Gaussian 09 GINC-KIMIK2020 CBGUSER 000136068 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:8,10,6,5,3,7,9,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:18OC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s1s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16537.inp" -scrdir="/scratch/" chk=000136068.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 000136068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 4 9 3 4 5 6 11 12 7 8 13 9 14 10 15 10 16 17 18 1.3784 1.3757 1.505 1.4027 1.3999 1.4948 1.0961 1.0962 1.3959 1.3958 1.087 1.3373 1.0851 1.3941 1.0865 1.3947 1.0862 1.0807 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 2 6 6 11 1 1 2 2 2 8 3 3 9 4 4 10 5 5 10 1 1 6 7 7 8 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 4 5 5 6 11 12 11 12 12 2 7 7 8 13 13 9 14 14 10 15 15 10 16 16 6 17 17 8 18 18 117.7968 120.6174 120.2747 119.1078 112.4059 109.1986 109.192 108.7974 108.7995 108.365 122.5424 116.848 120.6096 120.2805 120.3236 119.396 121.3131 118.7051 119.9817 119.7682 120.5588 119.673 120.1551 119.9129 119.932 125.3243 110.9372 123.7385 120.0788 119.974 119.9472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 11 11 12 12 1 1 2 2 2 2 13 13 3 3 14 14 4 4 15 15 5 5 16 16 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 7 6 17 6 11 12 6 11 12 1 7 1 7 8 13 8 13 9 14 9 14 9 14 10 15 10 15 10 16 10 16 1 17 1 17 8 18 8 18 7 18 7 18 0.014 -179.9903 -0.041 179.9759 -0.049 120.7898 -120.8859 179.9873 -59.1739 59.1504 0.0317 -179.9639 179.9957 0.0002 179.9688 -0.0203 0.0046 -179.9845 0.0253 -179.9713 -121.0437 58.9596 121.0875 -58.9091 179.9994 0.0075 -0.0048 -179.9966 -0.0047 -180.0 179.9845 -0.0107 0.0194 -179.9996 -179.984 -0.003 0.0047 -179.9967 179.9966 -0.0047 0.0 -179.9986 179.9953 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2840 LenP2D= 10587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.77D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00921 0.01448 0.01624 0.01900 0.02070 0.02117 0.02132 0.02151 0.02155 0.02158 0.02163 0.02252 0.02689 0.04618 0.06796 0.09931 0.11062 0.14098 0.16000 0.16000 0.16001 0.16037 0.16133 0.20136 0.22083 0.22442 0.22753 0.24106 0.24771 0.30056 0.31989 0.34112 0.34159 0.35166 0.35242 0.35274 0.35291 0.35394 0.35938 0.38641 0.40660 0.42053 0.45210 0.46234 0.46669 0.48738 0.49415 0.56579 RFO step: Lambda=-5.25375203D-07. 1 2 0.00025833 0.00000005 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.68400 2.66734 2.88702 2.67961 2.67407 2.86434 2.09882 2.09881 2.66643 2.66866 2.07414 2.55882 2.06863 2.66457 2.06776 2.67473 2.06932 2.06316 2.07002 2.04094 2.11861 2.11567 2.04891 1.94638 1.91674 1.91676 1.92118 1.92121 1.83862 2.14029 2.01417 2.12873 2.12335 2.07031 2.08953 2.14424 2.07742 2.06152 2.08459 2.07294 2.12565 2.08799 2.09600 2.09919 2.17591 1.92176 2.18551 2.09280 2.08913 2.10126 0.00024 -3.14135 -0.00024 3.14135 -0.00034 2.13418 -2.13490 3.14129 -1.00738 1.00672 0.00006 -3.14154 -3.14156 0.00002 3.14154 -0.00005 -0.00003 3.14158 0.00034 -3.14130 -2.13161 1.00992 2.13234 -1.00930 3.14158 -0.00001 -0.00001 3.14159 0.00001 -3.14158 3.14159 0.00000 -0.00007 3.14153 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00018 0.00000 -0.00012 -0.00013 0.00013 -0.00007 -0.00010 -0.00010 0.00003 -0.00015 -0.00007 0.00006 -0.00005 -0.00014 0.00001 0.00016 0.00001 -0.00004 -0.00007 -0.00006 0.00002 -0.00007 0.00005 0.00006 -0.00001 -0.00001 -0.00004 -0.00004 0.00005 0.00001 -0.00005 0.00005 -0.00014 0.00012 0.00001 -0.00003 -0.00001 0.00005 -0.00004 0.00009 -0.00005 0.00010 -0.00006 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 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 0.00000 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 0.00029 0.00022 -0.00012 -0.00010 0.00003 -0.00014 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00007 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00020 0.00005 0.00006 -0.00011 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00007 0.00005 -0.00014 0.00009 0.00006 -0.00005 -0.00001 0.00009 0.00005 -0.00013 -0.00001 -0.00012 0.00013 0.00002 -0.00001 0.00000 0.00002 -0.00012 0.00010 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00006 -0.00031 -0.00022 0.00029 -0.00012 -0.00029 -0.00029 0.00006 -0.00029 -0.00018 0.00016 -0.00013 -0.00027 0.00006 0.00038 0.00004 -0.00009 -0.00020 -0.00013 0.00004 -0.00031 0.00027 0.00015 -0.00002 -0.00002 -0.00031 -0.00032 0.00053 0.00002 -0.00018 0.00016 -0.00062 0.00065 -0.00003 -0.00016 -0.00015 0.00032 -0.00019 0.00057 -0.00038 0.00048 -0.00030 -0.00017 0.00009 -0.00005 -0.00004 -0.00010 0.00033 -0.00023 -0.00003 -0.00003 0.00003 0.00002 0.00004 -0.00027 0.00036 0.00003 -0.00027 0.00035 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00009 0.00011 -0.00019 -0.00017 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00055 0.00016 -0.00043 -0.00032 0.00032 -0.00025 -0.00029 -0.00028 0.00006 -0.00035 -0.00018 0.00009 -0.00012 -0.00031 0.00004 0.00035 0.00002 -0.00010 -0.00021 -0.00033 0.00009 -0.00025 0.00017 0.00016 -0.00001 -0.00001 -0.00029 -0.00030 0.00047 0.00006 -0.00032 0.00026 -0.00056 0.00061 -0.00004 -0.00008 -0.00011 0.00019 -0.00021 0.00045 -0.00025 0.00049 -0.00032 -0.00018 0.00010 -0.00016 0.00006 -0.00014 0.00037 -0.00022 -0.00003 -0.00003 0.00003 0.00002 0.00004 -0.00023 0.00032 0.00003 -0.00024 0.00032 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00006 0.00008 -0.00017 -0.00015 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 2.68455 2.66750 2.88658 2.67929 2.67439 2.86408 2.09853 2.09852 2.66648 2.66831 2.07396 2.55891 2.06851 2.66426 2.06780 2.67508 2.06934 2.06305 2.06981 2.04061 2.11869 2.11541 2.04908 1.94654 1.91673 1.91674 1.92088 1.92091 1.83908 2.14035 2.01385 2.12898 2.12278 2.07091 2.08949 2.14417 2.07731 2.06171 2.08439 2.07340 2.12540 2.08849 2.09569 2.09901 2.17601 1.92160 2.18558 2.09265 2.08950 2.10104 0.00021 -3.14137 -0.00022 3.14137 -0.00029 2.13395 -2.13458 3.14132 -1.00762 1.00704 0.00006 -3.14155 -3.14156 0.00002 3.14154 -0.00004 -0.00003 3.14158 0.00029 -3.14133 -2.13156 1.01000 2.13218 -1.00945 3.14158 -0.00001 0.00000 -3.14159 0.00001 -3.14158 3.14159 0.00000 -0.00005 3.14155 3.14158 -0.00001 -0.00002 3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000055 0.000923 0.000258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.996156e-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 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 4 9 3 4 5 6 11 12 7 8 13 9 14 10 15 10 16 17 18 1.4203 1.4115 1.5277 1.418 1.4151 1.5157 1.1106 1.1106 1.411 1.4122 1.0976 1.3541 1.0947 1.41 1.0942 1.4154 1.095 1.0918 1.0954 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 4 3 3 4 2 2 2 6 6 11 1 1 2 2 2 8 3 3 9 4 4 10 5 5 10 1 1 6 7 7 8 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 4 5 5 6 11 12 11 12 12 2 7 7 8 13 13 9 14 14 10 15 15 10 16 16 6 17 17 8 18 18 116.9373 121.3872 121.2188 117.394 111.5195 109.821 109.822 110.0753 110.0771 105.345 122.6295 115.4035 121.967 121.659 118.6199 119.7212 122.8561 119.0274 118.1165 119.4384 118.771 121.7906 119.6333 120.0921 120.2746 124.6705 110.1087 125.2208 119.9084 119.6985 120.3931 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 4 4 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 11 11 12 12 1 1 2 2 2 2 13 13 3 3 14 14 4 4 15 15 5 5 16 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 7 6 17 6 11 12 6 11 12 1 7 1 7 8 13 8 13 9 14 9 14 9 14 10 15 10 15 10 16 10 16 1 17 1 17 8 18 8 18 7 18 7 0.0138 -179.9858 -0.014 179.986 -0.0192 122.2793 -122.3208 179.9826 -57.7188 57.681 0.0036 -179.9968 -179.9982 0.0014 179.9968 -0.0026 -0.0015 179.9992 0.0197 -179.9834 -122.1325 57.8644 122.1744 -57.8287 179.9993 -0.0006 -0.0004 -180.0002 0.0006 -179.9995 179.9999 -0.0002 -0.0038 179.9962 179.9993 -0.0007 -0.0006 179.9994 179.9992 -0.0008 0.0005 -179.9995 -179.9995 -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 0 124.09570000000001 AuxInfo=1/0/N:8,10,6,5,3,7,9,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:18OC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s1s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.438787 0.000000 2.913713 1.504982 0.000000 1.378397 1.402702 2.526434 0.000000 3.697304 1.399886 2.519708 2.416129 0.000000 2.410029 2.492899 1.494840 2.794641 3.800566 0.000000 2.363549 2.431051 3.811409 1.395875 2.794528 4.188699 0.000000 4.163230 2.424540 3.803803 2.786113 1.395789 4.914801 2.416078 0.000000 1.375669 2.774683 2.469973 2.358177 4.173518 1.337295 3.617648 4.992037 0.000000 3.646957 2.802259 4.307241 2.413340 2.418492 5.069935 1.394074 1.394666 4.770798 0.000000 3.664215 2.133414 1.096138 3.234764 2.803851 2.119439 4.428592 4.121468 3.173634 4.780484 0.000000 3.664873 2.133345 1.096158 3.235262 2.803600 2.119481 4.429224 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-0.00117 0.00584 -0.00503 0.00687 -0.00592 -0.03342 -0.03235 -0.00377 0.08094 0.00014 -0.00354 0.04662 -0.00023 0.13521 -0.06642 -0.06749 0.00015 0.10193 0.06995 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00007 0.37210 -0.00012 -0.54555 -0.15357 0.41756 -0.16304 0.48676 0.38074 -0.23092 -0.36738 0.68833 -0.46573 0.00046 -0.65670 0.75788 0.00084 -0.11092 -0.00014 -0.33793 -0.64614 -0.00177 -0.40309 -0.55805 -0.00192 -0.30132 -0.91749 -1.65866 0.01140 2.41682 0.11951 0.00055 0.73631 -0.00088 -0.48920 0.36391 -0.00565 0.64520 -0.00008 0.61403 0.12945 0.99297 -3.43499 0.01590 -0.96922 1.00629 0.43323 -0.74867 0.69865 -0.00143 -0.21015 0.03861 -0.20452 0.36765 -0.77493 -0.87947 -0.14931 0.85996 -0.16993 0.00428 -2.15856 0.19594 1.75612 -2.52251 0.30002 1.43535 -1.41991 -2.47161 -0.35292 -0.09996 -0.01781 -0.11001 -0.04174 -0.05147 0.02289 0.00087 -0.05654 -0.02976 -0.04883 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13220 0.85946 0.94307 0.87856 0.99186 1.20494 1.28595 0.11898 0.35925 0.45669 1.17429 0.81400 0.75214 0.35462 0.92331 0.90391 0.79750 -0.09031 -0.18400 0.22966 1.17416 0.81421 0.72565 0.64454 0.87263 0.91070 0.94047 0.06229 0.15415 0.22066 1.17434 0.81383 0.77029 0.31622 0.82364 0.91690 0.83592 -0.01910 0.04827 0.19905 1.17435 0.81405 0.75211 0.53834 0.92329 0.94298 0.76961 0.01322 0.19873 0.24405 1.17430 0.81428 0.74409 0.46163 0.91984 0.91079 0.80880 0.11113 -0.01084 0.27838 1.17431 0.81407 0.75175 0.51995 0.91613 0.94954 0.78117 0.02874 0.17480 0.24434 1.17436 0.81414 0.75339 0.51047 0.93873 0.92442 0.76867 0.12191 0.00468 0.24476 1.17439 0.81414 0.76912 0.42122 0.79706 0.95216 0.82920 0.08226 0.11528 0.23113 1.17438 0.81414 0.75571 0.51260 0.93742 0.92756 0.76170 0.09864 -0.00901 0.24261 0.51518 0.25070 0.51518 0.25076 0.52024 0.23983 0.51538 0.25957 0.51567 0.22701 0.52057 0.24770 0.52001 0.23730 0.52006 0.24481 -0.1726 1.3696 0.0005 1.3804 -49.6801 -53.6556 -62.2236 -1.7548 0.0012 0.0014 5.5063 1.5308 -7.0372 -1.7548 0.0012 0.0014 -1.1971 -0.6558 0.0018 4.6066 -4.6964 -0.0036 -2.1352 -1.0800 -0.0009 -0.0041 -1034.8288 -484.5340 -73.9953 16.9129 0.0173 0.6769 -0.0054 -0.0078 0.0059 -248.8626 -234.8309 -100.7277 0.0056 0.0059 0.8257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:8,10,6,5,3,7,9,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:18OC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s1s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.489958 0.000000 2.981464 1.527743 0.000000 1.420313 1.417991 2.569284 0.000000 3.748545 1.415056 2.564641 2.420645 0.000000 2.449550 2.516013 1.515741 2.829307 3.847350 0.000000 2.393264 2.473910 3.875805 1.411013 2.816727 4.237254 0.000000 4.227196 2.468679 3.870941 2.809268 1.412194 4.980945 2.445770 0.000000 1.411496 2.825057 2.521503 2.413708 4.237891 1.354070 3.676719 5.075802 0.000000 3.696895 2.854863 4.382605 2.436153 2.444237 5.134902 1.410029 1.415406 4.848302 0.000000 3.759897 2.172151 1.110649 3.300398 2.857176 2.164883 4.515729 4.197818 3.251089 4.872972 0.000000 3.760285 2.172157 1.110640 3.300637 2.856941 2.164901 4.515937 4.197690 3.251329 4.873030 1.766330 0.000000 4.646845 2.166792 2.754085 3.415283 1.097588 4.227621 3.914315 2.176216 4.897889 3.438457 2.774282 2.773813 0.000000 3.415513 3.529153 2.259645 3.922538 4.781722 1.094672 5.328612 5.995069 2.104493 6.219919 2.614957 2.614781 5.001001 0.000000 2.567475 3.449940 4.731085 2.162056 3.910462 4.813589 1.094210 3.449715 3.974445 2.193421 5.405436 5.405724 5.008013 5.869971 0.000000 5.322112 3.455737 4.742071 3.904286 2.178098 5.966495 3.439721 1.095038 6.147627 2.182947 4.946784 4.946569 2.505406 6.941055 4.361867 0.000000 2.060077 3.908911 3.544296 3.340197 5.317891 2.175013 4.453160 6.092467 1.091776 5.730803 4.201816 4.202041 5.989315 2.500692 4.526553 7.176263 0.000000 4.564673 3.950260 5.478000 3.428766 3.440438 6.194297 2.172222 2.184518 5.810920 1.095405 5.948015 5.948084 4.347994 7.284597 2.529271 2.521663 6.623825 0.000000 2.8919672 1.1931358 0.8491190 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2837 LenP2D= 10537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.30D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -422.233218856681 -422.276787788204 -0.043568931523 -422.353703918230 -0.076916130027 -422.111349777666 0.242354140564 -422.362495495806 -0.251145718139 -422.389648017999 -0.027152522193 -422.390039610030 -0.000391592032 -422.390075015588 -0.000035405557 -422.390077537588 -0.000002522000 -422.390120269952 -0.000042732364 -422.390120379255 -0.000000109303 -422.390120456357 -0.000000077102 -422.390120578632 -0.000000122275 -422.390120586104 -0.000000007472 -422.390120586695 -0.000000000590 -422.390120586707 -0.000000000012 -422.390120586708 -0.000000000001 -422.390120587 17 4.208595072427e+02 -1.954992196926e+03 6.259533240281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24062550. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.78936981e-02 5.38835923e-01 1.83274944e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001609275 -0.024831302 -0.000011043 -0.005516894 0.005554704 0.000041580 -0.002680613 0.003954050 -0.000031808 0.015992559 0.007362843 0.000000665 0.001113810 0.000485609 -0.000001841 -0.001391395 0.007645851 -0.000013998 0.002908695 -0.012263579 -0.000015398 0.011162636 0.009541727 -0.000002962 -0.020983177 -0.005209068 0.000017741 0.007168525 -0.005769904 0.000001690 0.000217879 0.009367099 0.003940551 0.000204086 0.009365865 -0.003915545 -0.002148134 0.006534351 -0.000005889 -0.005975041 0.000464633 -0.000005510 -0.003497686 -0.005441872 0.000004635 0.005568473 0.003171406 -0.000000827 -0.005535074 -0.006064103 -0.000003688 0.005000626 -0.003868310 0.000001646 0.024831302 0.006779174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.395946307047 -422.395966293640 -0.000019986592 -422.395967343894 -0.000001050254 -422.395986190537 -0.000018846643 -422.395987835368 -0.000001644831 -422.395987868128 -0.000000032760 -422.395987872387 -0.000000004259 -422.395987872866 -0.000000000479 -422.395987872915 -0.000000000049 -422.395987872924 -0.000000000009 -422.395987873 10 4.202473898790e+02 -1.940371384764e+03 6.190500742693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24061562. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.804159 -9.965427 -9.955488 -9.920364 -9.915231 -9.909052 -9.908047 -9.906730 -9.905408 -9.905100 -0.985877 -0.781622 -0.734564 -0.690687 -0.673095 -0.609637 -0.576088 -0.552225 -0.492061 -0.461190 -0.454139 -0.413818 -0.401076 -0.397739 -0.387367 -0.361675 -0.357459 -0.352913 -0.326550 -0.311971 -0.303946 -0.284413 -0.235804 -0.224084 -0.181811 -0.041570 -0.039927 0.002857 0.060551 0.096245 0.103410 0.115540 0.121641 0.132228 0.136255 0.145053 0.160023 0.162994 0.184328 0.204409 0.205154 0.223385 0.230766 0.254213 0.267175 0.283018 0.291500 0.291914 0.310614 0.317785 0.335229 0.348738 0.354782 0.358686 0.372441 0.374915 0.379139 0.388163 0.400247 0.410360 0.418335 0.422574 0.431102 0.451393 0.469433 0.507133 0.510409 0.556403 0.573931 0.609607 0.621734 0.625678 0.664139 0.705500 0.723109 0.743785 0.808582 0.851613 0.869583 0.889790 0.936153 0.942159 0.947423 0.983232 1.027930 1.077206 1.090654 1.110614 1.155012 1.160915 1.192597 1.239215 1.287996 1.411840 1.464338 1.742119 22.287817 22.417531 22.532239 22.574428 22.608244 22.657915 22.671604 22.690943 22.777843 41.536404 29.115655 15.955370 15.957142 15.955108 15.957163 15.956174 15.954912 15.954547 15.956015 15.956404 2.547868 1.548002 1.551391 1.713430 1.663977 1.608941 1.690763 1.440824 1.523727 1.251579 1.287181 1.302359 1.031637 1.433091 1.392234 1.392843 1.453439 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13231 0.85937 0.94747 0.89964 0.97435 1.18038 1.28498 0.14911 0.36651 0.46711 1.17434 0.81404 0.75131 0.38109 0.91336 0.89363 0.79239 -0.09650 -0.19766 0.23225 1.17422 0.81424 0.72318 0.67091 0.85939 0.90007 0.93282 0.06850 0.15690 0.21252 1.17443 0.81384 0.76867 0.37228 0.80814 0.90156 0.82668 -0.01719 0.02758 0.20649 1.17438 0.81407 0.75150 0.55612 0.91403 0.93572 0.76516 0.00754 0.19281 0.24913 1.17434 0.81431 0.74482 0.47380 0.91217 0.90029 0.80420 0.10764 -0.01870 0.28310 1.17435 0.81410 0.75157 0.53692 0.90598 0.94367 0.77731 0.03331 0.16318 0.24749 1.17440 0.81417 0.75295 0.52410 0.93047 0.91389 0.76567 0.11931 0.00979 0.24919 1.17448 0.81415 0.77034 0.44712 0.78080 0.93922 0.82074 0.07924 0.11009 0.23783 1.17442 0.81417 0.75538 0.52944 0.92954 0.91814 0.75613 0.09976 -0.00737 0.24658 0.50921 0.25896 0.50922 0.25897 0.51588 0.25326 0.51131 0.27271 0.51147 0.23410 0.51595 0.25619 0.51407 0.24633 0.51563 0.25358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C H H H H H H H H -0.261220 0.341748 -0.512743 0.117528 -0.360462 -0.195983 -0.347892 -0.253937 -0.174008 -0.216204 0.231829 0.231816 0.230861 0.215984 0.254436 0.227860 0.239593 0.230792 0.00000 -6.90276423e-02 5.78595696e-01 -2.36640456e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1755 1.4706 -0.0001 1.4811 -49.1559 -53.4708 -62.8061 -1.7997 0.0005 0.0010 5.9884 1.6735 -7.6619 -1.7997 0.0005 0.0010 -2.5058 0.6266 -0.0092 4.0853 -5.0644 -0.0089 -2.2639 -0.8744 -0.0048 -0.0017 -1056.1150 -496.6324 -75.1694 20.3137 0.0122 -0.4317 -0.0099 -0.0070 -0.0071 -255.2055 -242.5970 -103.9848 0.0000 0.0018 0.7671 0 -422.3959879 7.665E-9 1.12E-4 4.4522069,1.2442115,-5.6964184,-1.3380536,0.0003941,0.0007555 C01 [X(C9H8O1)] -0.0690276 0.5785957 -0.0000237 @ -0.000135992 -0.000163836 -0.000001331 -0.000159765 -0.000265340 0.000000001 0.000113718 0.000097265 0.000001335 0.000144523 0.000347407 0.000000585 0.000188110 0.000279369 0.000000247 -0.000070551 0.000118846 0.000000676 0.000011206 0.000029213 0.000000016 -0.000241466 0.000117075 -0.000000280 0.000019244 -0.000039757 0.000000212 -0.000011750 -0.000336032 0.000000647 -0.000011574 -0.000106766 -0.000048337 -0.000011664 -0.000107222 0.000046297 0.000054675 -0.000069685 0.000000109 0.000057864 0.000012509 0.000000412 0.000062985 -0.000018292 -0.000000138 0.000002382 0.000008238 0.000000021 0.000030745 0.000023626 -0.000000199 -0.000042690 0.000073383 -0.000000273 124.09570000000001 AuxInfo=1/0/N:8,10,6,5,3,7,9,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:18OC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s1s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000136068 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:8,10,6,5,3,7,9,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:18OC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s1s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24872.inp" -scrdir="/scratch/" chk=000136068-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000338 0.000112 0.001561 0.000486 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.587593e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 478.6779263769 116 272 116 35 35 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:8,10,6,5,3,7,9,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:18OC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s1s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.489958 0.000000 2.981464 1.527743 0.000000 1.420313 1.417991 2.569284 0.000000 3.748545 1.415056 2.564641 2.420645 0.000000 2.449550 2.516013 1.515741 2.829308 3.847350 0.000000 2.393264 2.473910 3.875805 1.411013 2.816727 4.237254 0.000000 4.227196 2.468678 3.870941 2.809268 1.412194 4.980945 2.445770 0.000000 1.411496 2.825058 2.521503 2.413709 4.237891 1.354070 3.676719 5.075802 0.000000 3.696894 2.854862 4.382605 2.436152 2.444237 5.134902 1.410029 1.415407 4.848302 0.000000 3.759897 2.172151 1.110648 3.300397 2.857176 2.164882 4.515729 4.197817 3.251088 4.872972 0.000000 3.760285 2.172158 1.110641 3.300637 2.856942 2.164900 4.515937 4.197690 3.251329 4.873030 1.766330 0.000000 4.646845 2.166792 2.754085 3.415283 1.097588 4.227621 3.914315 2.176216 4.897890 3.438456 2.774283 2.773813 0.000000 3.415514 3.529154 2.259645 3.922538 4.781722 1.094671 5.328612 5.995069 2.104492 6.219919 2.614957 2.614781 5.001002 0.000000 2.567475 3.449940 4.731085 2.162056 3.910462 4.813590 1.094210 3.449715 3.974446 2.193420 5.405436 5.405724 5.008012 5.869971 0.000000 5.322112 3.455737 4.742072 3.904287 2.178099 5.966496 3.439721 1.095039 6.147628 2.182947 4.946785 4.946570 2.505406 6.941056 4.361867 0.000000 2.060078 3.908911 3.544296 3.340197 5.317891 2.175013 4.453160 6.092467 1.091776 5.730802 4.201815 4.202041 5.989316 2.500692 4.526554 7.176264 0.000000 4.564672 3.950260 5.478000 3.428765 3.440438 6.194297 2.172221 2.184518 5.810920 1.095405 5.948014 5.948084 4.347993 7.284597 2.529270 2.521663 6.623825 0.000000 C9H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:8,10,6,5,3,7,9,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:18OC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s1s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 2.8919671 1.1931358 0.8491190 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= 2926 NPrTT= 15112 LenC2= 2837 LenP2D= 10537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.30D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -422.253991392168 -422.290609189094 -0.036617796926 -422.359715691726 -0.069106502633 -422.120468434102 0.239247257624 -422.368927930800 -0.248459496698 -422.395483938721 -0.026556007921 -422.395899786070 -0.000415847349 -422.395943284477 -0.000043498407 -422.395945805175 -0.000002520698 -422.395985418514 -0.000039613339 -422.395985476802 -0.000000058288 -422.395985610090 -0.000000133288 -422.395985716450 -0.000000106360 -422.395985727437 -0.000000010987 -422.395985728197 -0.000000000760 -422.395985728215 -0.000000000019 -422.395985728220 -0.000000000004 -422.395985728 17 4.202473908563e+02 -1.940371372324e+03 6.190500693623e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24061754. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24057578. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.97D-15 1.75D-09 XBig12= 2.39D+02 9.05D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 7.22D+01 2.09D+00. 54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 5.27D-01 1.07D-01. 54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 3.03D-04 2.27D-03. 37 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 2.68D-08 2.32D-05. 6 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 1.53D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 5.14D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 261 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.313 -3.724 104.931 0.000 0.002 43.161 225.254 -8.520 236.641 -0.002 0.004 64.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462.100S 2017-07-10T22:10:20.000+02:00 -18.80416 -9.96543 -9.95549 -9.92037 -9.91523 -9.90905 -9.90805 -9.90673 -9.90541 -9.90510 -0.98588 -0.78162 -0.73456 -0.69069 -0.67310 -0.60964 -0.57609 -0.55223 -0.49206 -0.46119 -0.45414 -0.41382 -0.40108 -0.39774 -0.38737 -0.36168 -0.35746 -0.35291 -0.32655 -0.31197 -0.30395 -0.28441 -0.23580 -0.22408 -0.18181 -0.04157 -0.03993 0.00286 0.06055 0.09624 0.10341 0.11554 0.12164 0.13223 0.13626 0.14505 0.16002 0.16299 0.18433 0.20441 0.20515 0.22339 0.23077 0.25421 0.26717 0.28302 0.29150 0.29191 0.31061 0.31778 0.33523 0.34874 0.35478 0.35869 0.37244 0.37492 0.37914 0.38816 0.40025 0.41036 0.41833 0.42257 0.43110 0.45139 0.46943 0.50713 0.51041 0.55641 0.57394 0.60961 0.62173 0.62568 0.66414 0.70550 0.72310 0.74378 0.80858 0.85161 0.86958 0.88979 0.93615 0.94216 0.94742 0.98323 1.02793 1.07721 1.09066 1.11061 1.15501 1.16091 1.19260 1.23921 1.28800 1.41184 1.46434 1.74212 22.28782 22.41753 22.53224 22.57443 22.60824 22.65791 22.67160 22.69094 22.77784 41.53640 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C H H H H H H H H -0.261228 0.341747 -0.512744 0.117525 -0.360459 -0.195990 -0.347891 -0.253942 -0.173994 -0.216199 0.231831 0.231819 0.230860 0.215982 0.254436 0.227862 0.239593 0.230791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.261228 0.341747 -0.049094 0.117525 -0.129599 0.019992 -0.093455 -0.026080 0.065599 0.014592 0.00000 -7.46765671e-02 5.77884022e-01 -2.40228466e-05 1.26313231e+02 -3.72447091e+00 1.04930619e+02 1.00972452e-04 2.30341229e-03 4.31611859e+01 -14.3992 -9.8289 -0.0006 -0.0006 0.0003 11.1271 78.2546 160.8502 261.1894 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 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 78.2337 160.8497 261.1888 353.4987 430.0057 455.5986 465.3469 506.1319 533.0784 574.2202 702.8508 714.6663 737.3333 761.8181 786.9626 861.1332 868.7657 920.6662 938.3765 942.3648 978.0758 983.0574 1020.4184 1033.6412 1100.8715 1166.1640 1170.5337 1193.6653 1203.7804 1241.7686 1264.9859 1331.4267 1362.6898 1387.1578 1444.0590 1460.3549 1482.5814 1589.2025 1622.7914 1676.4798 2942.9184 2972.6225 3116.3574 3137.2121 3153.5011 3156.8421 3172.0018 3202.1726 2.7476 3.8712 3.5617 4.1651 2.5690 3.2572 7.1159 7.2587 3.4320 6.7457 2.2231 5.5046 1.5518 1.2882 5.3672 1.3354 5.8368 1.2327 1.4165 3.5277 1.3856 1.6953 2.5038 2.1438 1.9906 1.2753 1.4791 1.0859 1.9557 1.7019 1.5855 1.7415 1.4572 6.3766 2.3542 1.2214 2.2683 6.5455 7.2437 6.4247 1.0591 1.1002 1.0883 1.0883 1.0873 1.0943 1.0994 1.1005 0.0099 0.0590 0.1432 0.3067 0.2799 0.3983 0.9079 1.0956 0.5746 1.3105 0.6471 1.6565 0.4971 0.4405 1.9584 0.5834 2.5956 0.6156 0.7349 1.8458 0.7810 0.9653 1.5361 1.3495 1.4214 1.0218 1.1940 0.9116 1.6697 1.5462 1.4948 1.8189 1.5943 7.2292 2.8924 1.5347 2.9375 9.7398 11.2392 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