00009 0.00022 -0.00013 -0.00014 -0.00007 -0.00035 -0.00010 0.00002 0.00014 -0.00016 0.00047 0.00027 -0.00074 0.00057 0.00012 -0.00068 -0.00041 0.00013 0.00028 -0.00029 -0.00009 0.00038 -0.00035 0.00027 0.00008 -0.00036 0.00050 -0.00014 0.00090 0.00042 0.00019 -0.00062 -0.00065 -0.00029 -0.00025 -0.00005 0.00030 -0.00026 0.00009 0.00017 0.00011 0.00049 -0.00060 -0.00002 0.00056 -0.00054 0.00042 -0.00007 0.00036 -0.00030 -0.00017 -0.00026 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00007 0.00002 0.00003 -0.00005 -0.00004 -0.00070 0.00008 -0.00062 0.00015 0.00000 -0.00001 -0.00003 -0.00004 0.00100 0.00112 0.00110 0.00022 0.00034 0.00032 0.00008 -0.00007 -0.00021 -0.00065 -0.00079 -0.00094 0.00048 0.00033 0.00019 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00024 -0.00071 -0.00006 0.00018 -0.00004 0.00015 0.00005 -0.00033 0.00000 -0.00011 0.00037 -0.00010 -0.00012 0.00000 -0.00037 -0.00003 0.00009 -0.00002 -0.00009 0.00003 -0.00009 0.00021 -0.00013 -0.00014 -0.00007 -0.00034 -0.00010 0.00002 0.00014 -0.00016 0.00047 0.00027 -0.00074 0.00057 0.00013 -0.00069 -0.00041 0.00013 0.00029 -0.00029 -0.00007 0.00036 -0.00035 0.00029 0.00006 -0.00035 0.00050 -0.00015 0.00089 0.00043 0.00019 -0.00063 -0.00066 -0.00027 -0.00025 -0.00004 0.00028 -0.00026 0.00010 0.00015 0.00011 0.00048 -0.00059 -0.00002 0.00055 -0.00053 0.00043 -0.00008 0.00036 -0.00030 -0.00017 -0.00027 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00007 0.00002 0.00003 -0.00005 -0.00004 -0.00069 0.00008 -0.00062 0.00015 0.00000 -0.00001 -0.00003 -0.00004 0.00100 0.00110 0.00110 0.00022 0.00032 0.00033 0.00009 -0.00007 -0.00021 -0.00063 -0.00078 -0.00093 0.00048 0.00032 0.00018 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 2.39382 2.74196 2.69783 2.71354 2.71151 2.70795 2.65401 2.71994 2.84586 2.07216 2.63332 2.07215 2.06836 2.89674 2.90566 2.09728 2.09718 2.63816 2.07176 2.64079 2.07217 2.70726 2.06976 2.07039 2.08488 2.08757 2.08491 2.07725 2.07769 2.12825 2.07163 2.07695 2.13461 2.07904 2.06706 2.13708 2.12076 2.10164 2.06078 2.11266 2.07294 2.09759 2.10503 2.09322 2.08494 2.10449 2.10920 2.06950 1.97711 1.89064 1.89102 1.92905 1.92923 1.84121 2.10620 2.07394 2.10305 2.10562 2.07739 2.10018 2.09804 2.09860 2.08654 2.10188 2.09601 2.08529 1.93545 1.93016 1.93545 1.89703 1.86705 1.89696 0.00005 -3.14154 -3.14158 0.00002 0.00005 -3.14158 -3.14150 0.00005 -0.00002 3.14159 3.14154 -0.00004 -0.00010 3.14150 3.14149 -0.00010 0.00000 -3.14159 -3.14159 0.00001 -0.00010 3.14154 3.14143 -0.00013 0.00004 -3.14148 -3.14148 0.00018 0.00079 -3.14024 -3.14088 0.00128 0.00006 3.14158 -3.14154 -0.00002 -0.00102 2.14571 -2.14826 3.14001 -0.99644 0.99277 1.03545 3.14125 -1.03622 -1.08992 1.01588 3.12160 -3.12174 -1.01594 1.08978 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000063 0.003993 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.814361e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 4 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 14 8 3 5 10 6 11 5 7 8 15 7 16 17 9 14 18 19 12 20 13 21 13 22 23 24 25 26 1.2669 1.4514 1.4277 1.4358 1.4349 1.4329 1.4044 1.4395 1.506 1.0966 1.3933 1.0966 1.0946 1.5329 1.5378 1.1099 1.1097 1.3961 1.0964 1.3974 1.0966 1.4325 1.0953 1.0957 1.1033 1.1049 1.1033 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 5 2 2 6 5 5 7 2 2 4 3 3 7 4 4 6 1 1 4 8 8 8 14 14 18 2 2 12 3 3 13 10 10 13 11 11 12 9 9 9 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 10 10 6 11 11 7 8 8 4 15 15 7 16 16 6 17 17 4 9 9 14 18 19 18 19 19 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 119.0165 119.0346 121.949 118.6689 118.985 122.3462 119.0876 118.4268 122.4856 121.5346 120.4079 118.0575 121.0629 118.775 120.1621 120.6295 119.9161 119.4544 120.5984 120.8195 118.5821 113.2291 108.3011 108.3364 110.5627 110.5749 105.5087 120.6906 118.83 120.4794 120.6577 119.0196 120.3227 120.2024 120.2137 119.584 120.4298 120.0614 119.5088 110.8681 110.595 110.8725 108.7092 106.9836 108.703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 10 10 3 3 10 10 3 3 5 5 2 2 11 11 2 2 6 6 7 7 8 8 5 5 8 8 5 5 7 7 3 3 16 16 1 1 1 4 4 4 8 8 8 18 18 18 19 19 19 2 2 20 20 3 3 21 21 10 10 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 6 11 6 11 4 15 4 15 12 20 12 20 7 16 7 16 13 21 13 21 2 15 2 15 6 17 6 17 1 9 1 9 4 17 4 17 14 18 19 14 18 19 24 25 26 24 25 26 24 25 26 13 22 13 22 12 23 12 23 11 23 11 0.0028 -179.9968 -179.9991 0.0013 0.0018 -179.9985 -179.9963 0.0034 -0.0012 179.9997 179.9968 -0.0022 -0.0054 179.9934 179.9942 -0.007 0.0 -180.0009 -179.9996 -0.0004 -0.0038 179.9965 179.9883 -0.0114 0.0012 -179.9954 -179.9906 0.0129 0.085 -179.9273 -179.9232 0.0645 0.0034 180.0 -179.9953 0.0013 -0.1156 122.8771 -123.1497 179.8967 -57.1106 56.8626 59.3218 179.984 -59.3587 -62.4118 58.2505 178.9077 -178.8897 -58.2275 62.4298 -0.0001 -179.9995 179.999 -0.0004 -0.0013 179.9987 179.9996 -0.0005 0.0014 -179.9986 -179.9992 -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 = -0.0001|-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 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 0 172.13849999999996 AuxInfo=1/0/N:14,9,13,12,11,10,6,7,5,3,2,4,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s1s4;s8;s2;s3;s10;s11s12;s9;s5;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197691 0.000000 5.017857 1.415255 0.000000 2.351843 2.432688 2.808532 0.000000 2.793850 1.404476 2.433070 1.395140 0.000000 4.764349 2.432844 1.404336 2.414029 2.788842 0.000000 3.600435 2.808466 2.432735 1.391681 2.414074 1.395178 0.000000 1.248219 3.761108 4.262802 1.454270 2.467729 3.744552 2.464342 0.000000 2.409313 5.024730 5.204782 2.592143 3.871508 4.314797 2.920587 1.539124 0.000000 5.097881 1.404473 2.433036 3.723822 2.450085 3.712162 4.212869 4.917737 6.293569 0.000000 6.393831 2.432856 1.404325 4.212786 3.712190 2.449988 3.723801 5.667048 6.575485 2.788818 0.000000 6.452830 2.432758 2.808535 4.865390 3.723896 4.212800 5.060525 6.168250 7.457274 1.395206 2.414006 0.000000 7.005033 2.808476 2.432736 5.060496 4.212882 3.723822 4.865413 6.481138 7.577699 2.414029 1.395212 1.391583 0.000000 2.773645 6.305768 6.645048 3.911199 5.026386 5.824310 4.429174 2.559675 1.520746 7.475651 8.033816 8.723804 8.967983 0.000000 2.496029 2.155211 3.416671 2.158919 1.088654 3.877492 3.401819 2.689161 4.221301 2.677944 4.584856 4.068017 4.843514 5.112791 0.000000 5.710692 3.425417 2.169659 3.391733 3.876876 1.088212 2.143511 4.606487 4.906623 4.598520 2.701925 4.863105 4.091573 6.425348 4.965526 0.000000 3.967803 3.892949 3.395545 2.177895 3.414599 2.124843 1.085315 2.725030 2.558328 5.297097 4.573207 6.108213 5.809062 4.055763 4.322528 2.418169 0.000000 3.102426 5.189317 5.197005 2.861374 4.174332 4.193070 2.874968 2.153641 1.095367 6.499624 6.511606 7.581270 7.586416 2.136997 4.648817 4.656455 2.340129 0.000000 3.110264 5.180567 5.183522 2.853162 4.168984 4.176152 2.858342 2.154144 1.095497 6.492765 6.497303 7.572336 7.574296 2.134950 4.648083 4.637265 2.319524 1.789101 0.000000 4.963621 2.170285 3.425777 4.092499 2.702959 4.598909 4.863885 5.054448 6.535715 1.087955 3.876577 2.142699 3.391061 7.555810 2.471048 5.557342 5.940176 6.834322 6.830516 0.000000 7.151506 3.425520 2.169924 4.863543 4.598787 2.702529 4.092127 6.297798 7.012074 3.876667 1.088039 3.391263 2.142988 8.514376 5.545957 2.497161 4.750154 6.854269 6.837864 4.964275 0.000000 7.226968 3.414848 3.894674 5.831247 4.600891 5.298929 6.119849 7.068211 8.418232 2.153792 3.398525 1.086138 2.151339 9.627257 4.760277 5.933513 7.176982 8.572296 8.564516 2.460829 4.284867 0.000000 8.090881 3.894563 3.414777 6.119782 5.298960 4.600817 5.831250 7.550310 8.607581 3.398466 2.153817 2.151258 1.086087 10.018805 5.913249 4.785742 6.720134 8.580366 8.567588 4.284523 2.461274 2.478073 0.000000 2.737753 6.501306 6.964797 4.210273 5.179432 6.255006 4.884998 2.825850 2.168710 7.585421 8.356792 8.872149 9.211490 1.094898 5.126558 6.921463 4.628503 2.487136 3.056921 7.571308 8.899964 9.727284 10.273613 0.000000 3.857354 7.168609 7.354290 4.738731 5.955807 6.386315 5.010643 3.503444 2.161271 8.401096 8.711513 9.600579 9.737664 1.094397 6.136744 6.841066 4.422983 2.471044 2.467586 8.551751 9.087470 10.541539 10.763101 1.774042 0.000000 2.743903 6.491181 6.952027 4.202190 5.171997 6.241566 4.873377 2.824034 2.168778 7.576101 8.342882 8.861104 9.198385 1.094864 5.122506 6.906840 4.617096 3.058402 2.485891 7.564255 8.884856 9.716865 10.259826 1.769914 1.774139 0.000000 2.1826441 0.3551696 0.3066475 -9.91332 -9.91293 -9.91280 -9.91200 -9.91193 -9.91152 -9.91148 -9.89943 -9.87537 -0.95253 -0.81902 -0.76966 -0.71893 -0.71265 -0.69124 -0.66367 -0.61076 -0.57227 -0.56369 -0.55275 -0.50061 -0.47763 -0.46161 -0.43761 -0.42238 -0.41915 -0.40768 -0.39004 -0.38162 -0.37516 -0.37118 -0.36059 -0.34012 -0.33937 -0.32784 -0.31149 -0.30648 -0.30198 -0.29882 -0.29601 -0.26841 -0.23911 -0.20308 -0.19558 -0.09850 -0.06749 -0.02397 -0.00735 0.06567 0.08649 0.09016 0.10360 0.11674 0.12163 0.12865 0.13355 0.13480 0.15360 0.16157 0.17292 0.17739 0.18500 0.19693 0.20293 0.20728 0.21220 0.22237 0.22428 0.23748 0.25046 0.25307 0.25704 0.27662 0.27695 0.28428 0.29573 0.29834 0.30949 0.31518 0.33533 0.34022 0.34925 0.35471 0.35937 0.36266 0.36512 0.37185 0.37771 0.38420 0.39180 0.40507 0.40685 0.41920 0.42543 0.43170 0.44334 0.44574 0.47255 0.48035 0.48861 0.50124 0.51417 0.54651 0.54787 0.56090 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74488 -9.97791 -9.92129 -9.91985 -9.91493 -9.91332 -9.91293 -9.91280 -9.91200 -9.91193 -9.91152 -9.91148 -9.89943 -9.87537 -0.95253 -0.81902 -0.76966 -0.71893 -0.71265 -0.69124 -0.66367 -0.61076 -0.57227 -0.56369 -0.55275 -0.50061 -0.47763 -0.46161 -0.43761 -0.42238 -0.41915 -0.40768 -0.39004 -0.38162 -0.37516 -0.37118 -0.36059 -0.34012 -0.33937 -0.32784 -0.31149 -0.30648 -0.30198 -0.29882 -0.29601 -0.26841 -0.23911 -0.20308 -0.19558 -0.09850 -0.06749 -0.02397 -0.00735 0.06567 0.08649 0.09016 0.10360 0.11674 0.12163 0.12865 0.13355 0.13480 0.15360 0.16157 0.17292 0.17739 0.18500 0.19693 0.20293 0.20728 0.21220 0.22237 0.22428 0.23748 0.25046 0.25307 0.25704 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13250 0.85919 0.97346 0.86329 1.33872 1.09094 0.95079 0.43527 0.22253 0.35255 1.17427 0.81373 0.75826 0.39425 0.94375 0.92967 0.77963 -0.10654 -0.27800 0.20761 1.17429 0.81377 0.76172 0.38110 0.94346 0.93224 0.77137 -0.08142 -0.30172 0.19713 1.17427 0.81377 0.75645 0.41307 0.92500 0.93508 0.79508 -0.08034 -0.29910 0.23043 1.17434 0.81383 0.75287 0.59171 0.92996 0.96733 0.72739 0.15407 0.24230 0.20823 1.17434 0.81393 0.75019 0.55711 0.93130 0.94267 0.75817 0.10772 0.17062 0.24512 1.17432 0.81392 0.74955 0.57203 0.94690 0.93924 0.75367 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2.512420 3.782670 5.804859 6.707650 2.842585 0.000000 6.513893 2.461079 2.853622 4.932496 3.774901 4.288072 5.127015 6.260478 7.544991 1.396069 2.456151 0.000000 7.099925 2.849563 2.459287 5.137068 4.276971 3.783610 4.921600 6.598730 7.689141 2.452182 1.397430 1.432510 0.000000 2.807376 6.381105 6.759752 3.957574 5.064271 5.936230 4.543583 2.563995 1.537807 7.565100 8.181636 8.821491 9.093460 0.000000 2.454071 2.196720 3.481999 2.150273 1.096597 3.928551 3.437747 2.661108 4.185564 2.756020 4.676926 4.145304 4.936284 5.092265 0.000000 5.844819 3.473320 2.185467 3.457167 3.928848 1.096586 2.163131 4.742787 5.042943 4.669300 2.740777 4.927751 4.131480 6.578874 5.025121 0.000000 4.070073 3.945803 3.449832 2.200453 3.442996 2.153902 1.094595 2.812693 2.641882 5.381404 4.663680 6.194466 5.892597 4.154138 4.338410 2.482528 0.000000 3.153075 5.220618 5.250596 2.848779 4.170511 4.232359 2.907201 2.156376 1.109850 6.557694 6.601968 7.645091 7.663081 2.189872 4.611118 4.736875 2.356347 0.000000 3.154845 5.218692 5.248171 2.847525 4.169200 4.229863 2.905077 2.156751 1.109732 6.555839 6.599325 7.642898 7.660542 2.189938 4.610395 4.734260 2.354391 1.766894 0.000000 4.972234 2.186758 3.477584 4.131398 2.731550 4.665915 4.922382 5.095479 6.569890 1.096371 3.938949 2.168819 3.450950 7.598300 2.526582 5.622200 6.001262 6.858403 6.856928 0.000000 7.272250 3.476394 2.186381 4.940158 4.663211 2.744305 4.131513 6.432128 7.143199 3.939179 1.096595 3.453158 2.168564 8.661733 5.631039 2.515114 4.827173 6.938916 6.936105 5.035544 0.000000 7.291142 3.455584 3.948860 5.909578 4.665497 5.383395 6.198059 7.166204 8.511511 2.165132 3.441325 1.095336 2.191152 9.729056 4.854718 6.005274 7.273153 8.645048 8.642923 2.503381 4.349303 0.000000 8.195606 3.945174 3.452887 6.208536 5.372639 4.673826 5.899499 7.680921 8.735706 3.437876 2.165018 2.190619 1.095681 10.159656 6.014677 4.838975 6.819757 8.673780 8.671116 4.348372 2.499925 2.512961 0.000000 2.762855 6.568303 7.072894 4.256387 5.213198 6.363316 4.999024 2.827277 2.188817 7.663048 8.495101 8.956525 9.326008 1.103311 5.101104 7.069342 4.726605 2.556514 3.109699 7.601634 9.038497 9.814958 10.401939 0.000000 3.901849 7.253073 7.475743 4.787307 6.000271 6.501207 5.122000 3.517654 2.186536 8.502243 8.869665 9.711579 9.874696 1.104875 6.125256 7.001653 4.519936 2.526570 2.526552 8.606128 9.245385 10.656869 10.917517 1.794459 0.000000 2.764824 6.566898 7.071271 4.255684 5.212245 6.361866 4.997991 2.827640 2.188893 7.661558 8.493232 8.954772 9.324081 1.103339 5.100485 7.067824 4.725859 3.109759 2.556831 7.600358 9.036550 9.813189 10.399885 1.773642 1.794411 0.000000 2.0876492 0.3452384 0.2973485 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5388 LenP2D= 18449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.68D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.782851051591 -576.869606396641 -0.086755345051 -576.945222585245 -0.075616188604 -574.626173004010 2.319049581236 -576.766282068111 -2.140109064101 -577.019336424059 -0.253054355949 -577.035853743687 -0.016517319627 -577.037848960756 -0.001995217070 -577.038053032174 -0.000204071418 -577.038060436823 -0.000007404649 -577.038061495643 -0.000001058820 -577.038018596639 0.000042899004 -577.038018744992 -0.000000148353 -577.038018700131 0.000000044861 -577.038018796687 -0.000000096556 -577.038018800732 -0.000000004045 -577.038018800998 -0.000000000266 -577.038018801012 -0.000000000014 -577.038018801023 -0.000000000011 -577.038018801 19 5.749332531642e+02 -2.934868183236e+03 9.866212245717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.40780310e-01 1.07551735e+00 -1.64111245e-04 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 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 -0.007573463 -0.029249771 -0.000007570 -0.006988473 -0.010424236 0.000000150 0.005371980 0.013037124 -0.000018196 0.001699398 -0.014573849 0.000007267 -0.007155394 -0.006558318 -0.000004173 -0.020631542 0.012133531 0.000032818 0.021795545 0.034171103 0.000050118 -0.024581627 0.007998824 0.000083803 0.002956201 -0.006490948 -0.000549212 0.019470767 -0.014613598 -0.000027978 0.022116673 0.004342687 -0.000027319 -0.007555773 -0.026275194 0.000007335 0.004946231 0.025789031 0.000016655 -0.002581393 -0.004318147 0.000244162 -0.004814377 -0.003466324 0.000006984 0.003757588 0.004600084 -0.000002179 -0.006523401 0.001082914 -0.000012599 0.003999994 0.008698703 0.003675817 0.004156149 0.008768044 -0.003317890 -0.003839186 -0.004803055 0.000006216 -0.001050459 0.005993632 0.000006616 0.004223518 -0.004633850 -0.000007162 0.006074690 0.002212638 -0.000011904 -0.001365060 -0.004441237 0.003328615 -0.004630734 0.005388631 -0.000003220 -0.001277853 -0.004368417 -0.003477152 0.034171103 0.009918415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.049436340923 -577.049459966678 -0.000023625755 -577.049455657624 0.000004309054 -577.049461925610 -0.000006267986 -577.049462191236 -0.000000265625 -577.049462208212 -0.000000016976 -577.049462213246 -0.000000005035 -577.049462213789 -0.000000000543 -577.049462213806 -0.000000000017 -577.049462213818 -0.000000000012 -577.049462214 10 5.740436143124e+02 -2.909631474860e+03 9.745428561822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750293 -9.985958 -9.929109 -9.927281 -9.922824 -9.919924 -9.919151 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0.615411 0.628789 0.649463 0.671233 0.707256 0.742952 0.754646 0.778828 0.779424 0.814985 0.836746 0.892579 0.898604 0.906728 0.932562 0.950545 0.959761 0.976406 0.993974 1.014491 1.047765 1.073115 1.087871 1.089128 1.098853 1.124131 1.149608 1.155881 1.181941 1.212501 1.276722 1.286630 1.354729 1.392830 1.436190 1.460220 1.670372 22.268224 22.455564 22.515222 22.558450 22.570321 22.573780 22.634210 22.658566 22.677657 22.690656 22.752360 22.756945 22.784970 41.546752 29.117152 15.956035 15.953840 15.953244 15.953402 15.954184 15.955801 15.954018 15.955116 15.954561 15.955007 15.952931 15.956162 15.957319 2.616876 1.490199 1.532534 1.613806 1.486142 1.590945 1.650657 1.492433 1.547013 1.493687 1.327812 1.600748 1.109162 1.316833 1.423897 1.360983 0.942049 1.267022 1.429225 1.298066 1.364366 1.805996 0.940700 1.385703 1.276721 1.331900 1.433453 1.490954 1.077501 1.467056 1.332072 1.146866 1.255930 1.263538 2.330190 1.634506 1.495313 1.552340 1.523892 1.732224 1.145199 1.088280 1.179617 1.201903 1.141268 1.684542 1.140264 1.181181 1.106471 1.350885 1.244068 1.288688 1.288485 1.360793 0.971447 1.404071 1.124001 1.321947 1.243268 1.171876 1.619618 1.435685 1.278612 1.507061 1.399400 1.303913 1.360246 1.435389 1.604608 1.291059 1.826419 1.887311 1.346022 2.134172 1.523596 1.508051 1.423938 1.797919 1.685241 1.800921 1.404452 2.413372 1.522141 1.951528 2.420000 2.207594 2.147222 1.517161 2.077274 1.902694 2.684641 1.484531 1.558935 2.878816 1.501460 2.409931 2.776105 1.918747 2.459305 2.220762 2.440590 2.831334 2.986907 2.605540 2.219231 2.242863 2.141458 2.640164 2.138966 2.518505 2.881146 3.028182 2.885232 2.893037 2.985112 2.913123 2.920820 2.922514 3.020404 3.023208 2.457629 2.920634 2.638702 2.705882 2.668126 2.915172 2.650460 2.834383 2.771331 2.712311 2.699379 2.776618 2.864938 2.854241 2.878871 5.143147 57.412140 57.410067 57.413833 57.400572 57.408765 57.405765 57.402382 57.379489 57.401633 57.397996 57.395063 57.393172 57.378690 105.844585 5.740436143124D+02 PT601.200S 2017-06-11T22:17:03.000+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 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 -0.219244 0.383360 0.408051 0.336301 -0.562036 -0.451157 -0.386946 0.106208 -0.483129 -0.420624 -0.420101 -0.247295 -0.243213 -0.693695 0.289000 0.242067 0.257314 0.230157 0.229082 0.250559 0.245954 0.238068 0.237663 0.231434 0.211355 0.230865 0.00000 -9.91992 -9.91915 -9.91786 -9.91724 -9.91696 -9.91672 -9.91623 -9.90727 -9.88208 -0.94483 -0.80550 -0.75914 -0.71292 -0.70783 -0.68309 -0.66333 -0.60499 -0.56888 -0.56195 -0.54602 -0.49766 -0.47218 -0.45822 -0.43933 -0.41522 -0.41317 -0.40676 -0.38632 -0.38227 -0.37613 -0.36242 -0.36177 -0.33817 -0.33451 -0.32849 -0.31453 -0.30803 -0.30038 -0.29749 -0.29325 -0.26567 -0.23335 -0.20590 -0.20033 -0.09932 -0.07065 -0.02949 -0.01380 0.05504 0.08355 0.08764 0.10087 0.11035 0.11721 0.12317 0.12477 0.13079 0.15268 0.15567 0.16462 0.16680 0.17709 0.19258 0.19282 0.19843 0.20739 0.21348 0.22039 0.23140 0.24859 0.24957 0.25505 0.26102 0.27393 0.28426 0.29487 0.29498 0.30489 0.31635 0.32402 0.32986 0.34818 0.34848 0.35348 0.35737 0.36313 0.36338 0.36943 0.38080 0.38427 0.39379 0.40235 0.40820 0.41825 0.42468 0.42820 0.44046 0.45574 0.46844 0.47916 0.48412 0.50960 0.52526 0.54386 0.54817 0.56641 0.59263 0.59858 0.61541 0.62879 0.64946 0.67123 0.70726 0.74295 0.75465 0.77883 0.77942 0.81498 0.83675 0.89258 0.89860 0.90673 0.93256 0.95054 0.95976 0.97641 0.99397 1.01449 1.04776 1.07312 1.08787 1.08913 1.09885 1.12413 1.14961 1.15588 1.18194 1.21250 1.27672 1.28663 1.35473 1.39283 1.43619 1.46022 1.67037 22.26822 22.45556 22.51522 22.55845 22.57032 22.57378 22.63421 22.65857 22.67766 22.69066 22.75236 22.75695 22.78497 41.54675 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85915 0.97604 0.86883 1.33512 1.07450 0.95429 0.44106 0.22561 0.35865 1.17435 0.81379 0.75401 0.45650 0.92692 0.91189 0.77001 -0.09415 -0.28553 0.21392 1.17437 0.81384 0.75771 0.44390 0.92639 0.91397 0.76003 -0.08299 -0.30808 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0.24325 0.51550 0.25240 0.51563 0.25356 0.50878 0.26029 0.51083 0.28036 0.50878 0.26042 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 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 -0.225813 0.358285 0.395606 0.302680 -0.545358 -0.431012 -0.366517 0.121625 -0.481608 -0.406508 -0.408629 -0.241454 -0.235053 -0.687062 0.284933 0.237728 0.245002 0.230811 0.230818 0.246829 0.241237 0.232106 0.230810 0.230929 0.208811 0.230802 0.00000 7.61365945e-01 1.09429908e+00 6.92142571e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9352 2.7814 0.0018 3.3884 -73.9250 -77.5054 -86.3451 -9.4430 -0.0044 0.0162 5.3335 1.7531 -7.0866 -9.4430 -0.0044 0.0162 67.6768 6.3176 0.1821 34.4047 25.3562 0.0965 -6.2099 -3.7132 0.0855 0.0562 -3783.1844 -676.8366 -106.5041 -81.8628 -1.0884 -22.9965 -0.2773 -1.0097 -0.4536 -788.1752 -725.4429 -150.9416 -0.0706 -0.3922 9.0666 0 -577.0494622 8.881E-9 1.258E-4 3.9653617,1.3033642,-5.2687259,-7.0206457,-0.0032611,0.012072 C01 [X(C13H12O1)] 0.7613659 1.0942991 0.0006921 @ 0.000137344 0.000158772 -0.000012175 0.000055591 0.000417711 0.000000754 -0.000240794 -0.000499096 -0.000000953 0.000249119 0.000125205 -0.000009728 -0.000041918 -0.000181508 0.000007065 0.000283965 0.000193608 0.000002397 -0.000452832 -0.000200871 -0.000003396 -0.000090626 -0.000090654 0.000011752 0.000053377 -0.000107277 0.000045611 0.000008263 -0.000140851 0.000000024 0.000001265 0.000195299 -0.000000762 -0.000049079 -0.000131698 -0.000000384 0.000089104 0.000132424 0.000000158 0.000091793 0.000173559 -0.000005489 0.000031137 0.000030261 -0.000000996 0.000007869 -0.000043046 -0.000001748 0.000046727 -0.000002246 0.000000440 -0.000078169 0.000009291 -0.000017143 -0.000062653 0.000020969 -0.000025454 -0.000001741 0.000032941 0.000000315 -0.000001723 -0.000035540 0.000000176 0.000018885 0.000083183 0.000000252 -0.000027769 -0.000085375 0.000000256 -0.000050278 0.000013129 -0.000032462 0.000065543 -0.000087732 0.000003637 -0.000042399 0.000019543 0.000037857 172.13849999999996 AuxInfo=1/0/N:14,9,13,12,11,10,6,7,5,3,2,4,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s1s4;s8;s2;s3;s10;s11s12;s9;s5;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000080587 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,9,13,12,11,10,6,7,5,3,2,4,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s1s4;s8;s2;s3;s10;s11s12;s9;s5;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29043.inp" -scrdir="/scratch/" chk=000080587-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 000080587 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 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 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 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 (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| 0.000498 0.000126 0.005652 0.001970 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.280515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.9955271496 164 384 164 49 49 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 26 26 26 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 0 172.13849999999996 AuxInfo=1/0/N:14,9,13,12,11,10,6,7,5,3,2,4,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s1s4;s8;s2;s3;s10;s11s12;s9;s5;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250743 0.000000 5.116809 1.451356 0.000000 2.411471 2.471419 2.867096 0.000000 2.823084 1.427663 2.480886 1.404413 0.000000 4.872199 2.482646 1.434892 2.461132 2.832264 0.000000 3.723090 2.851208 2.462381 1.439506 2.451571 1.393299 0.000000 1.266879 3.831861 4.372643 1.505964 2.500786 3.853318 2.582393 0.000000 2.438161 5.083959 5.301547 2.612760 3.888203 4.408589 3.015351 1.532891 0.000000 5.154538 1.435848 2.488153 3.791040 2.503868 3.790579 4.286832 5.003337 6.371719 0.000000 6.514005 2.484990 1.432905 4.299685 3.783510 2.512420 3.782670 5.804859 6.707649 2.842585 0.000000 6.513894 2.461080 2.853621 4.932497 3.774901 4.288073 5.127016 6.260478 7.544991 1.396069 2.456151 0.000000 7.099925 2.849563 2.459286 5.137069 4.276972 3.783611 4.921600 6.598731 7.689141 2.452182 1.397430 1.432509 0.000000 2.807377 6.381106 6.759753 3.957574 5.064271 5.936230 4.543583 2.563996 1.537807 7.565100 8.181636 8.821492 9.093460 0.000000 2.454071 2.196720 3.481999 2.150272 1.096596 3.928550 3.437746 2.661107 4.185564 2.756020 4.676925 4.145305 4.936284 5.092265 0.000000 5.844819 3.473320 2.185468 3.457168 3.928849 1.096586 2.163132 4.742787 5.042943 4.669300 2.740777 4.927751 4.131481 6.578874 5.025121 0.000000 4.070073 3.945802 3.449832 2.200453 3.442996 2.153902 1.094594 2.812693 2.641882 5.381403 4.663679 6.194466 5.892597 4.154139 4.338409 2.482528 0.000000 3.153075 5.220618 5.250596 2.848779 4.170511 4.232358 2.907201 2.156377 1.109850 6.557694 6.601968 7.645092 7.663081 2.189872 4.611118 4.736875 2.356347 0.000000 3.154845 5.218692 5.248172 2.847525 4.169200 4.229863 2.905077 2.156751 1.109732 6.555839 6.599324 7.642899 7.660542 2.189938 4.610395 4.734261 2.354391 1.766894 0.000000 4.972235 2.186759 3.477584 4.131398 2.731550 4.665915 4.922382 5.095479 6.569890 1.096372 3.938949 2.168819 3.450950 7.598300 2.526582 5.622200 6.001262 6.858404 6.856928 0.000000 7.272251 3.476394 2.186381 4.940158 4.663212 2.744305 4.131513 6.432129 7.143199 3.939180 1.096596 3.453158 2.168565 8.661734 5.631038 2.515114 4.827172 6.938916 6.936105 5.035545 0.000000 7.291143 3.455585 3.948860 5.909578 4.665497 5.383395 6.198060 7.166204 8.511511 2.165133 3.441325 1.095336 2.191152 9.729057 4.854718 6.005275 7.273152 8.645048 8.642924 2.503381 4.349303 0.000000 8.195606 3.945175 3.452887 6.208537 5.372640 4.673827 5.899500 7.680922 8.735707 3.437877 2.165019 2.190619 1.095682 10.159657 6.014677 4.838975 6.819758 8.673781 8.671117 4.348372 2.499925 2.512961 0.000000 2.762855 6.568303 7.072894 4.256386 5.213198 6.363316 4.999024 2.827277 2.188817 7.663048 8.495100 8.956525 9.326008 1.103311 5.101104 7.069342 4.726606 2.556514 3.109698 7.601634 9.038497 9.814958 10.401940 0.000000 3.901848 7.253074 7.475744 4.787307 6.000271 6.501207 5.122000 3.517654 2.186535 8.502243 8.869665 9.711579 9.874696 1.104875 6.125256 7.001653 4.519937 2.526570 2.526551 8.606128 9.245386 10.656869 10.917517 1.794459 0.000000 2.764823 6.566898 7.071271 4.255683 5.212245 6.361866 4.997990 2.827640 2.188893 7.661557 8.493231 8.954772 9.324081 1.103338 5.100485 7.067824 4.725859 3.109759 2.556830 7.600358 9.036550 9.813189 10.399885 1.773643 1.794411 0.000000 C13H12O 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 0 172.13849999999996 AuxInfo=1/0/N:14,9,13,12,11,10,6,7,5,3,2,4,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s1s4;s8;s2;s3;s10;s11s12;s9;s5;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0876493 0.3452384 0.2973485 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= 5886 NPrTT= 30220 LenC2= 5388 LenP2D= 18449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.68D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.807594478061 -576.887160601726 -0.079566123664 -576.947871141934 -0.060710540209 -576.556509871792 0.391361270143 -577.018475890946 -0.461966019154 -577.049294984748 -0.030819093802 -577.049453228513 -0.000158243765 -577.049485801034 -0.000032572521 -577.049497699209 -0.000011898175 -577.049461931004 0.000035768205 -577.049461197451 0.000000733553 -577.049462202370 -0.000001004919 -577.049462186076 0.000000016293 -577.049462215479 -0.000000029403 -577.049462217281 -0.000000001802 -577.049462217344 -0.000000000063 -577.049462217360 -0.000000000015 -577.049462217 17 5.740436132484e+02 -2.909631439252e+03 9.745428366371e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.96D-15 1.23D-09 XBig12= 6.83D+02 1.58D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.96D-15 1.23D-09 XBig12= 1.48D+02 2.10D+00. 78 vectors produced by pass 2 Test12= 6.96D-15 1.23D-09 XBig12= 6.78D-01 1.08D-01. 78 vectors produced by pass 3 Test12= 6.96D-15 1.23D-09 XBig12= 2.89D-04 2.28D-03. 54 vectors produced by pass 4 Test12= 6.96D-15 1.23D-09 XBig12= 4.99D-08 2.96D-05. 10 vectors produced by pass 5 Test12= 6.96D-15 1.23D-09 XBig12= 1.00D-11 2.74D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.23D-09 XBig12= 2.29D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 378 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.898 5.135 144.047 -0.034 -0.009 64.695 465.378 4.319 329.562 -0.126 -0.011 99.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1036.200S 2017-06-11T22:21:46.000+02:00 -18.75029 -9.98596 -9.92911 -9.92728 -9.92282 -9.91992 -9.91915 -9.91786 -9.91724 -9.91696 -9.91672 -9.91623 -9.90727 -9.88208 -0.94483 -0.80550 -0.75914 -0.71292 -0.70783 -0.68309 -0.66333 -0.60499 -0.56888 -0.56195 -0.54602 -0.49766 -0.47218 -0.45822 -0.43933 -0.41522 -0.41317 -0.40676 -0.38632 -0.38227 -0.37613 -0.36242 -0.36177 -0.33817 -0.33451 -0.32849 -0.31453 -0.30803 -0.30038 -0.29749 -0.29325 -0.26567 -0.23335 -0.20590 -0.20033 -0.09932 -0.07065 -0.02949 -0.01380 0.05504 0.08355 0.08764 0.10087 0.11035 0.11721 0.12317 0.12477 0.13079 0.15268 0.15567 0.16462 0.16680 0.17709 0.19258 0.19282 0.19843 0.20739 0.21348 0.22039 0.23140 0.24859 0.24957 0.25505 0.26102 0.27393 0.28426 0.29487 0.29498 0.30489 0.31635 0.32402 0.32986 0.34818 0.34848 0.35348 0.35737 0.36313 0.36338 0.36943 0.38080 0.38427 0.39379 0.40235 0.40820 0.41825 0.42468 0.42820 0.44046 0.45574 0.46844 0.47916 0.48412 0.50960 0.52526 0.54386 0.54817 0.56641 0.59263 0.59858 0.61541 0.62879 0.64946 0.67123 0.70726 0.74295 0.75465 0.77883 0.77942 0.81498 0.83675 0.89258 0.89860 0.90673 0.93256 0.95054 0.95976 0.97641 0.99397 1.01449 1.04777 1.07312 1.08787 1.08913 1.09885 1.12413 1.14961 1.15588 1.18194 1.21250 1.27672 1.28663 1.35473 1.39283 1.43619 1.46022 1.67037 22.26822 22.45556 22.51522 22.55845 22.57032 22.57378 22.63421 22.65857 22.67766 22.69066 22.75236 22.75695 22.78497 41.54675 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 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 -0.225812 0.358285 0.395606 0.302679 -0.545357 -0.431011 -0.366517 0.121625 -0.481608 -0.406508 -0.408630 -0.241454 -0.235053 -0.687061 0.284933 0.237728 0.245002 0.230811 0.230818 0.246829 0.241237 0.232106 0.230809 0.230929 0.208812 0.230802 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 O C C C C C C C C C C C C C -0.225812 0.358285 0.395606 0.302679 -0.260424 -0.193283 -0.121515 0.121625 -0.019979 -0.159678 -0.167392 -0.009349 -0.004244 -0.016519 0.00000 -7.61231678e-01 1.09439270e+00 1.16783496e-03 2.42897921e+02 5.13487404e+00 1.44046838e+02 -3.37475398e-02 -8.74207644e-03 6.46950923e+01 0.0004 0.0006 0.0008 2.9362 11.3536 17.1935 35.4208 75.8223 97.2369 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 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 35.2402 75.7558 97.2229 125.3917 183.1410 197.8747 245.8094 254.9545 287.9739 353.3886 390.9481 465.9481 484.2948 490.6943 512.9864 560.0293 568.2689 626.2129 657.6662 701.9503 756.7902 758.7638 787.1320 804.6711 828.7212 836.0699 885.1443 929.9156 950.7442 970.7710 983.5451 985.0254 997.4961 1021.2953 1030.1195 1068.1790 1087.5708 1130.9360 1164.3018 1174.7737 1181.3981 1236.6054 1242.2809 1261.3840 1274.9532 1326.1733 1355.5519 1396.7877 1410.5598 1423.2689 1433.0082 1437.4484 1463.2473 1469.7541 1478.2651 1513.7011 1565.4989 1588.9729 1606.6406 1641.0571 2963.6693 2996.5358 3009.9721 3092.5599 3101.0961 3122.4910 3125.7240 3129.5848 3137.3340 3145.0371 3156.1363 3163.5164 4.4444 2.3061 3.1195 4.0015 2.9523 1.3524 3.5320 4.7681 4.1121 5.1973 3.0726 2.9694 2.6759 4.9641 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