Gaussian 09 GINC-KIMIK2131 CBGUSER 000070705 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,8,1,2/CRV:1.3,2.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s7;s4;s4;s3;s3;s5;s5;s6;s6;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12898.inp" -scrdir="/scratch/" chk=000070705.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 000070705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 8 21 8 4 5 12 13 6 10 11 7 14 15 8 16 17 9 18 19 20 1.359 0.981 1.223 1.5341 1.5327 1.0974 1.0977 1.5298 1.0972 1.0971 1.5008 1.0967 1.0973 1.5126 1.0959 1.0959 1.3378 1.0868 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 12 3 3 3 6 6 10 3 3 3 7 7 14 4 4 4 8 8 16 5 5 9 1 1 2 7 7 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 21 5 12 13 12 13 13 6 10 11 10 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 18 2 6 6 19 20 20 111.8607 113.3209 109.242 108.8541 109.3007 109.2662 106.6387 112.3581 109.4586 109.3881 109.4414 109.5024 106.521 113.3273 109.2607 109.0691 108.3259 110.1946 106.4267 113.2339 109.4509 109.5213 107.8868 107.8398 108.805 123.9291 117.3203 118.7496 123.0142 111.4088 125.5678 120.4098 121.5831 118.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 10 10 10 11 11 11 3 3 14 14 15 15 4 4 16 16 17 17 5 5 18 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 4 4 4 4 4 4 4 4 4 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 9 9 9 9 2 6 6 10 11 6 10 11 6 10 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 9 18 9 18 1 2 1 2 1 2 19 20 19 20 -0.3922 -179.3453 179.9306 58.1262 -58.2371 -57.9484 -179.7528 63.8839 58.1344 -63.67 179.9668 -176.3895 62.7202 -53.2393 61.5223 -59.368 -175.3275 -54.824 -175.7143 68.3262 179.8479 -59.7488 59.4549 -58.3379 62.0654 -178.731 58.0807 178.484 -62.3124 117.4788 -62.8925 -121.1047 58.5241 -5.0493 174.5794 178.8826 -0.0382 57.5944 -121.3264 -59.7731 121.3061 179.8208 -0.2438 0.197 -179.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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= 3081 NPrTT= 15450 LenC2= 2857 LenP2D= 10052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.08D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00301 0.00320 0.00372 0.00611 0.01664 0.02230 0.02885 0.02921 0.03531 0.03538 0.03656 0.04106 0.04562 0.04799 0.04842 0.05110 0.05449 0.08217 0.08279 0.09215 0.09469 0.12149 0.12182 0.12969 0.13299 0.14755 0.15990 0.16000 0.16177 0.21578 0.21844 0.21906 0.21973 0.22917 0.23633 0.26470 0.28743 0.29148 0.29749 0.30771 0.32654 0.33928 0.33971 0.33993 0.34008 0.34032 0.34049 0.34172 0.34472 0.35214 0.35508 0.35593 0.45694 0.51383 0.63942 0.90532 RFO step: Lambda=-8.79496366D-08. 1 2 3 0.00210655 0.00000325 0.00000000 0.00000237 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.65862 1.88195 2.36194 2.91790 2.93307 2.09776 2.09498 2.91053 2.09154 2.09214 2.86170 2.09967 2.09258 2.86469 2.09366 2.09373 2.56433 2.08312 2.07107 2.07377 1.90311 1.96226 1.91418 1.92020 1.90532 1.90152 1.85733 1.95524 1.91832 1.91795 1.91006 1.90986 1.84941 1.96759 1.89001 1.91435 1.90912 1.91739 1.86220 1.97639 1.93976 1.93906 1.88081 1.88100 1.84039 2.18905 2.01871 2.07541 2.12396 1.93533 2.22390 2.12492 2.11997 2.03829 0.00058 -3.14079 3.14069 1.01321 -1.01555 -1.01923 3.13648 1.10772 1.01802 -1.10946 -3.13822 3.09934 0.98461 -1.04134 0.97103 -1.14370 3.11354 -1.05057 3.11789 1.09194 -3.13877 -1.01878 1.02470 -1.00657 1.11341 -3.12629 1.01284 3.13283 -1.10688 2.13087 -1.00518 -2.04850 1.09864 -0.00994 3.13720 3.13912 -0.00223 0.98633 -2.15502 -0.99204 2.14980 -3.13944 0.00431 -0.00356 3.14020 -0.00012 0.00003 0.00020 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00001 0.00013 0.00008 -0.00016 0.00008 0.00005 0.00008 0.00001 0.00003 0.00008 0.00011 0.00007 0.00029 0.00002 -0.00001 -0.00002 0.00009 0.00003 0.00005 0.00018 -0.00006 -0.00007 -0.00004 0.00004 0.00015 -0.00001 -0.00013 0.00005 0.00006 0.00000 0.00000 0.00003 0.00016 0.00004 0.00008 -0.00014 -0.00004 -0.00012 -0.00015 0.00005 0.00011 -0.00005 -0.00004 0.00010 0.00004 0.00001 -0.00005 0.00017 -0.00011 -0.00006 -0.00005 -0.00001 0.00006 0.00010 0.00000 0.00057 0.00062 0.00052 0.00052 0.00058 0.00048 0.00044 0.00050 0.00040 0.00112 0.00117 0.00124 0.00123 0.00128 0.00135 0.00114 0.00119 0.00126 -0.00020 -0.00034 -0.00012 -0.00023 -0.00036 -0.00015 -0.00020 -0.00033 -0.00011 0.00271 0.00249 0.00278 0.00256 0.00253 0.00231 0.00078 0.00067 0.00085 0.00074 0.00078 0.00068 -0.00038 -0.00026 -0.00015 -0.00003 -0.00012 0.00005 0.00009 -0.00003 0.00004 -0.00004 -0.00002 -0.00009 -0.00002 -0.00002 -0.00007 -0.00003 -0.00002 -0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00004 0.00010 -0.00003 0.00000 -0.00007 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00006 -0.00002 0.00009 -0.00005 0.00004 -0.00011 0.00003 -0.00006 0.00004 -0.00022 0.00026 -0.00004 0.00004 0.00001 -0.00005 0.00005 0.00013 0.00027 0.00032 0.00030 0.00023 0.00027 0.00026 0.00025 0.00029 0.00028 -0.00024 -0.00019 -0.00020 -0.00020 -0.00015 -0.00016 -0.00025 -0.00021 -0.00022 0.00025 0.00020 0.00010 0.00023 0.00018 0.00008 0.00020 0.00015 0.00005 0.00091 0.00105 0.00088 0.00102 0.00088 0.00102 0.00058 0.00067 0.00062 0.00070 0.00076 0.00084 0.00024 -0.00015 0.00010 -0.00029 -0.00027 0.00006 0.00022 0.00004 -0.00012 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00007 0.00005 0.00023 0.00003 -0.00001 -0.00004 0.00008 0.00000 0.00004 0.00013 -0.00007 -0.00009 -0.00006 0.00002 0.00019 0.00002 -0.00002 0.00001 0.00007 -0.00007 -0.00004 0.00005 0.00017 0.00004 0.00009 -0.00018 -0.00002 -0.00011 -0.00009 0.00002 0.00020 -0.00010 -0.00001 -0.00002 0.00007 -0.00005 -0.00001 -0.00005 0.00015 -0.00010 -0.00001 0.00000 0.00001 0.00016 0.00014 0.00084 0.00094 0.00083 0.00075 0.00085 0.00074 0.00069 0.00079 0.00068 0.00088 0.00098 0.00104 0.00103 0.00113 0.00119 0.00089 0.00098 0.00104 0.00004 -0.00014 -0.00002 0.00000 -0.00019 -0.00007 0.00000 -0.00018 -0.00007 0.00363 0.00354 0.00366 0.00357 0.00341 0.00333 0.00136 0.00134 0.00147 0.00144 0.00154 0.00152 -0.00014 -0.00041 -0.00005 -0.00032 2.65835 1.88200 2.36215 2.91795 2.93296 2.09780 2.09501 2.91052 2.09154 2.09215 2.86171 2.09974 2.09264 2.86492 2.09369 2.09372 2.56428 2.08320 2.07108 2.07381 1.90323 1.96219 1.91409 1.92013 1.90533 1.90171 1.85735 1.95521 1.91834 1.91801 1.90999 1.90982 1.84946 1.96775 1.89005 1.91444 1.90894 1.91738 1.86209 1.97629 1.93978 1.93925 1.88071 1.88099 1.84037 2.18912 2.01866 2.07539 2.12390 1.93548 2.22380 2.12491 2.11997 2.03830 0.00074 -3.14065 3.14153 1.01415 -1.01472 -1.01848 3.13732 1.10846 1.01871 -1.10867 -3.13754 3.10022 0.98558 -1.04030 0.97207 -1.14257 3.11473 -1.04968 3.11887 1.09299 -3.13873 -1.01892 1.02468 -1.00658 1.11323 -3.12636 1.01284 3.13264 -1.10694 2.13449 -1.00164 -2.04484 1.10221 -0.00653 3.14053 3.14048 -0.00090 0.98780 -2.15358 -0.99050 2.15132 -3.13958 0.00391 -0.00361 3.13987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000026 0.009169 0.002106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462600e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 8 21 8 4 5 12 13 6 10 11 7 14 15 8 16 17 9 18 19 20 1.4069 0.9959 1.2499 1.5441 1.5521 1.1101 1.1086 1.5402 1.1068 1.1071 1.5143 1.1111 1.1073 1.5159 1.1079 1.108 1.357 1.1023 1.096 1.0974 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 4 4 4 5 5 12 3 3 3 6 6 10 3 3 3 7 7 14 4 4 4 8 8 16 5 5 9 1 1 2 7 7 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 21 5 12 13 12 13 13 6 10 11 10 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 18 2 6 6 19 20 20 109.0399 112.4295 109.6743 110.0192 109.1666 108.9488 106.417 112.0267 109.9117 109.8902 109.4385 109.4268 105.9634 112.7345 108.2897 109.684 109.3847 109.8586 106.696 113.2386 111.1398 111.0997 107.7626 107.7733 105.4467 125.4234 115.6638 118.912 121.6938 110.8862 127.42 121.7492 121.4652 116.7854 -DE/DX = 0.0|-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 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 21 21 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 10 10 10 11 11 11 3 3 14 14 15 15 4 4 16 16 17 17 5 5 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 4 4 4 4 4 4 4 4 4 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 9 9 9 2 6 6 10 11 6 10 11 6 10 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 9 18 9 18 1 2 1 2 1 2 19 20 19 0.0333 -179.9538 179.9482 58.0528 -58.1865 -58.3977 179.707 63.4677 58.3281 -63.5673 -179.8065 177.5791 56.4138 -59.6643 55.6362 -65.5291 178.3928 -60.193 178.6417 62.5636 -179.8383 -58.372 58.711 -57.6725 63.7939 -179.1231 58.0314 179.4977 -63.4193 122.0896 -57.5927 -117.3705 62.9473 -0.5693 179.7484 179.8582 -0.1281 56.5125 -123.4737 -56.8395 123.1743 -179.8765 0.2472 -0.2037 -DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,7,5,3,4,6,8,1,2/CRV:1.3,2.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s7;s4;s4;s3;s3;s5;s5;s6;s6;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270119 0.000000 4.919210 4.378581 0.000000 3.735826 2.857166 1.534125 0.000000 6.257710 5.299474 1.532711 2.562121 0.000000 2.373901 2.436331 2.545447 1.529796 3.921611 0.000000 7.452342 6.723918 2.534450 3.903316 1.500818 5.079123 0.000000 1.358951 1.222974 3.903012 2.540463 5.102327 1.512616 6.401958 0.000000 8.392520 7.621742 3.578062 4.871184 2.506683 6.050478 1.337784 7.342460 0.000000 4.024784 2.795147 2.163028 1.097151 2.792032 2.159007 4.172317 2.775091 4.902774 0.000000 4.035214 2.792043 2.162055 1.097057 2.791756 2.159718 4.208086 2.774023 5.282044 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13229 0.85944 0.95190 0.86750 1.00541 1.20686 1.26574 0.18839 0.41208 0.50729 1.13248 0.85921 0.97528 0.83829 1.30892 1.07464 1.01587 0.43897 0.20597 0.36707 1.17427 0.81423 0.72637 0.60190 0.85838 0.88653 0.92560 0.03598 0.13344 0.20879 1.17425 0.81425 0.72464 0.60509 0.85253 0.88813 0.93682 0.04350 0.10667 0.22675 1.17424 0.81420 0.72806 0.63593 0.86955 0.88970 0.93304 0.06896 0.13810 0.21068 1.17420 0.81418 0.72863 0.62048 0.85521 0.90982 0.94026 0.07337 0.15252 0.22531 1.17448 0.81410 0.76283 0.43167 0.88457 0.80510 0.89349 0.02322 0.16061 0.10046 1.17461 0.81396 0.81010 0.20844 0.88236 0.85555 0.71711 0.11140 0.08645 0.18313 1.17443 0.81425 0.75607 0.56897 0.90967 0.82761 0.89151 0.19659 0.27775 0.18631 0.51647 0.26297 0.51622 0.26571 0.51889 0.28513 0.51762 0.27273 0.51575 0.27672 0.51685 0.27678 0.51125 0.23835 0.51144 0.23958 0.52199 0.25298 0.51838 0.26328 0.51846 0.25515 0.47834 0.14404 0.2684 -1.4799 -0.2498 1.5246 -51.0439 -61.2643 -52.8466 -2.7474 0.5692 1.0079 4.0077 -6.2127 2.2050 -2.7474 0.5692 1.0079 87.9338 0.2711 -0.6824 -9.5768 -16.5228 5.4109 6.1730 1.5369 -1.3509 -5.7684 -2355.7805 -227.6506 -115.0373 36.3438 13.2842 -1.7865 -1.9628 7.7690 0.9737 -575.9396 -469.9082 -51.1387 15.6917 2.1729 -2.0927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,7,5,3,4,6,8,1,2/CRV:1.3,2.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s7;s4;s4;s3;s3;s5;s5;s6;s6;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321466 0.000000 4.965264 4.444000 0.000000 3.787177 2.913924 1.544088 0.000000 6.318385 5.364483 1.552116 2.573344 0.000000 2.407911 2.482523 2.557383 1.540187 3.944500 0.000000 7.518095 6.801892 2.553236 3.924919 1.514345 5.110245 0.000000 1.406879 1.249883 3.919322 2.551992 5.125136 1.515928 6.435078 0.000000 8.561738 7.804089 3.656232 4.978448 2.552802 6.171368 1.356985 7.476319 0.000000 4.084397 2.841270 2.184782 1.106796 2.806711 2.175267 4.230374 2.785320 5.063885 0.000000 4.087542 2.844617 2.184742 1.107113 2.807556 2.175352 4.206115 2.788031 5.354870 1.767681 0.000000 5.091264 4.874667 1.110087 2.184184 2.184656 2.791829 2.766947 4.209503 4.019121 3.101122 2.543400 0.000000 5.093619 4.877910 1.108617 2.187523 2.180734 2.796064 2.798389 4.212742 3.614509 2.548608 3.103041 1.776783 0.000000 6.476828 5.295283 2.173937 2.771999 1.111095 4.208316 2.155157 5.218033 3.242537 3.095966 2.546556 2.535229 3.087930 0.000000 6.518888 5.351325 2.189322 2.818235 1.107348 4.247049 2.158413 5.265846 2.677832 2.597715 3.152216 3.100699 2.529972 1.779805 0.000000 2.618952 3.175518 2.812462 2.197831 4.260870 1.107916 5.268534 2.133136 6.180656 2.555751 3.105228 3.136688 2.594742 4.771182 4.462833 0.000000 2.621660 3.174234 2.814513 2.197352 4.262516 1.107953 5.251360 2.133303 6.422812 3.104712 2.552695 2.591714 3.142696 4.435584 4.806264 1.763213 0.000000 7.684235 7.171739 2.868494 4.300524 2.225833 5.314945 1.102341 6.698717 2.122017 4.839353 4.489215 2.631500 3.189413 2.590490 3.122282 5.523473 5.223149 0.000000 9.453840 8.819892 4.543921 5.952533 3.549027 7.064190 2.146553 8.427185 1.095965 6.109629 6.324495 4.733006 4.434115 4.163602 3.770774 7.027869 7.217635 2.466851 0.000000 8.683123 7.768579 3.981272 5.102233 2.823313 6.353263 2.144827 7.549057 1.097391 4.945988 5.531723 4.590309 3.855524 3.551876 2.489708 6.309875 6.779192 3.111081 1.867994 0.000000 0.995883 2.391544 5.811349 4.515017 7.084329 3.274411 8.354721 1.971100 9.391298 4.685754 4.689798 5.983409 5.985396 7.169335 7.215100 3.534335 3.536732 8.557705 10.317075 9.459185 0.000000 6.3506413 0.4515063 0.4330501 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= 112 112 112 112 112 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 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 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= 3081 NPrTT= 15450 LenC2= 2846 LenP2D= 10002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.17D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.555815090124 -423.557541771653 -0.001726681529 -423.734733594980 -0.177191823327 -423.567218360673 0.167515234306 -423.801490338597 -0.234271977924 -423.826486671621 -0.024996333024 -423.826870076304 -0.000383404683 -423.826936726245 -0.000066649941 -423.826944114443 -0.000007388198 -423.827126580246 -0.000182465803 -423.827126497405 0.000000082841 -423.827126668015 -0.000000170609 -423.827126678812 -0.000000010798 -423.827126687666 -0.000000008853 -423.827126688592 -0.000000000926 -423.827126688633 -0.000000000042 -423.827126688645 -0.000000000012 -423.827126689 17 4.222220521691e+02 -1.829923330981e+03 5.636466974092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22508942. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05592827e-01 -5.82234241e-01 -9.82774557e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013485674 -0.028545211 -0.000234617 0.008814935 0.044196213 0.001304486 0.005127300 -0.002527994 0.000271403 -0.001388131 0.002549224 -0.001186073 0.000287415 0.001226483 -0.000650846 -0.002120488 0.004734805 -0.000774709 0.010119109 0.002875436 -0.003812063 -0.027641920 -0.017214455 -0.000620333 -0.011541779 -0.002157205 0.006745074 0.000356889 0.004464190 0.004493721 0.001385386 0.005098297 -0.004124643 -0.000380969 -0.005528637 -0.006142772 -0.002299296 -0.004881980 0.005107673 0.002971500 0.005519441 -0.007154682 -0.001246170 0.003670002 0.005440355 0.000881770 -0.008120611 0.002708429 0.000927012 -0.007980942 -0.003206087 0.000193759 -0.005704861 -0.008225753 -0.007856988 -0.002895609 0.002047741 -0.000084392 0.004543064 0.007065877 0.010009384 0.006680353 0.000947820 0.044196213 0.009219191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.832641059699 -423.832672178468 -0.000031118769 -423.832672048044 0.000000130424 -423.832672266267 -0.000000218223 -423.832672317033 -0.000000050765 -423.832672320709 -0.000000003677 -423.832672320992 -0.000000000283 -423.832672321013 -0.000000000021 -423.832672321011 0.000000000002 -423.832672321 9 4.217036954793e+02 -1.818735109310e+03 5.583757661332e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507636. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 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 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 -18.811137 -18.769687 -10.040181 -9.919974 -9.904725 -9.900356 -9.898805 -9.898506 -9.890096 -1.017297 -0.937632 -0.742013 -0.713083 -0.665109 -0.606795 -0.550233 -0.520994 -0.494859 -0.445578 -0.441387 -0.418209 -0.411776 -0.395218 -0.376717 -0.358621 -0.352050 -0.339710 -0.324538 -0.308858 -0.302877 -0.289771 -0.287406 -0.277316 -0.235554 -0.222505 -0.052772 -0.021944 0.036967 0.077353 0.096159 0.110651 0.117144 0.129690 0.138169 0.141742 0.152388 0.156926 0.173038 0.177197 0.183523 0.195880 0.206909 0.220896 0.230013 0.235744 0.246471 0.262310 0.272648 0.286989 0.304263 0.307367 0.316142 0.332095 0.345794 0.364132 0.377744 0.382498 0.391366 0.430594 0.436011 0.440412 0.447590 0.481679 0.497985 0.503584 0.547905 0.577894 0.604545 0.618849 0.646930 0.672039 0.738533 0.780468 0.801023 0.833369 0.859939 0.868002 0.911348 0.921213 0.970152 0.990527 1.007530 1.015186 1.042011 1.092460 1.120606 1.131493 1.156976 1.183315 1.219511 1.307650 1.365022 1.461896 1.561778 1.675214 22.366681 22.434982 22.533254 22.603928 22.658493 22.669792 22.690677 41.450472 41.519690 29.116231 29.117225 15.957947 15.955934 15.957249 15.958115 15.958483 15.957392 15.957038 2.510881 2.858513 1.379027 1.479111 1.533842 1.585770 1.683652 1.391036 1.263697 1.627864 0.959417 1.211628 2.055427 1.163640 1.320695 1.390536 1.309525 1.956174 1.417136 1.202665 1.275994 1.267244 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13238 0.85936 0.95497 0.89067 0.99184 1.18258 1.26671 0.20635 0.41465 0.51824 1.13255 0.85916 0.97821 0.85256 1.30200 1.05919 1.01276 0.44245 0.21788 0.37404 1.17432 0.81425 0.72486 0.61763 0.85120 0.87889 0.91959 0.03918 0.13319 0.21105 1.17428 0.81427 0.72373 0.61776 0.84668 0.88243 0.93284 0.04602 0.10787 0.21752 1.17428 0.81422 0.72623 0.65059 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0252 -1.4288 -0.1845 1.4409 -52.8155 -61.2399 -53.3413 -2.6098 0.0838 1.3179 2.9834 -5.4410 2.4576 -2.6098 0.0838 1.3179 78.3952 -0.2825 1.0251 -10.5817 -14.7061 5.7983 5.9094 1.5011 -0.4825 -5.8633 -2453.6328 -234.5238 -108.4358 40.4171 1.5559 -0.8462 -1.3974 16.3505 0.9426 -597.4668 -489.1589 -50.6320 21.7005 6.5536 -1.4716 0 -423.8326723 6.88E-9 5.187E-5 2.2180841,-4.045234,1.8271498,-1.9403139,0.0622926,0.9798629 C01 [X(C7H12O2)] -0.0099202 -0.5621424 -0.0725975 @ -0.000099690 0.000096789 -0.000017604 0.000033869 0.000196098 0.000003077 -0.000015857 -0.000012375 0.000009387 0.000000146 0.000018709 -0.000003036 0.000005658 -0.000016463 -0.000001825 -0.000077757 0.000022450 -0.000022834 -0.000022790 0.000029373 0.000036022 0.000086502 -0.000294440 0.000004864 0.000021425 -0.000004718 -0.000039939 0.000005022 -0.000007462 0.000003491 0.000004741 0.000000875 -0.000000471 0.000005767 -0.000000948 -0.000007742 0.000006620 -0.000004606 0.000003975 -0.000011838 0.000006596 -0.000004914 0.000005381 0.000003607 0.000014248 0.000005931 -0.000007244 0.000002777 0.000010467 -0.000014009 0.000004643 0.000002333 -0.000024113 -0.000004000 0.000002385 -0.000004912 0.000006442 0.000003678 0.000003250 0.000015726 0.000028006 0.000013542 -0.000002287 116.0737 AuxInfo=1/0/N:9,7,5,3,4,6,8,1,2/CRV:1.3,2.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s7;s4;s4;s3;s3;s5;s5;s6;s6;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000070705 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,8,1,2/CRV:1.3,2.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s7;s4;s4;s3;s3;s5;s5;s6;s6;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8765.inp" -scrdir="/scratch/" chk=000070705-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000298 0.000057 0.014988 0.003150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.206838e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 414.8229670323 114 264 114 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 116.0737 AuxInfo=1/0/N:9,7,5,3,4,6,8,1,2/CRV:1.3,2.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s7;s4;s4;s3;s3;s5;s5;s6;s6;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321466 0.000000 4.965264 4.444000 0.000000 3.787177 2.913924 1.544088 0.000000 6.318386 5.364484 1.552117 2.573345 0.000000 2.407911 2.482523 2.557383 1.540187 3.944501 0.000000 7.518096 6.801892 2.553236 3.924919 1.514345 5.110245 0.000000 1.406879 1.249882 3.919322 2.551992 5.125136 1.515928 6.435078 0.000000 8.561738 7.804089 3.656232 4.978448 2.552802 6.171368 1.356985 7.476320 0.000000 4.084398 2.841270 2.184782 1.106797 2.806712 2.175267 4.230374 2.785320 5.063886 0.000000 4.087542 2.844617 2.184743 1.107113 2.807556 2.175352 4.206115 2.788031 5.354870 1.767682 0.000000 5.091264 4.874667 1.110086 2.184184 2.184656 2.791829 2.766947 4.209503 4.019121 3.101122 2.543400 0.000000 5.093620 4.877910 1.108617 2.187524 2.180734 2.796064 2.798389 4.212742 3.614509 2.548608 3.103041 1.776783 0.000000 6.476828 5.295283 2.173937 2.771999 1.111095 4.208316 2.155157 5.218032 3.242538 3.095966 2.546555 2.535229 3.087930 0.000000 6.518888 5.351325 2.189323 2.818235 1.107348 4.247049 2.158413 5.265846 2.677832 2.597715 3.152216 3.100698 2.529972 1.779804 0.000000 2.618952 3.175517 2.812462 2.197831 4.260871 1.107915 5.268534 2.133136 6.180656 2.555750 3.105227 3.136688 2.594742 4.771182 4.462833 0.000000 2.621660 3.174235 2.814513 2.197352 4.262516 1.107953 5.251360 2.133303 6.422811 3.104712 2.552694 2.591714 3.142696 4.435584 4.806264 1.763212 0.000000 7.684235 7.171739 2.868494 4.300524 2.225832 5.314945 1.102341 6.698717 2.122017 4.839353 4.489214 2.631499 3.189412 2.590490 3.122282 5.523473 5.223148 0.000000 9.453840 8.819891 4.543921 5.952532 3.549026 7.064190 2.146553 8.427184 1.095965 6.109629 6.324494 4.733006 4.434114 4.163602 3.770774 7.027869 7.217634 2.466850 0.000000 8.683124 7.768579 3.981273 5.102234 2.823313 6.353263 2.144827 7.549057 1.097391 4.945989 5.531723 4.590309 3.855524 3.551877 2.489708 6.309875 6.779192 3.111081 1.867995 0.000000 0.995882 2.391544 5.811348 4.515017 7.084329 3.274410 8.354721 1.971099 9.391298 4.685754 4.689798 5.983409 5.985396 7.169334 7.215099 3.534334 3.536732 8.557705 10.317074 9.459185 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:9,7,5,3,4,6,8,1,2/CRV:1.3,2.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s7;s4;s4;s3;s3;s5;s5;s6;s6;s7;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 6.3506411 0.4515063 0.4330500 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= 3081 NPrTT= 15450 LenC2= 2846 LenP2D= 10002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.17D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.571199491650 -423.550379759590 0.020819732060 -423.728103586084 -0.177723826494 -423.535982601698 0.192120984386 -423.812059235441 -0.276076633743 -423.832157697474 -0.020098462033 -423.832510544833 -0.000352847359 -423.832561306509 -0.000050761677 -423.832569797903 -0.000008491394 -423.832663057748 -0.000093259845 -423.832662970597 0.000000087151 -423.832663130790 -0.000000160192 -423.832663136904 -0.000000006114 -423.832663144822 -0.000000007918 -423.832663145883 -0.000000001061 -423.832663145937 -0.000000000053 -423.832663145946 -0.000000000009 -423.832663146 17 4.217037570736e+02 -1.818735186051e+03 5.583757987988e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22507600. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22501949. 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= 6555 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= 4.19D-15 1.52D-09 XBig12= 1.07D+02 6.50D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 6.51D+01 2.69D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.53D-01 6.68D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 8.77D-05 1.05D-03. 30 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 4.27D-09 9.49D-06. 4 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 2.64D-13 5.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.029 -1.079 71.250 -8.001 -2.600 62.371 147.958 0.603 135.794 -21.196 -5.263 109.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT456.900S Fri Jun 9 02:23:18 2017 -18.81114 -18.76969 -10.04018 -9.91997 -9.90472 -9.90035 -9.89880 -9.89850 -9.89010 -1.01730 -0.93763 -0.74201 -0.71308 -0.66511 -0.60679 -0.55023 -0.52099 -0.49486 -0.44558 -0.44138 -0.41821 -0.41178 -0.39522 -0.37672 -0.35862 -0.35205 -0.33971 -0.32454 -0.30886 -0.30288 -0.28977 -0.28741 -0.27732 -0.23555 -0.22251 -0.05277 -0.02195 0.03697 0.07735 0.09616 0.11065 0.11714 0.12969 0.13817 0.14174 0.15239 0.15692 0.17304 0.17720 0.18352 0.19588 0.20691 0.22090 0.23001 0.23574 0.24647 0.26231 0.27265 0.28699 0.30426 0.30737 0.31614 0.33210 0.34580 0.36413 0.37774 0.38250 0.39137 0.43059 0.43601 0.44041 0.44759 0.48168 0.49798 0.50358 0.54790 0.57789 0.60455 0.61885 0.64693 0.67204 0.73853 0.78047 0.80102 0.83337 0.85994 0.86800 0.91135 0.92121 0.97016 0.99053 1.00753 1.01519 1.04201 1.09246 1.12061 1.13149 1.15698 1.18332 1.21951 1.30765 1.36502 1.46189 1.56178 1.67522 22.36668 22.43498 22.53326 22.60393 22.65850 22.66980 22.69068 41.45047 41.51969 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 O C C C C C C C H H H H H H H H H H H H -0.417759 -0.230805 -0.364183 -0.363367 -0.456274 -0.486627 -0.033792 0.174717 -0.595038 0.219571 0.215032 0.192385 0.209685 0.201954 0.207582 0.253594 0.251808 0.212471 0.215119 0.218288 0.375641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.042118 -0.230805 0.037887 0.071235 -0.046739 0.018775 0.178679 0.174717 -0.161631 0.00000 6.13636134e-03 -5.64914040e-01 4.69201401e-02 1.11028680e+02 -1.07896010e+00 7.12499869e+01 -8.00148517e+00 -2.59973985e+00 6.23706688e+01 -6.7686 -0.0006 -0.0005 0.0006 3.8192 12.5536 29.7569 43.2474 67.1511 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 26.9413 43.2062 67.1255 93.9726 109.3597 129.2594 206.4313 270.2284 355.9541 425.9089 482.7914 500.4583 582.2502 636.4396 638.6373 727.5138 782.5759 856.1120 892.3139 922.6624 942.8005 1000.4794 1008.6917 1031.9422 1037.2572 1072.3908 1090.2374 1117.3928 1182.0427 1224.2416 1239.5250 1255.0899 1280.3161 1285.5423 1292.6056 1307.9406 1346.4586 1372.5640 1425.0903 1437.3932 1460.4649 1467.4023 1483.3247 1658.2884 1670.4652 2953.8232 2964.4621 2986.6260 2995.4153 3007.0247 3026.9757 3036.3542 3062.5675 3071.7179 3090.4361 3194.0734 3512.2887 3.1036 3.7925 2.8495 2.9509 2.1480 2.2510 3.2495 4.8660 2.8492 2.2441 3.3062 1.7740 4.0120 1.3233 1.6063 1.1126 1.3072 4.5546 1.3816 2.0108 1.3428 1.1652 2.0634 2.6384 2.2226 2.4764 2.5129 1.4829 1.7683 1.3120 1.3179 1.4668 1.1572 1.1323 1.1511 1.4738 1.5614 1.8563 1.1814 1.0853 1.0918 1.0807 1.0993 4.7614 8.2493 1.0621 1.0608 1.0614 1.0604 1.0952 1.0984 1.1006 1.1022 1.0801 1.0741 1.1146 1.0639 0.0013 0.0042 0.0076 0.0154 0.0151 0.0222 0.0816 0.2094 0.2127 0.2398 0.4540 0.2618 0.8014 0.3158 0.3860 0.3470 0.4717 1.9668 0.6481 1.0086 0.7032 0.6872 1.2369 1.6554 1.4089 1.6779 1.7598 1.0909 1.4557 1.1586 1.1930 1.3614 1.1176 1.1025 1.1332 1.4855 1.6679 2.0605 1.4137 1.3212 1.3721 1.3711 1.4251 7.7144 13.5626 5.4599 5.4925 5.5779 5.6058 5.8344 5.9298 5.9782 6.0912 6.0044 6.0443 6.6995 7.7329 0.3902 0.1226 0.3614 0.5980 0.1092 0.2202 2.1965 1.4459 1.3997 9.7343 20.3861 29.5154 20.1203 133.2841 9.7485 15.3440 4.0444 0.3632 4.9354 10.0426 77.1655 7.0850 154.4417 42.7698 29.9828 44.9588 39.4512 3.3066 6.3442 11.8478 0.1054 8.0790 2.9853 0.5041 2.2605 21.8301 18.1929 31.0407 3.9465 29.3703 2.9357 0.3719 20.8667 19.7722 211.2945 14.3401 37.6466 4.6508 35.6292 7.4975 6.5787 10.4831 54.1134 55.2479 6.8173 31.8887 18.2903 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.02 -0.17 -0.04 -0.02 0.24 0.00 0.04 0.03 0.00 0.03 -0.11 0.00 0.05 -0.14 0.01 0.01 0.03 0.00 0.07 0.05 -0.01 -0.01 0.04 0.01 -0.14 0.04 0.02 -0.11 -0.23 -0.02 0.18 -0.22 -0.01 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