Gaussian 09 GINC-KIMIK2080 CBGUSER 000268439 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,9,3,8,7,10,5,6,2,4,1/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s2;s5;s4;s6s7;s3;s1s9;s6;s3;s3;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6941.inp" -scrdir="/scratch/" chk=000268439.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 11 4 10 3 4 5 9 12 13 7 6 14 8 11 8 15 16 10 17 18 19 20 21 1.4001 1.3903 1.5029 1.4061 1.3977 1.4985 1.1133 1.1133 1.3988 1.405 1.0885 1.4048 1.4948 1.3951 1.0878 1.0887 1.3366 1.0865 1.085 1.1001 1.0981 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 2 9 9 12 1 1 2 2 2 6 5 5 8 4 4 8 6 6 7 3 3 10 1 1 9 6 6 6 19 19 20 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 11 11 11 11 11 11 10 4 5 5 9 12 13 12 13 13 2 7 7 6 14 14 8 11 11 8 15 15 7 16 16 10 17 17 9 18 18 19 20 21 20 21 21 116.9298 120.424 121.6769 117.8992 112.3657 109.6799 109.6731 109.5352 109.5323 105.8453 123.1191 114.28 122.6008 120.7225 119.5749 119.7026 119.869 119.9801 120.146 118.3236 120.0318 121.6445 120.5848 120.0222 119.393 122.3955 115.9186 121.6859 124.7658 106.2114 129.0227 110.6754 112.3386 112.2923 107.1778 107.2263 106.8318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 12 12 13 13 1 1 2 2 2 2 14 14 5 5 11 11 5 5 5 8 8 8 4 4 15 15 3 3 17 17 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 6 6 6 6 6 6 7 7 7 7 9 9 9 9 4 4 10 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 10 10 10 10 2 7 9 18 9 12 13 9 12 13 1 7 1 7 6 14 6 14 10 17 10 17 10 17 8 15 8 15 8 11 8 11 7 16 7 16 19 20 21 19 20 21 6 16 6 16 1 18 1 18 -0.0226 179.9877 -0.0028 179.996 -0.0343 122.0512 -122.1111 179.9625 -57.952 57.8857 0.0423 -179.9689 -179.9547 0.0341 -179.9394 0.1073 0.0575 -179.8958 0.0111 -179.9863 -122.1564 57.8462 122.1678 -57.8296 179.9537 -0.0384 -0.036 179.9718 -0.1456 -179.3401 179.8077 0.6132 0.1436 -179.8215 179.3367 -0.6284 87.9287 -152.3123 -31.8608 -91.2635 28.4954 148.947 -0.0537 179.9116 179.9383 -0.0964 0.0072 -179.9912 -179.9955 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3587 LenP2D= 12944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.69D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00823 0.00899 0.01434 0.01542 0.01594 0.01817 0.01989 0.02047 0.02072 0.02090 0.02112 0.02130 0.02155 0.02648 0.04603 0.06696 0.07158 0.07233 0.09594 0.11049 0.11705 0.16000 0.16000 0.16000 0.16000 0.16017 0.16082 0.16367 0.21560 0.22196 0.22830 0.24131 0.24689 0.24990 0.25553 0.31648 0.31850 0.32249 0.32257 0.33533 0.33702 0.33894 0.33996 0.34968 0.35028 0.35182 0.35283 0.35545 0.39742 0.41637 0.43691 0.44498 0.45298 0.45853 0.46399 0.50420 0.56919 RFO step: Lambda=-6.28611501D-07. 1 2 0.00084591 0.00000096 0.00000093 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.68584 2.66659 2.88622 2.67733 2.67240 2.86533 2.09868 2.09870 2.66358 2.67699 2.07617 2.68284 2.87127 2.66254 2.06793 2.07201 2.55947 2.06863 2.06315 2.09324 2.08693 2.08726 2.03788 2.11690 2.11442 2.05186 1.94622 1.91751 1.91751 1.92004 1.92028 1.83937 2.14420 2.01899 2.11998 2.13937 2.06560 2.07821 2.05849 2.11268 2.11187 2.08656 2.07439 2.12223 2.11009 2.08849 2.08461 2.14493 2.07604 2.06222 2.17623 1.92204 2.18492 1.94155 1.94461 1.94686 1.87138 1.87187 1.88396 0.00098 -3.13692 0.00004 3.14136 0.00086 2.13436 -2.13293 3.13817 -1.01151 1.00438 -0.00145 3.13623 -3.13891 -0.00122 -3.14033 0.00064 -0.00286 3.13811 0.00009 3.14159 -2.13195 1.00954 2.13229 -1.00940 3.13924 0.00257 0.00129 -3.13538 0.00666 -3.11698 -3.13431 0.02524 -0.00650 3.13419 3.11715 -0.02535 1.53800 -2.65804 -0.55128 -1.58510 0.50205 2.60881 0.00269 -3.13799 3.13923 -0.00146 -0.00055 3.14135 3.14114 -0.00015 0.00030 -0.00026 0.00012 -0.00014 0.00021 -0.00013 0.00000 0.00000 0.00010 -0.00008 -0.00005 0.00011 0.00005 0.00003 -0.00002 -0.00004 0.00009 0.00000 0.00004 -0.00001 -0.00004 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00008 0.00000 0.00007 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00008 -0.00009 0.00002 0.00001 -0.00003 -0.00001 0.00006 0.00007 -0.00003 -0.00003 -0.00007 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 0.00001 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 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00011 0.00002 -0.00024 0.00007 -0.00016 -0.00004 -0.00004 0.00005 -0.00007 -0.00008 -0.00011 0.00009 -0.00003 -0.00008 -0.00004 -0.00010 -0.00002 0.00003 -0.00010 -0.00010 -0.00011 -0.00019 0.00014 -0.00006 -0.00008 -0.00019 -0.00009 -0.00010 0.00013 0.00014 0.00014 0.00001 0.00009 -0.00010 0.00020 -0.00016 -0.00004 -0.00013 0.00013 0.00000 0.00017 -0.00011 -0.00005 -0.00006 -0.00002 0.00008 0.00016 0.00056 -0.00072 0.00007 0.00025 -0.00033 -0.00008 0.00005 -0.00002 0.00000 0.00002 0.00004 0.00010 0.00006 -0.00007 -0.00004 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00005 -0.00006 -0.00002 -0.00009 -0.00005 0.00003 0.00002 0.00006 0.00005 0.00004 0.00002 0.00020 0.00018 -0.00012 -0.00015 0.00008 0.00004 0.00004 0.00001 -0.00006 0.00002 -0.00005 0.00004 0.00005 0.00006 -0.00003 -0.00002 0.00020 0.00018 0.00025 0.00028 0.00027 0.00033 -0.00004 -0.00005 0.00000 -0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00053 -0.00050 0.00037 -0.00011 0.00039 -0.00038 0.00002 0.00002 0.00014 -0.00016 -0.00003 0.00041 0.00004 0.00001 0.00005 -0.00007 0.00032 0.00005 0.00008 0.00004 -0.00003 0.00001 0.00002 0.00010 -0.00005 -0.00006 -0.00001 -0.00010 -0.00015 0.00029 0.00026 -0.00030 -0.00023 -0.00017 0.00040 -0.00030 0.00009 0.00021 0.00031 -0.00017 -0.00014 -0.00031 0.00013 0.00019 -0.00005 0.00009 -0.00004 -0.00006 0.00035 -0.00029 0.00018 -0.00008 -0.00010 -0.00002 0.00019 0.00040 -0.00013 -0.00009 -0.00039 0.00019 0.00023 -0.00019 -0.00022 -0.00013 0.00016 -0.00035 -0.00029 0.00000 -0.00051 -0.00002 -0.00007 0.00013 0.00008 0.00003 0.00023 -0.00013 0.00007 0.00014 0.00024 0.00007 0.00018 0.00012 0.00023 -0.00018 -0.00008 -0.00013 -0.00004 0.00021 0.00003 0.00001 -0.00017 -0.00026 -0.00005 -0.00008 0.00013 0.00241 0.00237 0.00227 0.00222 0.00218 0.00208 0.00022 0.00001 0.00012 -0.00009 0.00002 0.00006 -0.00009 -0.00005 0.00080 -0.00062 0.00040 -0.00035 0.00046 -0.00055 -0.00001 -0.00002 0.00018 -0.00023 -0.00011 0.00030 0.00012 -0.00002 -0.00003 -0.00011 0.00022 0.00003 0.00011 -0.00006 -0.00013 -0.00011 -0.00017 0.00024 -0.00011 -0.00013 -0.00021 -0.00019 -0.00025 0.00042 0.00039 -0.00016 -0.00022 -0.00009 0.00030 -0.00010 -0.00007 0.00017 0.00018 -0.00004 -0.00014 -0.00015 0.00001 0.00014 -0.00011 0.00008 0.00003 0.00010 0.00091 -0.00101 0.00025 0.00018 -0.00043 -0.00010 0.00024 0.00038 -0.00013 -0.00007 -0.00036 0.00028 0.00029 -0.00025 -0.00026 -0.00014 0.00012 -0.00033 -0.00027 -0.00001 -0.00046 -0.00009 -0.00009 0.00004 0.00003 0.00006 0.00024 -0.00007 0.00012 0.00018 0.00026 0.00027 0.00036 -0.00001 0.00008 -0.00010 -0.00004 -0.00009 -0.00003 0.00015 0.00005 -0.00003 -0.00013 -0.00021 0.00001 -0.00011 0.00011 0.00261 0.00255 0.00252 0.00251 0.00244 0.00242 0.00018 -0.00004 0.00012 -0.00010 0.00002 0.00002 -0.00007 -0.00007 2.68664 2.66597 2.88661 2.67698 2.67286 2.86479 2.09867 2.09868 2.66377 2.67676 2.07606 2.68314 2.87139 2.66252 2.06789 2.07190 2.55969 2.06865 2.06325 2.09318 2.08680 2.08715 2.03771 2.11714 2.11431 2.05173 1.94601 1.91732 1.91726 1.92046 1.92067 1.83921 2.14399 2.01891 2.12029 2.13928 2.06552 2.07838 2.05868 2.11263 2.11173 2.08641 2.07440 2.12237 2.10998 2.08856 2.08465 2.14503 2.07695 2.06121 2.17648 1.92221 2.18449 1.94145 1.94485 1.94724 1.87125 1.87180 1.88360 0.00126 -3.13663 -0.00022 3.14111 0.00072 2.13448 -2.13326 3.13790 -1.01152 1.00392 -0.00154 3.13614 -3.13887 -0.00119 -3.14027 0.00089 -0.00293 3.13823 0.00027 -3.14133 -2.13168 1.00990 2.13229 -1.00932 3.13915 0.00253 0.00120 -3.13541 0.00681 -3.11693 -3.13434 0.02511 -0.00671 3.13420 3.11704 -0.02523 1.54061 -2.65549 -0.54876 -1.58259 0.50449 2.61123 0.00287 -3.13804 3.13935 -0.00156 -0.00054 3.14137 3.14107 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000057 0.004464 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.972407e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 11 4 10 3 4 5 9 12 13 7 6 14 8 11 8 15 16 10 17 18 19 20 21 1.4213 1.4111 1.5273 1.4168 1.4142 1.5163 1.1106 1.1106 1.4095 1.4166 1.0987 1.4197 1.5194 1.409 1.0943 1.0965 1.3544 1.0947 1.0918 1.1077 1.1044 1.1045 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 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 4 3 3 4 2 2 2 9 9 12 1 1 2 2 2 6 5 5 8 4 4 8 6 6 7 3 3 10 1 1 9 6 6 6 19 19 20 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 11 11 11 11 11 11 10 4 5 5 9 12 13 12 13 13 2 7 7 6 14 14 8 11 11 8 15 15 7 16 16 10 17 17 9 18 18 19 20 21 20 21 21 116.7622 121.2893 121.1474 117.5629 111.5101 109.8654 109.8651 110.0103 110.0237 105.3882 122.8539 115.6798 121.466 122.5771 118.3499 119.0729 117.943 121.0474 121.0015 119.5509 118.8537 121.5948 120.899 119.6614 119.4396 122.8955 118.9482 118.1563 124.689 110.1246 125.1865 111.2429 111.4178 111.5469 107.2221 107.2502 107.9429 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 4 4 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 12 12 13 13 1 1 2 2 2 2 14 14 5 5 11 11 5 5 5 8 8 8 4 4 15 15 3 3 17 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 6 6 6 6 6 6 7 7 7 7 9 9 9 4 4 10 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 10 10 10 2 7 9 18 9 12 13 9 12 13 1 7 1 7 6 14 6 14 10 17 10 17 10 17 8 15 8 15 8 11 8 11 7 16 7 16 19 20 21 19 20 21 6 16 6 16 1 18 1 0.056 -179.7323 0.0021 179.9869 0.0495 122.2901 -122.2079 179.8041 -57.9552 57.5468 -0.0833 179.693 -179.8464 -0.0702 -179.9275 0.0368 -0.164 179.8003 0.0053 -180.0002 -122.1518 57.8426 122.1713 -57.8342 179.8654 0.1474 0.0739 -179.6441 0.3816 -178.59 -179.5825 1.4459 -0.3724 179.5756 178.5997 -1.4523 88.1209 -152.2945 -31.586 -90.8193 28.7654 149.4739 0.1543 -179.7939 179.8644 -0.0838 -0.0316 179.986 179.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,3,8,7,10,5,6,2,4,1/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s2;s5;s4;s6s7;s3;s1s9;s6;s3;s3;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467526 0.000000 2.934790 1.502949 0.000000 1.400050 1.406146 2.525173 0.000000 3.712017 1.397713 2.533520 2.402109 0.000000 4.170841 2.435973 3.823828 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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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13227 0.85939 0.94628 0.88981 0.98845 1.18639 1.28574 0.13645 0.35676 0.46338 1.17429 0.81397 0.75243 0.34829 0.92876 0.89942 0.79621 -0.10696 -0.20038 0.22598 1.17419 0.81422 0.72295 0.66308 0.87314 0.90423 0.93020 0.06459 0.15756 0.22034 1.17437 0.81382 0.76838 0.35181 0.78523 0.93894 0.83927 -0.00151 0.02047 0.20539 1.17432 0.81395 0.74703 0.57567 0.92212 0.93681 0.78222 0.10595 0.24082 0.24978 1.17436 0.81403 0.75747 0.35543 0.91058 0.92009 0.76835 -0.13411 -0.24252 0.20445 1.17432 0.81405 0.75176 0.52600 0.92229 0.94320 0.77682 0.03744 0.16692 0.24375 1.17436 0.81406 0.75133 0.54389 0.93222 0.92538 0.77249 0.15943 0.07398 0.24873 1.17429 0.81429 0.74352 0.46016 0.91036 0.91686 0.81402 0.08227 0.01652 0.27786 1.17444 0.81412 0.77126 0.42902 0.81748 0.92062 0.82606 0.08929 0.10954 0.23148 1.17416 0.81430 0.72449 0.72281 0.89065 0.93142 0.92793 0.16254 0.24467 0.23454 0.50887 0.26339 0.50879 0.26351 0.51998 0.23564 0.51461 0.22671 0.51957 0.24043 0.51475 0.26186 0.51817 0.24158 0.51037 0.25456 0.51307 0.26135 0.51325 0.26178 0.5457 1.5079 0.0614 1.6047 -56.2294 -59.5913 -68.4665 -2.4064 0.1288 0.0096 5.1997 1.8377 -7.0374 -2.4064 0.1288 0.0096 -16.2691 -6.6318 1.1847 -0.0592 -2.8882 0.3032 -2.0091 -0.9352 -0.4734 0.2331 -1614.6824 -542.8767 -86.7973 -1.5585 -0.2576 -17.3957 -1.5812 4.4995 0.8332 -363.2670 -326.0492 -114.4626 1.5360 -1.7086 3.0130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,3,8,7,10,5,6,2,4,1/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s2;s5;s4;s6s7;s3;s1s9;s6;s3;s3;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.492418 0.000000 2.983134 1.527320 0.000000 1.421288 1.416784 2.566642 0.000000 3.750867 1.414175 2.562611 2.421027 0.000000 4.252131 2.482735 3.880325 2.833187 1.416603 0.000000 2.396457 2.465521 3.868416 1.409507 2.807378 2.460714 0.000000 3.699054 2.844003 4.371311 2.435320 2.430458 1.419698 1.408958 0.000000 2.449703 2.515958 1.516269 2.826185 3.846077 4.995661 4.233117 5.127556 0.000000 1.411096 2.826153 2.522742 2.411933 4.238167 5.096217 3.676619 4.845988 1.354413 0.000000 5.771130 3.871398 5.116107 4.352392 2.556473 1.519410 3.855700 2.558559 6.374562 6.585946 0.000000 3.761395 2.172294 1.110574 3.298527 2.857228 4.205482 4.509695 4.863320 2.164461 3.251497 5.277321 0.000000 3.761377 2.172298 1.110584 3.298066 2.854559 4.202980 4.506831 4.859156 2.164639 3.251762 5.284486 1.766733 0.000000 4.646993 2.163912 2.747026 3.414209 1.098662 2.174022 3.906027 3.427186 4.221624 4.894507 2.755489 2.769788 2.765275 0.000000 2.573772 3.444192 4.727820 2.161682 3.901375 3.460501 1.094299 2.190480 4.814783 3.979667 4.746974 5.403956 5.399482 4.999963 0.000000 4.565077 3.940434 5.467740 3.426742 3.428569 2.181389 2.169335 1.096462 6.187345 5.808114 2.767211 5.940397 5.934474 4.338986 2.521292 0.000000 3.415831 3.528568 2.259234 3.919481 4.779544 6.007724 5.324747 6.212004 1.094670 2.105228 7.333191 2.613159 2.613324 4.993146 5.872276 7.277298 0.000000 2.059921 3.910151 3.545216 3.339482 5.318404 6.114374 4.456051 5.731263 2.174989 1.091770 7.619147 4.201641 4.202005 5.985857 4.535918 6.623797 2.501146 0.000000 6.244800 4.360045 5.542399 4.852544 3.080004 2.180643 4.359533 3.100919 6.807071 7.040036 1.107696 5.504901 5.835397 3.176472 5.212083 3.220870 7.742391 8.066492 0.000000 6.254168 4.633410 5.973168 4.873549 3.432097 2.180293 4.108217 2.718028 7.140677 7.209223 1.104353 6.249116 6.117600 3.755789 4.829966 2.513837 8.139624 8.196230 1.780719 0.000000 6.279798 4.125617 5.147159 4.871378 2.730701 2.182039 4.608220 3.427237 6.525145 6.925102 1.104528 5.270286 5.100413 2.525250 5.569151 3.753375 7.397678 7.992078 1.781181 1.786376 0.000000 2.6226959 0.7921958 0.6131106 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3741 NPrTT= 19176 LenC2= 3585 LenP2D= 12880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.97D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.457840800979 -461.514537034836 -0.056696233857 -461.607420495187 -0.092883460351 -461.336727159390 0.270693335797 -461.615053476190 -0.278326316800 -461.646363415017 -0.031309938827 -461.646645047274 -0.000281632257 -461.646682295498 -0.000037248224 -461.646685220225 -0.000002924727 -461.646813780714 -0.000128560489 -461.646813792851 -0.000000012137 -461.646813924512 -0.000000131661 -461.646813980077 -0.000000055565 -461.646813987430 -0.000000007352 -461.646813988272 -0.000000000842 -461.646813988282 -0.000000000010 -461.646813988295 -0.000000000013 -461.646813988 17 4.598022720287e+02 -2.213184282106e+03 7.223303204688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14685795e-01 5.93241025e-01 2.41410959e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001095925 -0.008371066 -0.000094397 -0.004259373 -0.002783481 0.000577566 0.000773045 0.014080604 -0.000120861 0.002887270 -0.005828293 0.000031328 0.001780961 -0.003806633 -0.000211468 0.006248115 0.004669620 -0.001864487 0.001452981 -0.001348195 0.000534789 0.002783139 -0.005038343 -0.000166397 -0.002723354 0.014991485 -0.000012814 -0.011981188 -0.016491458 0.000038937 0.011078070 0.003654654 0.000085706 0.000137895 0.000778986 -0.002002817 0.000144073 0.000793976 0.002014700 0.000873849 0.005832612 -0.000347777 -0.002370081 -0.003478249 -0.000084103 0.004588270 -0.002337855 -0.000342491 -0.007657296 -0.002011744 0.000018969 -0.009734836 0.004759027 0.000023917 0.003121146 0.001256044 0.004359548 0.002191813 -0.003605034 -0.001077450 -0.000430424 0.004283344 -0.001360399 0.016491458 0.005008301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.651751628879 -461.651768320292 -0.000016691413 -461.651766876240 0.000001444052 -461.651769000303 -0.000002124063 -461.651769093674 -0.000000093371 -461.651769100368 -0.000000006694 -461.651769102830 -0.000000002462 -461.651769103045 -0.000000000215 -461.651769103053 -0.000000000008 -461.651769103051 0.000000000001 -461.651769103 10 4.592913636965e+02 -2.199240568396e+03 7.156761603670e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -18.801168 -9.960298 -9.953049 -9.917079 -9.912786 -9.912702 -9.903597 -9.902983 -9.902568 -9.902052 -9.891715 -0.982612 -0.781436 -0.732303 -0.705031 -0.673147 -0.632490 -0.600435 -0.560365 -0.547942 -0.486815 -0.455335 -0.446210 -0.406211 -0.398947 -0.398143 -0.385322 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15.957107 15.956395 15.954182 15.955302 15.956392 15.953999 15.956186 2.548120 1.535585 1.544820 1.628440 1.651705 1.520800 1.625814 1.651060 1.457606 1.445324 1.251146 1.399981 1.258382 1.020825 1.373997 1.383415 0.932709 1.422459 1.485746 1.373533 1.226270 1.557560 1.149882 1.594128 1.886662 1.214295 1.168981 1.663980 1.360963 1.454992 1.735793 1.948820 1.276314 1.471203 1.260328 1.307013 1.366162 1.320337 1.260163 1.414461 1.258751 1.062913 1.300734 0.959199 1.558301 1.480530 1.040872 1.467670 1.375908 1.390906 1.235025 1.244137 1.193794 1.416987 1.408690 1.523601 1.560946 1.305843 1.885942 2.087404 1.842716 1.496581 1.487519 1.895712 1.857140 1.849184 1.829453 2.103039 1.852715 1.666274 2.343797 2.213431 2.100749 1.469338 1.732019 2.205654 2.255461 2.178913 3.389102 2.372509 2.307048 2.431611 2.531665 2.295394 2.177231 2.712273 2.798978 2.860378 2.946787 2.864693 3.058961 3.015085 2.874284 2.985679 2.816594 2.569962 2.585587 2.698925 2.838583 2.803305 2.949757 2.647849 2.676600 2.575953 2.715609 2.851776 2.935741 5.397126 57.407875 57.395562 57.413510 57.409721 57.406642 57.396488 57.396059 57.382836 57.396225 57.383775 105.844072 4.592913636965D+02 PT372.800S Thu Mar 1 12:23:46 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.244894 0.367996 -0.524497 0.103828 -0.548671 0.471866 -0.356558 -0.395856 -0.210156 -0.183311 -0.827508 0.227739 0.227702 0.244386 0.258674 0.240002 0.223393 0.240248 0.235062 0.225578 0.224976 0.00000 -9.91270 -9.90360 -9.90298 -9.90257 -9.90205 -9.89171 -0.98261 -0.78144 -0.73230 -0.70503 -0.67315 -0.63249 -0.60044 -0.56037 -0.54794 -0.48682 -0.45534 -0.44621 -0.40621 -0.39895 -0.39814 -0.38532 -0.36982 -0.35867 -0.35402 -0.34746 -0.34244 -0.31631 -0.30036 -0.29910 -0.28101 -0.22762 -0.22000 -0.17703 -0.03848 -0.03589 0.00579 0.06206 0.09349 0.09651 0.10567 0.11576 0.12562 0.13623 0.14444 0.15411 0.15808 0.16254 0.17258 0.17894 0.19596 0.20639 0.20859 0.22142 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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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85937 0.94741 0.89922 0.97595 1.17769 1.28597 0.15216 0.36041 0.46741 1.17434 0.81400 0.75085 0.37971 0.91724 0.89172 0.79149 -0.10081 -0.20121 0.23089 1.17422 0.81423 0.72296 0.67221 0.86150 0.89857 0.93219 0.07049 0.15730 0.21278 1.17442 0.81385 0.76675 0.37570 0.77732 0.93020 0.83392 -0.00363 0.01506 0.20809 1.17436 0.81397 0.74649 0.58955 0.91350 0.93060 0.77784 0.09721 0.23444 0.25506 1.17441 0.81406 0.75613 0.38263 0.90056 0.91150 0.76374 -0.12975 -0.23120 0.20732 1.17435 0.81408 0.75103 0.53489 0.91275 0.93895 0.77652 0.03689 0.16254 0.24835 1.17439 0.81408 0.75116 0.55588 0.92402 0.91927 0.76831 0.15505 0.06852 0.25248 1.17434 0.81431 0.74445 0.47461 0.90427 0.90711 0.80538 0.08109 0.00990 0.28486 1.17448 0.81415 0.77032 0.44760 0.81757 0.90276 0.82052 0.08814 0.10015 0.23818 1.17420 0.81433 0.72334 0.73072 0.87915 0.92669 0.92448 0.16332 0.24225 0.23443 0.50948 0.26022 0.50941 0.26037 0.51606 0.25024 0.51174 0.23599 0.51599 0.24967 0.51145 0.27356 0.51426 0.24714 0.50724 0.25815 0.51027 0.26555 0.51032 0.26562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.257910 0.351771 -0.516438 0.108321 -0.533017 0.450603 -0.350351 -0.383158 -0.200330 -0.173865 -0.812898 0.230301 0.230228 0.233700 0.252271 0.234330 0.214988 0.238602 0.234609 0.224175 0.224067 0.00000 2.16008611e-01 6.28279569e-01 1.87601228e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5490 1.5969 0.0477 1.6893 -55.2407 -59.8656 -68.8970 -2.5667 0.1454 0.0295 6.0937 1.4689 -7.5626 -2.5667 0.1454 0.0295 -18.3567 -4.8538 1.1301 0.9834 -2.0493 0.5106 -1.7937 -0.4607 -0.6528 0.3688 -1636.9921 -551.9050 -87.6956 -2.4933 0.9118 -19.9228 -1.4320 5.0579 0.9741 -376.1159 -336.9112 -116.3824 2.0803 -1.7744 2.7324 0 -461.6517691 3.123E-9 1.288E-4 4.5305172,1.0920553,-5.6225725,-1.9082431,0.1080755,0.0219458 C01 [X(C10H10O1)] 0.2160086 0.6282796 0.0187601 @ -0.000486937 0.000084688 0.000010321 -0.000194233 -0.000265770 0.000012505 -0.000275190 -0.000043867 0.000000325 0.000330429 0.000311081 -0.000007149 0.000301429 0.000103674 -0.000044732 -0.000151927 0.000114773 0.000033061 0.000030405 -0.000131534 0.000005880 0.000072151 -0.000127808 0.000005827 0.000182361 0.000234652 0.000003771 0.000208322 -0.000255620 -0.000002881 -0.000035589 -0.000013035 -0.000026642 0.000036235 0.000019489 -0.000012309 0.000037105 0.000018712 0.000013881 -0.000015222 -0.000046231 0.000006427 -0.000005053 0.000018569 0.000002967 -0.000027434 0.000028476 0.000004416 -0.000045370 -0.000070947 -0.000003191 -0.000042062 -0.000005833 0.000000432 0.000013830 -0.000019307 -0.000018377 0.000010599 0.000072728 -0.000007313 0.000056150 -0.000026892 0.000022785 136.1064 AuxInfo=1/0/N:11,9,3,8,7,10,5,6,2,4,1/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s2;s5;s4;s6s7;s3;s1s9;s6;s3;s3;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000268439 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,3,8,7,10,5,6,2,4,1/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s2;s5;s4;s6s7;s3;s1s9;s6;s3;s3;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3408.inp" -scrdir="/scratch/" chk=000268439-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 000268439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000487 0.000125 0.158861 0.037688 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.627650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.6212920527 130 304 130 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,3,8,7,10,5,6,2,4,1/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s2;s5;s4;s6s7;s3;s1s9;s6;s3;s3;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.492418 0.000000 2.983134 1.527320 0.000000 1.421287 1.416784 2.566642 0.000000 3.750867 1.414175 2.562611 2.421027 0.000000 4.252131 2.482736 3.880325 2.833187 1.416603 0.000000 2.396457 2.465520 3.868415 1.409508 2.807377 2.460714 0.000000 3.699054 2.844003 4.371311 2.435321 2.430458 1.419698 1.408958 0.000000 2.449704 2.515958 1.516269 2.826185 3.846077 4.995661 4.233117 5.127556 0.000000 1.411096 2.826153 2.522742 2.411933 4.238167 5.096218 3.676619 4.845988 1.354414 0.000000 5.771130 3.871398 5.116107 4.352393 2.556474 1.519410 3.855700 2.558560 6.374562 6.585946 0.000000 3.761394 2.172294 1.110574 3.298526 2.857228 4.205482 4.509694 4.863320 2.164461 3.251497 5.277321 0.000000 3.761377 2.172298 1.110584 3.298066 2.854559 4.202980 4.506831 4.859156 2.164638 3.251762 5.284486 1.766733 0.000000 4.646993 2.163912 2.747026 3.414208 1.098662 2.174023 3.906026 3.427186 4.221624 4.894507 2.755489 2.769787 2.765275 0.000000 2.573771 3.444192 4.727820 2.161682 3.901375 3.460502 1.094300 2.190481 4.814782 3.979667 4.746975 5.403956 5.399482 4.999963 0.000000 4.565076 3.940434 5.467740 3.426742 3.428568 2.181388 2.169335 1.096462 6.187345 5.808115 2.767211 5.940397 5.934474 4.338986 2.521293 0.000000 3.415832 3.528569 2.259234 3.919481 4.779545 6.007725 5.324747 6.212005 1.094670 2.105228 7.333192 2.613159 2.613325 4.993146 5.872276 7.277298 0.000000 2.059921 3.910151 3.545216 3.339482 5.318404 6.114374 4.456051 5.731263 2.174990 1.091770 7.619147 4.201641 4.202005 5.985857 4.535917 6.623797 2.501146 0.000000 6.244798 4.360044 5.542398 4.852543 3.080004 2.180642 4.359532 3.100918 6.807071 7.040036 1.107695 5.504901 5.835396 3.176472 5.212082 3.220869 7.742390 8.066491 0.000000 6.254168 4.633410 5.973167 4.873549 3.432096 2.180292 4.108217 2.718027 7.140676 7.209223 1.104353 6.249115 6.117600 3.755788 4.829966 2.513836 8.139624 8.196230 1.780718 0.000000 6.279798 4.125616 5.147159 4.871378 2.730701 2.182039 4.608220 3.427237 6.525145 6.925102 1.104528 5.270286 5.100413 2.525250 5.569151 3.753374 7.397679 7.992077 1.781181 1.786376 0.000000 C10H10O 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 0 136.1064 AuxInfo=1/0/N:11,9,3,8,7,10,5,6,2,4,1/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s2;s5;s4;s6s7;s3;s1s9;s6;s3;s3;s5;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6226965 0.7921957 0.6131106 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= 3741 NPrTT= 19176 LenC2= 3585 LenP2D= 12880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.97D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.475762184963 -461.526000388260 -0.050238203298 -461.610713976456 -0.084713588195 -461.317282512664 0.293431463791 -461.616841416280 -0.299558903616 -461.651366177343 -0.034524761063 -461.651626133255 -0.000259955912 -461.651665254437 -0.000039121182 -461.651669641898 -0.000004387461 -461.651772179168 -0.000102537270 -461.651772124529 0.000000054639 -461.651772327085 -0.000000202556 -461.651772368158 -0.000000041072 -461.651772376966 -0.000000008808 -461.651772378046 -0.000000001080 -461.651772378069 -0.000000000023 -461.651772378073 -0.000000000004 -461.651772378 17 4.592913126920e+02 -2.199240495635e+03 7.156761185120e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.38D-15 1.52D-09 XBig12= 2.59D+02 7.86D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 7.48D+01 1.81D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 5.40D-01 7.66D-02. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 2.03D-04 1.67D-03. 40 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 1.91D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 1.82D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 6.17D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.572 -3.604 115.759 -0.400 -0.092 52.850 248.102 -3.280 257.068 -0.604 -0.026 81.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT608.500S Thu Mar 1 12:26:29 2018 -18.80116 -9.96030 -9.95305 -9.91708 -9.91279 -9.91270 -9.90360 -9.90299 -9.90257 -9.90206 -9.89172 -0.98261 -0.78144 -0.73230 -0.70503 -0.67315 -0.63249 -0.60044 -0.56037 -0.54794 -0.48682 -0.45534 -0.44621 -0.40621 -0.39895 -0.39814 -0.38532 -0.36983 -0.35867 -0.35402 -0.34746 -0.34244 -0.31631 -0.30036 -0.29910 -0.28101 -0.22762 -0.22000 -0.17703 -0.03848 -0.03589 0.00579 0.06206 0.09349 0.09651 0.10567 0.11576 0.12562 0.13623 0.14444 0.15410 0.15808 0.16254 0.17257 0.17894 0.19595 0.20639 0.20859 0.22142 0.24128 0.24503 0.26357 0.26609 0.28987 0.29333 0.30807 0.31095 0.32283 0.32552 0.33870 0.34800 0.37041 0.38028 0.38197 0.38528 0.39312 0.39641 0.41232 0.41533 0.42422 0.43442 0.44042 0.46218 0.48730 0.49359 0.52261 0.53434 0.57857 0.59255 0.63156 0.64218 0.66130 0.67424 0.72511 0.76576 0.79754 0.81231 0.85230 0.87665 0.90432 0.91252 0.94244 0.97535 0.97899 1.01850 1.03282 1.07079 1.09020 1.09411 1.10272 1.13628 1.16273 1.19057 1.24245 1.27711 1.31142 1.41066 1.44799 1.74630 22.29759 22.42079 22.53710 22.58107 22.61462 22.63594 22.66661 22.69451 22.71025 22.79413 41.53991 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.257916 0.351700 -0.516446 0.108387 -0.532999 0.450583 -0.350355 -0.383165 -0.200337 -0.173845 -0.812888 0.230305 0.230233 0.233702 0.252272 0.234331 0.214988 0.238599 0.234611 0.224173 0.224067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.257916 0.351700 -0.055908 0.108387 -0.299297 0.450583 -0.098083 -0.148834 0.014651 0.064754 -0.130038 0.00000 -2.25867794e-01 -6.24782888e-01 1.97966191e-02 1.46572253e+02 -3.60433726e+00 1.15759386e+02 -3.99773764e-01 -9.15035316e-02 5.28502752e+01 -15.9190 -12.6982 -0.0008 -0.0007 -0.0005 1.9433 21.5218 68.5057 142.7045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1779 68.4589 142.7015 184.3982 253.8205 333.8931 394.7980 426.6263 431.4361 461.2536 499.6500 549.4747 570.5029 690.9534 709.0085 725.6652 735.7180 822.4347 856.6481 885.0377 903.1513 918.9223 947.7072 951.8890 981.1889 1001.3764 1020.2191 1047.1011 1113.8636 1153.3022 1186.0564 1192.4527 1229.3969 1263.9285 1265.5398 1323.9976 1360.6863 1377.9804 1398.1148 1420.6876 1459.4913 1473.0883 1476.1075 1492.2253 1596.0016 1627.9367 1675.0414 2942.1417 2971.8829 2972.6082 3053.2962 3082.3568 3105.7785 3128.5597 3153.9851 3165.2234 3201.9685 1.0207 2.7242 4.5790 2.8944 3.0687 3.7983 3.8782 4.6460 2.7346 3.4224 6.4248 2.9983 6.3132 5.0984 2.3692 5.8217 1.5310 1.3719 6.0337 1.3084 3.7087 1.2377 2.9849 1.3733 1.8335 1.5046 2.4645 1.5445 2.0441 1.5233 1.5657 1.0868 1.7276 1.5603 2.9608 1.7173 1.4324 6.2842 1.2231 3.4332 1.1549 1.0527 1.1504 2.5420 6.6592 7.0260 6.4040 1.0590 1.1002 1.0388 1.0950 1.0996 1.0912 1.0895 1.0872 1.0954 1.1005 0.0002 0.0075 0.0549 0.0580 0.1165 0.2495 0.3561 0.4982 0.2999 0.4290 0.9450 0.5334 1.2106 1.4341 0.7017 1.8062 0.4883 0.5467 2.6088 0.6038 1.7823 0.6158 1.5795 0.7332 1.0400 0.8889 1.5113 0.9977 1.4942 1.1937 1.2977 0.9105 1.5385 1.4686 2.7939 1.7737 1.5626 7.0305 1.4086 4.0827 1.4494 1.3459 1.4769 3.3349 9.9940 10.9707 10.5865 5.4007 5.7250 5.4080 6.0144 6.1556 6.2015 6.2830 6.3718 6.4662 6.6477 0.5421 0.6206 0.3523 5.1796 1.2150 0.0383 2.0864 2.7837 18.6099 6.7030 0.6328 1.8477 1.3848 4.5406 16.0522 6.4351 36.7071 51.2323 3.1065 9.1905 5.3832 0.1474 11.7872 2.0578 0.0460 12.7625 47.5761 15.5824 65.8428 31.9770 13.8935 0.9757 86.2343 6.9630 59.1711 10.2049 0.7735 3.6109 8.3516 4.9688 4.5901 12.7944 14.5014 117.3227 7.6230 0.3051 64.0827 47.3561 24.1504 41.8238 23.8219 17.2311 18.3940 16.6507 7.3283 7.0865 26.3394 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 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