Gaussian 09 GINC-KIMIK2132 CBGUSER 000097725 EM64L-G09RevD.01 21-Jun-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 134.0691 0 1 AuxInfo=1/0/N:6,8,5,9,7,10,4,1,2,3/CRV:6.3,10.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s8;s2s3s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5586.inp" -scrdir="/scratch/" chk=000097725.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 0 0 0 0 0 0 1 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 (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 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 22 10 23 10 7 20 21 6 7 11 12 8 13 14 10 15 9 16 17 18 19 1.4197 0.9724 1.3596 0.981 1.2242 1.463 1.0185 1.0195 1.5331 1.5352 1.0982 1.0974 1.5337 1.0969 1.0959 1.5188 1.0958 1.5243 1.0977 1.0976 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 20 6 6 6 7 7 11 5 5 5 8 8 13 4 4 4 5 5 10 6 6 6 9 9 16 1 1 1 8 8 18 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 22 23 20 21 21 7 11 12 11 12 12 8 13 14 13 14 14 5 10 15 10 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 7 7 107.0873 111.8529 110.0543 109.9302 106.1689 112.8531 109.5518 108.4612 110.1852 109.5918 105.9501 113.2744 109.265 110.1492 108.944 107.9899 107.0188 111.2814 108.0835 108.5422 110.1887 111.0754 107.5416 114.6794 109.496 109.4234 108.813 108.7067 105.3015 110.0632 108.539 108.4459 110.4998 110.4878 108.7476 122.6521 111.9018 125.4443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 20 20 20 21 21 21 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 5 5 15 15 6 6 6 16 16 16 17 17 17 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 18 19 3 7 5 10 15 5 10 15 8 13 14 8 13 14 8 13 14 4 10 15 4 10 15 4 10 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 1 18 19 1 18 19 1 18 19 179.9969 -58.958 59.0248 0.1274 179.669 66.3829 -172.4992 -56.1435 -50.2128 70.9052 -172.7392 -177.0581 -55.4099 61.8806 59.7781 -178.5737 -61.2832 -55.4356 66.2126 -176.4969 -62.885 177.2375 58.1691 59.9262 -59.9514 -179.0198 176.1337 56.2561 -62.8122 179.4658 -57.9071 57.0339 57.6378 -179.7351 -64.7941 -58.2627 64.3645 179.3054 177.1596 -3.3141 -61.0462 118.48 60.1554 -120.3184 -178.9258 61.2114 -59.1862 58.0791 -61.7838 177.8187 -56.107 -175.9698 63.6326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 18777 LenC2= 3463 LenP2D= 12049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.96D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00311 0.00318 0.00333 0.00437 0.00448 0.01430 0.02008 0.02242 0.03549 0.03559 0.03601 0.04130 0.04642 0.04817 0.04843 0.05026 0.05282 0.05490 0.06157 0.06620 0.08240 0.08305 0.08500 0.11508 0.12104 0.12182 0.12234 0.13546 0.14680 0.15843 0.16070 0.17099 0.17866 0.18172 0.21627 0.21961 0.22020 0.22172 0.23108 0.25789 0.28638 0.29173 0.29273 0.30221 0.32557 0.33940 0.33941 0.33994 0.34039 0.34049 0.34117 0.34266 0.34346 0.34563 0.36775 0.40401 0.44547 0.45085 0.46364 0.51419 0.53310 0.91822 RFO step: Lambda=-3.79466815D-07. 1 2 3 0.00133879 0.00000210 0.00000000 0.00000198 0.00000055 0.00000055 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 A38 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 2.78388 1.87149 2.64230 1.88153 2.36479 2.76650 1.92736 1.93356 2.91768 2.97164 2.09465 2.09281 2.92090 2.09845 2.09890 2.87865 2.09444 2.89372 2.09198 2.09195 2.10255 2.10229 1.91158 1.90763 2.02347 1.99764 2.01250 1.95795 1.91865 1.90613 1.89810 1.90035 1.88100 1.95859 1.90464 1.91636 1.91536 1.90361 1.86283 2.02164 1.87970 1.92315 1.89091 1.86869 1.87468 1.96611 1.92074 1.92056 1.89368 1.89390 1.86583 1.86471 1.93402 1.93431 1.92081 1.92057 1.88970 2.13480 1.94969 2.19806 3.13946 -1.05127 1.04712 -0.00993 3.09553 0.86131 2.98067 -1.26272 -1.54763 0.57173 2.61153 -3.14142 -1.01453 1.02161 1.02745 -3.12884 -1.09270 -1.03289 1.09400 3.13015 -1.12333 3.04650 1.02949 1.00276 -1.11059 -3.12760 3.04798 0.93463 -1.08238 3.13174 -1.03579 1.01594 1.01098 3.12663 -1.10483 -1.02401 1.09165 -3.13981 2.77114 -0.40817 -1.31311 1.79076 0.70000 -2.47931 3.13493 1.03399 -1.04710 1.00393 -1.09701 3.10508 -1.01733 -3.11827 1.08382 -0.00002 -0.00007 0.00021 -0.00005 -0.00035 0.00006 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00008 -0.00003 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00002 0.00000 0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00006 -0.00001 0.00002 0.00005 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00008 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00012 -0.00010 0.00081 -0.00005 -0.00049 0.00032 -0.00001 0.00004 0.00006 -0.00046 -0.00004 0.00012 0.00006 -0.00004 0.00001 0.00014 -0.00007 -0.00011 0.00009 0.00007 -0.00005 -0.00005 0.00016 -0.00022 0.00036 0.00025 -0.00010 0.00003 0.00006 -0.00011 0.00012 0.00023 -0.00034 -0.00002 -0.00003 0.00011 0.00001 -0.00008 0.00001 -0.00052 0.00011 -0.00003 0.00068 0.00000 -0.00022 0.00003 0.00005 0.00009 0.00005 0.00013 -0.00037 0.00003 -0.00008 -0.00010 -0.00006 0.00003 0.00019 -0.00008 -0.00037 0.00046 -0.00008 -0.00018 -0.00007 0.00016 0.00063 -0.00147 -0.00084 -0.00106 -0.00206 -0.00143 -0.00165 0.00019 0.00017 0.00023 -0.00003 -0.00005 0.00001 0.00042 0.00040 0.00046 0.00026 -0.00006 -0.00015 0.00044 0.00012 0.00004 0.00022 -0.00010 -0.00018 0.00098 0.00110 0.00073 0.00102 0.00114 0.00077 0.00105 0.00116 0.00080 0.00237 0.00285 0.00223 0.00272 0.00246 0.00295 -0.00012 -0.00001 -0.00022 -0.00024 -0.00012 -0.00033 0.00011 0.00022 0.00001 -0.00011 -0.00003 0.00006 -0.00004 -0.00009 -0.00015 -0.00010 -0.00007 0.00002 0.00010 0.00001 -0.00001 -0.00023 -0.00002 0.00000 0.00006 0.00005 -0.00004 0.00004 0.00004 0.00005 0.00005 -0.00016 0.00003 0.00037 0.00022 0.00047 0.00019 0.00000 -0.00031 0.00003 0.00019 -0.00011 0.00002 -0.00001 0.00013 -0.00006 -0.00014 0.00006 -0.00004 -0.00030 0.00022 -0.00002 0.00024 -0.00011 -0.00010 -0.00012 -0.00007 0.00019 0.00018 -0.00008 -0.00019 0.00007 0.00012 -0.00002 0.00004 -0.00002 0.00019 -0.00021 0.00001 -0.00004 -0.00014 -0.00004 -0.00020 -0.00027 -0.00042 -0.00071 -0.00089 -0.00193 -0.00222 -0.00239 -0.00013 -0.00020 -0.00006 -0.00029 -0.00036 -0.00022 0.00003 -0.00005 0.00010 -0.00105 -0.00061 -0.00060 -0.00090 -0.00047 -0.00046 -0.00092 -0.00048 -0.00047 -0.00007 0.00002 -0.00019 -0.00003 0.00006 -0.00015 0.00001 0.00011 -0.00010 0.00096 0.00089 0.00070 0.00063 0.00092 0.00084 0.00003 0.00007 0.00008 0.00011 0.00014 0.00016 0.00000 0.00004 0.00005 0.00002 -0.00014 0.00087 -0.00008 -0.00058 0.00017 -0.00011 -0.00003 0.00008 -0.00036 -0.00003 0.00010 -0.00017 -0.00006 0.00001 0.00021 -0.00002 -0.00016 0.00013 0.00012 0.00000 0.00000 0.00000 -0.00019 0.00073 0.00047 0.00037 0.00023 0.00006 -0.00042 0.00015 0.00042 -0.00046 0.00001 -0.00004 0.00024 -0.00005 -0.00022 0.00007 -0.00057 -0.00019 0.00019 0.00066 0.00024 -0.00033 -0.00007 -0.00007 0.00002 0.00024 0.00031 -0.00045 -0.00017 -0.00001 0.00002 -0.00008 0.00006 0.00016 0.00011 -0.00057 0.00047 -0.00012 -0.00032 -0.00010 -0.00004 0.00036 -0.00189 -0.00155 -0.00195 -0.00399 -0.00365 -0.00405 0.00006 -0.00003 0.00017 -0.00032 -0.00041 -0.00021 0.00045 0.00036 0.00056 -0.00079 -0.00068 -0.00075 -0.00047 -0.00035 -0.00042 -0.00070 -0.00058 -0.00065 0.00090 0.00112 0.00054 0.00099 0.00120 0.00062 0.00106 0.00127 0.00069 0.00332 0.00373 0.00293 0.00334 0.00338 0.00379 -0.00009 0.00006 -0.00013 -0.00013 0.00002 -0.00017 0.00010 0.00026 0.00006 2.78390 1.87135 2.64316 1.88145 2.36421 2.76667 1.92725 1.93354 2.91776 2.97128 2.09462 2.09291 2.92072 2.09840 2.09891 2.87886 2.09442 2.89356 2.09212 2.09207 2.10255 2.10229 1.91158 1.90744 2.02420 1.99811 2.01287 1.95817 1.91871 1.90571 1.89825 1.90077 1.88055 1.95859 1.90460 1.91660 1.91531 1.90339 1.86291 2.02107 1.87951 1.92334 1.89158 1.86894 1.87435 1.96604 1.92067 1.92058 1.89392 1.89421 1.86539 1.86455 1.93401 1.93433 1.92073 1.92063 1.88987 2.13491 1.94912 2.19854 3.13934 -1.05158 1.04702 -0.00997 3.09589 0.85942 2.97912 -1.26467 -1.55162 0.56809 2.60748 -3.14136 -1.01456 1.02178 1.02713 -3.12926 -1.09291 -1.03244 1.09436 3.13070 -1.12413 3.04583 1.02874 1.00229 -1.11094 -3.12802 3.04728 0.93405 -1.08303 3.13264 -1.03468 1.01648 1.01196 3.12783 -1.10420 -1.02295 1.09292 -3.13912 2.77446 -0.40444 -1.31018 1.79410 0.70338 -2.47552 3.13484 1.03405 -1.04724 1.00380 -1.09699 3.10491 -1.01723 -3.11801 1.08388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000045 0.005776 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.331524e-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 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 22 10 23 10 7 20 21 6 7 11 12 8 13 14 10 15 9 16 17 18 19 1.4732 0.9903 1.3982 0.9957 1.2514 1.464 1.0199 1.0232 1.544 1.5725 1.1084 1.1075 1.5457 1.1105 1.1107 1.5233 1.1083 1.5313 1.107 1.107 1.1126 1.1125 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 7 7 20 6 6 6 7 7 11 5 5 5 8 8 13 4 4 4 5 5 10 6 6 6 9 9 16 1 1 1 8 8 18 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 22 23 20 21 21 7 11 12 11 12 12 8 13 14 13 14 14 5 10 15 10 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 7 7 109.5253 109.299 115.9361 114.4561 115.3076 112.1821 109.9307 109.2134 108.7531 108.882 107.7736 112.2188 109.1278 109.7995 109.7421 109.0687 106.7325 115.8312 107.6988 110.1886 108.3414 107.0682 107.4111 112.6499 110.05 110.0399 108.5001 108.5122 106.9044 106.8403 110.8109 110.8276 110.0543 110.0405 108.2721 122.3149 111.709 125.9398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 22 23 23 20 20 20 21 21 21 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 5 5 15 15 6 6 6 16 16 16 17 17 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 8 18 19 3 7 5 10 15 5 10 15 8 13 14 8 13 14 8 13 14 4 10 15 4 10 15 4 10 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 1 18 19 1 18 19 1 18 179.8776 -60.233 59.9956 -0.569 177.3606 49.3495 170.7799 -72.3484 -88.6725 32.758 149.6296 -179.9901 -58.1284 58.5342 58.8687 -179.2695 -62.6069 -59.1801 62.6817 179.3443 -64.3623 174.5516 58.9855 57.4539 -63.6321 -179.1982 174.6365 53.5504 -62.0157 179.4353 -59.3466 58.2088 57.9247 179.1428 -63.3018 -58.6713 62.5468 -179.8978 158.7745 -23.3867 -75.2356 102.6032 40.107 -142.0542 179.6182 59.2432 -59.9946 57.521 -62.8539 177.9082 -58.2889 -178.6638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.0691 AuxInfo=1/0/N:6,8,5,9,7,10,4,1,2,3/CRV:6.3,10.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s8;s2s3s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.598820 0.000000 8.406226 2.267905 0.000000 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85953 0.94327 0.90103 0.96952 1.21670 1.27947 0.18542 0.45625 0.48666 1.13228 0.85945 0.95020 0.86660 1.17355 1.05509 1.25202 0.38217 0.25002 0.48591 1.13250 0.85918 0.97771 0.83471 1.10993 1.25664 1.02690 0.27452 0.40869 0.31764 1.15939 0.83097 0.84833 0.77462 1.15527 0.93853 0.97129 0.44660 0.21435 0.16302 1.17427 0.81417 0.72687 0.60909 0.85232 0.91872 0.90578 0.04297 0.20782 0.17870 1.17426 0.81423 0.72370 0.60273 0.86279 0.90198 0.91069 0.05973 0.15643 0.16677 1.17429 0.81408 0.73407 0.56601 0.87678 0.81092 0.93789 0.07133 0.03810 0.21046 1.17424 0.81421 0.72626 0.59929 0.85605 0.90817 0.91891 0.03323 0.16196 0.18069 1.17434 0.81424 0.74606 0.58946 0.80709 0.88815 0.91966 0.06568 0.16125 0.19010 1.17460 0.81384 0.81087 0.20387 0.89070 0.80324 0.76420 0.13636 0.09821 0.16441 0.51653 0.26646 0.51488 0.25283 0.51837 0.27752 0.51995 0.29729 0.51599 0.21774 0.51581 0.26845 0.51533 0.26726 0.52446 0.28810 0.52440 0.28642 0.51123 0.22188 0.50784 0.23465 0.49975 0.15443 0.47730 0.13962 2.9376 0.0177 1.3605 3.2374 -66.3126 -60.4780 -60.6262 -19.1370 3.7627 0.2643 -3.8403 1.9942 1.8461 -19.1370 3.7627 0.2643 63.2872 12.1733 -0.5373 -15.9278 11.5329 41.0968 -8.1706 -1.8457 -6.0410 4.8566 -2453.1095 -336.2120 -130.5080 -340.4749 75.3384 -56.8400 5.2444 -1.9694 2.6924 -521.2353 -521.1212 -83.0814 9.1456 12.2991 6.6557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:6,8,5,9,7,10,4,1,2,3/CRV:6.3,10.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s8;s2s3s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.766843 0.000000 8.291945 2.322025 0.000000 6.842219 3.631610 2.771862 0.000000 4.976653 3.058641 3.389909 2.573365 0.000000 3.816386 4.407199 4.790859 3.154808 1.543968 0.000000 6.355773 2.418947 2.474709 1.463968 1.572525 2.586505 0.000000 2.412911 5.430949 5.904001 4.580325 2.564724 1.545673 3.968022 0.000000 1.473167 6.782007 7.267154 5.558746 3.933679 2.560650 5.147135 1.531292 0.000000 7.482974 1.398244 1.251391 2.412396 2.510165 3.897790 1.523318 5.072731 6.411727 0.000000 5.099463 3.521087 3.271688 2.817468 1.108439 2.186149 2.195955 2.805912 4.235408 2.764757 0.000000 5.089109 2.699075 3.686443 3.490352 1.107467 2.176174 2.196930 2.796855 4.218664 2.682880 1.790129 0.000000 4.136757 4.457329 5.215033 3.484724 2.177281 1.110454 2.804546 2.186726 2.797009 4.163604 3.097948 2.520043 0.000000 4.124924 5.013377 4.952407 2.827226 2.186143 1.110689 2.818420 2.178182 2.792417 4.235412 2.541040 3.096925 1.782392 0.000000 6.512964 2.516268 3.246544 2.119321 2.173552 2.785635 1.108328 4.221262 5.232717 2.135246 3.086983 2.503850 2.544907 3.128988 0.000000 2.614101 5.729086 5.863602 4.739693 2.811424 2.188125 4.273952 1.107029 2.155494 5.228593 2.597383 3.148189 3.104656 2.532219 4.773992 0.000000 2.620703 5.250185 6.087138 5.163050 2.802268 2.187984 4.267765 1.107014 2.155641 5.171649 3.138228 2.577991 2.547112 3.098610 4.418934 1.778675 0.000000 2.138417 7.209397 7.394208 5.399270 4.245624 2.809389 5.287205 2.179736 1.112621 6.641944 4.446538 4.776205 3.141769 2.581123 5.442435 2.513829 3.084650 0.000000 2.138522 6.833835 7.579548 5.786928 4.243292 2.815115 5.288468 2.179457 1.112486 6.601445 4.789133 4.418315 2.592762 3.152994 5.137151 3.084168 2.508619 1.803251 0.000000 6.346971 4.484313 3.760305 1.019914 2.808633 2.864598 2.118848 4.262529 5.011002 3.347659 3.073027 3.836653 3.191109 2.226142 2.569137 4.453447 5.010940 4.694428 5.241556 0.000000 7.390855 3.870945 2.362971 1.023198 3.070638 3.856034 2.104853 5.138851 6.199912 2.495158 2.962018 3.967405 4.360414 3.490934 2.962196 5.094804 5.728152 5.999027 6.559046 1.726085 0.000000 0.990348 8.641519 9.170407 7.552498 5.840916 4.567340 7.146755 3.287529 2.031315 8.345981 6.005139 5.991028 4.767587 4.758599 7.237243 3.530643 3.534749 2.413839 2.412568 6.970488 8.136655 0.000000 8.582793 0.995662 2.399185 4.352991 3.896795 5.320744 3.284933 6.265703 7.667330 1.966380 4.176676 3.495287 5.432605 5.911282 3.472231 6.470022 6.035613 8.106958 7.763312 5.275393 4.408125 9.484877 0.000000 3.1822322 0.4145109 0.3889713 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= 123 123 123 123 123 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 18777 LenC2= 3455 LenP2D= 11983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.92D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.897071510538 -515.997592908208 -0.100521397670 -516.087253887465 -0.089660979257 -515.358435785979 0.728818101486 -516.119001482808 -0.760565696829 -516.194972854564 -0.075971371756 -516.197739164203 -0.002766309639 -516.197969277752 -0.000230113549 -516.197994851965 -0.000025574212 -516.198064844269 -0.000069992305 -516.198064152419 0.000000691851 -516.198065003088 -0.000000850669 -516.198065018726 -0.000000015638 -516.198065024076 -0.000000005350 -516.198065024503 -0.000000000427 -516.198065024508 -0.000000000005 -516.198065024504 0.000000000005 -516.198065025 17 5.144423239778e+02 -2.288609929853e+03 7.179732217778e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15575587e+00 6.95580058e-03 5.35256892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011029947 0.024364351 -0.018724214 0.012655799 0.026063704 0.015307685 -0.028212597 -0.012889098 -0.022489868 0.000695333 -0.010290554 0.003799830 0.010419125 0.014105295 0.005722482 0.005390826 -0.000385051 -0.000492745 -0.002134550 -0.003144848 -0.008326804 0.000667946 0.005717106 -0.003510891 -0.017436297 -0.009440606 0.007203127 0.015157793 -0.012182682 0.008562774 -0.002337817 -0.002265756 -0.007138796 0.000209761 0.006757266 0.001626113 -0.000853882 -0.000549279 0.008879314 -0.000745899 -0.009358275 -0.001287318 0.002403421 0.002082140 0.006586672 0.000958953 -0.001480199 -0.007161009 0.001119005 0.006521685 0.003170379 -0.005574114 -0.013721156 -0.000699192 -0.005940976 -0.002954625 0.013324769 0.003798474 -0.007109563 0.009161207 -0.008330608 -0.001604481 -0.011144681 0.016858806 -0.002029019 0.001666260 -0.009798451 0.003793647 -0.004035094 0.028212597 0.009904943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -516.212696367234 -516.212797837504 -0.000101470271 -516.212790494488 0.000007343016 -516.212799310132 -0.000008815644 -516.212775226076 0.000024084056 -516.212775127524 0.000000098551 -516.212775301755 -0.000000174230 -516.212775297381 0.000000004374 -516.212775310323 -0.000000012943 -516.212775310419 -0.000000000096 -516.212775310425 -0.000000000006 -516.212775310426 -0.000000000001 -516.212775310 12 5.137811088837e+02 -2.274562386426e+03 7.114260699419e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.816862 -18.772942 -18.758229 -13.972958 -10.040871 -9.950641 -9.945408 -9.904333 -9.903201 -9.894860 -1.022909 -0.942788 -0.922896 -0.811777 -0.727372 -0.681662 -0.637502 -0.570268 -0.535068 -0.526650 -0.478251 -0.451350 -0.439072 -0.423537 -0.418261 -0.404649 -0.392177 -0.375868 -0.362506 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85948 0.94616 0.91778 0.96029 1.22286 1.24725 0.20293 0.47517 0.48639 1.13237 0.85936 0.95514 0.88626 1.16032 1.06251 1.22185 0.38612 0.28957 0.46004 1.13254 0.85916 0.97742 0.85090 1.11316 1.22297 1.03857 0.32253 0.42703 0.29255 1.15920 0.83131 0.82251 0.76046 1.07328 0.92610 1.10702 0.34703 0.21057 0.37850 1.17433 0.81418 0.72689 0.62533 0.83912 0.90408 0.90424 0.04678 0.18133 0.17006 1.17430 0.81425 0.72275 0.62035 0.85678 0.89573 0.90225 0.06109 0.14808 0.15806 1.17435 0.81411 0.73326 0.57512 0.86319 0.79898 0.93670 0.04353 0.01510 0.18443 1.17428 0.81423 0.72628 0.60615 0.84929 0.90513 0.91115 0.03170 0.16756 0.18220 1.17444 0.81423 0.74352 0.61417 0.78647 0.88628 0.89842 0.06964 0.17010 0.18177 1.17470 0.81383 0.81196 0.24919 0.85302 0.78576 0.77533 0.13832 0.11902 0.13060 0.51141 0.27820 0.51139 0.27061 0.51285 0.29101 0.51434 0.31136 0.51149 0.24664 0.51154 0.26945 0.51147 0.27131 0.51576 0.29720 0.51571 0.29515 0.50171 0.22606 0.49179 0.20238 0.49039 0.16702 0.47265 0.14655 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 O O O N C C C C C C H H H H H H H H H H H H H -0.450690 -0.413556 -0.236829 -0.615982 -0.386352 -0.353624 -0.138753 -0.367963 -0.339057 0.148272 0.210383 0.217999 0.196136 0.174306 0.241866 0.219004 0.217219 0.187035 0.189142 0.272231 0.305826 0.342589 0.380795 0.00000 8.25228346e-01 -1.50069755e-01 5.13798912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0975 -0.3814 1.3059 2.5001 -61.3461 -58.6707 -64.0896 -14.8798 4.5261 1.4854 0.0227 2.6981 -2.7208 -14.8798 4.5261 1.4854 42.2248 6.3445 2.5029 -23.2263 3.3127 42.5571 -2.7250 -0.9412 -8.0702 0.7794 -2351.8994 -321.0577 -163.3345 -277.1059 66.4027 -45.9518 11.2921 -8.9059 -0.4057 -508.8923 -555.1939 -93.3205 22.5853 17.9551 6.3242 0 -516.2127753 3.594E-9 9.823E-5 0.016861,2.0059647,-2.0228257,-11.0627355,3.3650428,1.1043746 C01 [X(C6H13N1O3)] 0.8252283 -0.1500698 0.5137989 @ 0.000031424 -0.000033665 0.000023462 -0.000017433 0.000199845 0.000092389 0.000213766 0.000090725 0.000254895 0.000114482 -0.000012331 -0.000071641 -0.000081010 -0.000149913 0.000016605 0.000043529 0.000038475 0.000005137 0.000064527 0.000126797 0.000126809 0.000056423 -0.000103929 0.000092329 -0.000013752 0.000000492 0.000011245 -0.000324341 -0.000285818 -0.000413705 0.000000017 0.000032318 0.000005871 0.000049864 0.000044579 -0.000031304 0.000001965 0.000017367 -0.000013086 0.000020243 -0.000005910 0.000001615 -0.000019989 -0.000005444 -0.000027693 -0.000023535 0.000030335 -0.000047289 -0.000017067 0.000048517 -0.000038902 -0.000010157 -0.000008197 -0.000006489 -0.000005171 0.000011464 0.000011153 -0.000042114 -0.000027323 0.000021522 -0.000026464 -0.000017910 0.000008130 -0.000053185 0.000029271 -0.000024113 0.000037978 -0.000019745 0.000003060 134.0691 AuxInfo=1/0/N:6,8,5,9,7,10,4,1,2,3/CRV:6.3,10.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s8;s2s3s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000097725 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:6,8,5,9,7,10,4,1,2,3/CRV:6.3,10.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s8;s2s3s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12017.inp" -scrdir="/scratch/" chk=000097725-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 0 0 0 0 0 0 1 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 (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| 0.000423 0.000099 0.019099 0.006118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.251145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.1424522849 126 292 126 40 40 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 23 23 23 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 0 134.0691 AuxInfo=1/0/N:6,8,5,9,7,10,4,1,2,3/CRV:6.3,10.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s8;s2s3s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.766844 0.000000 8.291945 2.322025 0.000000 6.842218 3.631610 2.771862 0.000000 4.976654 3.058641 3.389909 2.573365 0.000000 3.816386 4.407200 4.790860 3.154809 1.543969 0.000000 6.355773 2.418947 2.474710 1.463968 1.572525 2.586506 0.000000 2.412911 5.430950 5.904001 4.580325 2.564724 1.545673 3.968022 0.000000 1.473166 6.782008 7.267155 5.558746 3.933680 2.560650 5.147136 1.531292 0.000000 7.482974 1.398244 1.251391 2.412395 2.510165 3.897791 1.523318 5.072731 6.411727 0.000000 5.099463 3.521087 3.271689 2.817468 1.108439 2.186149 2.195955 2.805912 4.235408 2.764757 0.000000 5.089109 2.699075 3.686443 3.490351 1.107467 2.176174 2.196929 2.796855 4.218664 2.682880 1.790128 0.000000 4.136756 4.457329 5.215034 3.484725 2.177282 1.110454 2.804546 2.186726 2.797009 4.163604 3.097948 2.520042 0.000000 4.124924 5.013377 4.952407 2.827226 2.186143 1.110689 2.818420 2.178182 2.792418 4.235412 2.541039 3.096925 1.782393 0.000000 6.512964 2.516268 3.246544 2.119320 2.173552 2.785636 1.108328 4.221262 5.232717 2.135246 3.086983 2.503850 2.544907 3.128988 0.000000 2.614101 5.729086 5.863603 4.739693 2.811424 2.188125 4.273952 1.107029 2.155494 5.228593 2.597382 3.148189 3.104655 2.532218 4.773992 0.000000 2.620703 5.250186 6.087139 5.163050 2.802269 2.187984 4.267765 1.107014 2.155641 5.171649 3.138228 2.577992 2.547112 3.098610 4.418934 1.778675 0.000000 2.138417 7.209397 7.394208 5.399270 4.245624 2.809388 5.287205 2.179736 1.112621 6.641944 4.446537 4.776205 3.141768 2.581123 5.442435 2.513829 3.084650 0.000000 2.138522 6.833835 7.579548 5.786928 4.243292 2.815115 5.288468 2.179456 1.112487 6.601444 4.789133 4.418314 2.592762 3.152994 5.137151 3.084167 2.508618 1.803251 0.000000 6.346971 4.484313 3.760306 1.019915 2.808633 2.864599 2.118848 4.262530 5.011003 3.347660 3.073028 3.836653 3.191109 2.226142 2.569137 4.453447 5.010940 4.694428 5.241556 0.000000 7.390855 3.870945 2.362971 1.023198 3.070637 3.856035 2.104853 5.138852 6.199912 2.495158 2.962018 3.967405 4.360414 3.490934 2.962197 5.094803 5.728152 5.999026 6.559046 1.726085 0.000000 0.990348 8.641519 9.170408 7.552498 5.840916 4.567339 7.146755 3.287529 2.031314 8.345981 6.005139 5.991028 4.767587 4.758599 7.237243 3.530643 3.534749 2.413839 2.412568 6.970488 8.136655 0.000000 8.582793 0.995661 2.399184 4.352991 3.896795 5.320744 3.284933 6.265703 7.667330 1.966381 4.176676 3.495286 5.432605 5.911282 3.472230 6.470022 6.035614 8.106958 7.763311 5.275394 4.408125 9.484877 0.000000 C6H13NO3 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 0 134.0691 AuxInfo=1/0/N:6,8,5,9,7,10,4,1,2,3/CRV:6.3,10.1/rA:23OOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s8;s2s3s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.1822332 0.4145109 0.3889713 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= 18777 LenC2= 3455 LenP2D= 11983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.92D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.923218530107 -516.019198647075 -0.095980116967 -516.102527390184 -0.083328743110 -515.318130515355 0.784396874830 -516.127665160816 -0.809534645462 -516.210712475308 -0.083047314492 -516.212423200109 -0.001710724801 -516.212790045168 -0.000366845059 -516.212821879169 -0.000031834001 -516.212783717813 0.000038161356 -516.212783154086 0.000000563727 -516.212783850322 -0.000000696236 -516.212783866798 -0.000000016475 -516.212783871582 -0.000000004784 -516.212783872185 -0.000000000604 -516.212783872208 -0.000000000023 -516.212783872203 0.000000000005 -516.212783872 17 5.137811089287e+02 -2.274562453953e+03 7.114261088674e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104329. IVT= 68200 IEndB= 68200 NGot= 4160749568 MDV= 4128669368 LenX= 4128669368 LenY= 4128653051 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33067015. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.78D-15 1.39D-09 XBig12= 8.72D+01 3.17D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.78D-15 1.39D-09 XBig12= 2.17D+01 1.66D+00. 69 vectors produced by pass 2 Test12= 4.78D-15 1.39D-09 XBig12= 3.00D-02 3.15D-02. 69 vectors produced by pass 3 Test12= 4.78D-15 1.39D-09 XBig12= 1.06D-05 3.87D-04. 32 vectors produced by pass 4 Test12= 4.78D-15 1.39D-09 XBig12= 6.11D-10 2.13D-06. 3 vectors produced by pass 5 Test12= 4.78D-15 1.39D-09 XBig12= 3.45D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 311 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.837 2.404 76.774 -5.852 2.216 66.514 137.466 -2.892 129.586 -16.969 13.433 120.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT425.600S 2017-06-21T21:32:30.000+02:00 -18.81686 -18.77294 -18.75823 -13.97295 -10.04087 -9.95064 -9.94541 -9.90433 -9.90320 -9.89486 -1.02291 -0.94279 -0.92290 -0.81178 -0.72737 -0.68166 -0.63750 -0.57027 -0.53507 -0.52665 -0.47825 -0.45135 -0.43907 -0.42354 -0.41826 -0.40465 -0.39218 -0.37587 -0.36251 -0.35264 -0.33935 -0.31525 -0.30750 -0.30615 -0.29058 -0.28017 -0.27537 -0.23935 -0.21756 -0.17781 -0.05513 0.03212 0.03508 0.06592 0.07762 0.10016 0.10809 0.11654 0.12410 0.13776 0.14665 0.15421 0.17212 0.17612 0.17658 0.18483 0.19718 0.20630 0.21108 0.22742 0.23521 0.24769 0.27038 0.27537 0.29415 0.30172 0.31370 0.33093 0.34502 0.35212 0.37858 0.38872 0.41295 0.42053 0.43627 0.44795 0.46298 0.47111 0.48170 0.50794 0.53755 0.57542 0.60268 0.62367 0.63894 0.65238 0.68398 0.71351 0.76230 0.76884 0.80299 0.82382 0.83857 0.85419 0.88947 0.92060 0.94008 0.95873 0.97165 0.98743 1.01437 1.03018 1.03441 1.05308 1.06368 1.13418 1.14879 1.15440 1.18499 1.24457 1.28748 1.39776 1.45067 1.60173 1.65253 1.69906 22.39416 22.50276 22.56948 22.61252 22.64939 22.66869 31.48273 41.45404 41.48255 41.52255 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 O O O N C C C C C C H H H H H H H H H H H H H -0.450677 -0.413566 -0.236853 -0.615975 -0.386405 -0.353658 -0.138760 -0.367978 -0.339098 0.148322 0.210404 0.218019 0.196157 0.174322 0.241866 0.219014 0.217229 0.187044 0.189154 0.272231 0.305822 0.342590 0.380794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.108087 -0.032772 -0.236853 -0.037922 0.042018 0.016821 0.103106 0.068265 0.037100 0.148322 0.00000 8.30235297e-01 1.19676968e-01 -5.13698823e-01 1.04836527e+02 2.40367496e+00 7.67741736e+01 -5.85160004e+00 2.21558859e+00 6.65135060e+01 -7.7054 0.0001 0.0009 0.0011 6.8788 15.1767 42.3066 61.6071 63.8937 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 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 42.2319 61.0279 63.6897 81.3949 127.3952 135.3181 176.3907 219.3239 232.2962 272.0164 299.1876 352.2407 377.2044 449.8181 479.1628 517.8685 591.8082 606.1486 701.5806 755.9429 799.4431 831.3036 897.5893 955.5440 971.6149 1013.3383 1046.5861 1052.1585 1072.9097 1083.5051 1129.6388 1156.4464 1193.3958 1205.6242 1237.9531 1257.3487 1267.3071 1287.0697 1297.2785 1312.6643 1321.9241 1356.4944 1382.3455 1414.3476 1453.9396 1467.8131 1475.8366 1488.8542 1603.6588 1667.5718 2925.5875 2950.1929 2973.2733 2976.8690 2988.8371 2994.5257 2997.9948 3047.3973 3062.9704 3491.9552 3513.6807 3566.6485 3636.3127 6.7560 2.1671 4.0602 4.6599 2.2309 2.3188 3.7234 1.2082 4.5573 1.0860 3.9715 2.7386 2.8671 4.2766 1.4887 2.9494 1.5074 2.5737 4.0340 1.1322 1.3475 2.4055 1.7954 2.2637 4.4242 2.3778 3.6799 2.9549 2.0822 2.0863 1.2834 1.3408 1.5449 1.4712 1.3708 1.3639 1.4352 1.1197 1.1252 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