Gaussian 09 GINC-KIMIK2106 CBGUSER 000142958 EM64L-G09RevD.01 17-Jul-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:9,4,8,3,7,5,6,2,1/CRV:3.2,5.2,7.3,8.1/rA:19OO1CCCC3C2C2CHHHHHHHHHH/rB:;s1;s3;;s1s2s5;s5;s7;s8;s3;s3;s4;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4189.inp" -scrdir="/scratch/" chk=000142958.chk nprocshared=8 mem=21GB #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 000142958 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 7 8 9 9 9 3 6 6 4 10 11 12 13 14 6 7 15 16 8 9 17 18 19 1.4313 1.3669 1.2236 1.5138 1.0957 1.0958 1.0936 1.0951 1.0951 1.5092 1.4677 1.0953 1.0953 1.201 1.4622 1.0941 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 10 3 3 3 12 12 13 6 6 6 7 7 15 1 1 2 8 8 8 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 9 9 9 9 9 9 6 4 10 11 10 11 11 12 13 14 13 14 14 7 15 16 15 16 16 2 5 5 17 18 19 18 19 19 115.5219 109.012 109.4702 109.4619 109.7451 109.7447 109.3927 110.9592 110.6073 110.5993 108.8477 108.8427 106.8707 112.1096 108.3079 108.3405 109.608 109.5119 108.8988 125.7565 108.7878 125.4557 110.8326 110.8339 110.845 108.0664 108.073 108.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 5 7 5 7 7 8 7 8 8 9 8 9 2 2 2 2 -1 -1 -2 -2 180.2397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9387 179.9403 179.9532 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 6 6 6 3 3 1 1 1 10 10 10 11 11 11 7 7 15 15 16 16 6 6 6 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 10 11 2 5 12 13 14 12 13 14 12 13 14 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 179.9997 -59.9463 59.9512 -0.0099 179.9866 179.9993 -59.0952 59.1054 60.1151 -178.9793 -60.7787 -60.1269 60.7786 178.9792 -178.9817 1.0148 59.9574 -120.0461 -58.0191 121.9774 -3.1262 116.8567 -123.1671 117.2496 -122.7674 -2.7913 -123.424 -3.441 116.5351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2575 LenP2D= 9049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.64D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00583 0.00641 0.01088 0.01278 0.02127 0.02980 0.03334 0.03677 0.04210 0.04675 0.04941 0.05499 0.05565 0.05784 0.05812 0.06599 0.08364 0.10883 0.11903 0.13550 0.13745 0.15826 0.16000 0.16001 0.16012 0.16124 0.16659 0.19924 0.22325 0.22610 0.24421 0.25635 0.30328 0.31400 0.33543 0.34125 0.34158 0.34235 0.34242 0.34307 0.34329 0.34350 0.34469 0.34541 0.36123 0.36404 0.37230 0.51468 0.89864 1.06002 RFO step: Lambda=-9.00483987D-07. 1 2 3 0.00154665 0.00000233 0.00000000 0.00000162 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.82922 2.64598 2.35522 2.88193 2.08802 2.08805 2.08836 2.08498 2.08498 2.90059 2.77395 2.09366 2.09330 2.32911 2.77975 2.08892 2.08881 2.08883 2.02461 1.86312 1.88953 1.88966 1.96569 1.96573 1.88734 1.91626 1.93660 1.93660 1.89075 1.89075 1.89162 1.99612 1.87144 1.87230 1.93782 1.93877 1.83897 2.15704 1.89365 2.23250 1.93179 1.94267 1.94276 1.88081 1.88086 1.88237 3.15654 3.12579 3.14177 3.14211 3.14033 -1.02243 1.01978 0.00043 -3.13875 3.14143 -1.05219 1.05186 1.07001 -3.12361 -1.01955 -1.07016 1.01941 3.12346 -3.13012 0.01402 0.99645 -2.14259 -0.97165 2.17249 -0.05284 2.03672 -2.14249 2.06888 -2.12474 -0.02076 -2.17668 -0.08712 2.01686 -0.00027 -0.00020 0.00034 -0.00002 0.00007 0.00007 0.00012 0.00004 0.00004 -0.00002 0.00010 0.00002 0.00004 0.00028 0.00003 0.00006 0.00009 0.00009 -0.00014 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00008 -0.00002 -0.00002 0.00005 0.00005 0.00003 -0.00010 0.00002 0.00005 0.00004 0.00003 -0.00003 0.00017 -0.00021 0.00005 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00018 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00117 -0.00009 0.00043 0.00021 0.00023 0.00024 0.00022 0.00000 0.00000 0.00009 -0.00006 0.00012 0.00011 0.00020 0.00006 0.00010 0.00015 0.00014 0.00049 0.00035 0.00035 0.00033 -0.00008 -0.00009 -0.00079 -0.00025 -0.00018 -0.00018 0.00011 0.00011 0.00041 -0.00002 -0.00028 -0.00018 0.00033 0.00039 -0.00029 -0.00016 -0.00010 0.00024 -0.00010 0.00006 0.00005 0.00001 0.00003 -0.00005 -0.00013 -0.00144 0.00001 -0.00009 0.00006 0.00035 -0.00022 0.00063 -0.00057 0.00002 -0.00012 0.00015 -0.00059 -0.00073 -0.00045 0.00059 0.00045 0.00073 0.00093 -0.00034 0.00073 -0.00054 0.00128 0.00001 -0.00003 -0.00043 0.00026 -0.00035 -0.00074 -0.00006 0.00013 -0.00027 0.00041 0.00020 -0.00026 -0.00002 -0.00017 0.00000 0.00000 0.00011 0.00009 0.00009 -0.00013 0.00025 -0.00003 0.00000 0.00004 0.00001 0.00003 0.00009 0.00009 -0.00067 -0.00039 -0.00030 -0.00030 0.00024 0.00025 0.00044 -0.00022 0.00004 0.00004 0.00012 0.00012 -0.00009 -0.00046 0.00018 0.00016 -0.00002 -0.00004 0.00025 0.00059 -0.00054 -0.00005 -0.00002 0.00000 -0.00005 0.00007 0.00008 -0.00007 0.00071 -0.00146 -0.00020 -0.00087 -0.00005 -0.00015 0.00004 -0.00001 -0.00011 -0.00001 0.00003 -0.00004 0.00047 0.00051 0.00044 -0.00048 -0.00045 -0.00051 -0.00048 -0.00058 -0.00028 -0.00038 -0.00072 -0.00082 0.00030 -0.00013 0.00020 0.00037 -0.00006 0.00028 0.00068 0.00025 0.00059 -0.00097 -0.00034 0.00041 0.00004 0.00023 0.00023 0.00033 0.00009 0.00009 -0.00004 0.00019 0.00009 0.00012 0.00024 0.00007 0.00013 0.00024 0.00023 -0.00018 -0.00004 0.00005 0.00002 0.00016 0.00016 -0.00035 -0.00047 -0.00014 -0.00014 0.00023 0.00023 0.00032 -0.00048 -0.00010 -0.00003 0.00031 0.00035 -0.00004 0.00043 -0.00063 0.00020 -0.00013 0.00006 0.00000 0.00008 0.00011 -0.00012 0.00058 -0.00290 -0.00018 -0.00096 0.00001 0.00020 -0.00018 0.00061 -0.00068 0.00001 -0.00009 0.00011 -0.00011 -0.00022 -0.00001 0.00011 0.00000 0.00021 0.00045 -0.00092 0.00045 -0.00092 0.00055 -0.00081 0.00026 -0.00056 0.00046 0.00002 -0.00081 0.00022 0.00081 -0.00002 0.00100 2.82824 2.64563 2.35562 2.88196 2.08826 2.08828 2.08869 2.08506 2.08507 2.90056 2.77414 2.09376 2.09342 2.32935 2.77983 2.08906 2.08905 2.08906 2.02444 1.86309 1.88958 1.88969 1.96585 1.96589 1.88699 1.91579 1.93646 1.93646 1.89098 1.89098 1.89194 1.99564 1.87134 1.87227 1.93813 1.93912 1.83893 2.15747 1.89301 2.23270 1.93167 1.94273 1.94276 1.88088 1.88097 1.88225 3.15712 3.12289 3.14159 3.14115 3.14033 -1.02222 1.01960 0.00104 -3.13943 3.14144 -1.05229 1.05198 1.06990 -3.12383 -1.01957 -1.07005 1.01941 3.12367 -3.12967 0.01310 0.99690 -2.14351 -0.97109 2.17168 -0.05258 2.03616 -2.14203 2.06890 -2.12555 -0.02055 -2.17588 -0.08714 2.01786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000083 0.006296 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.425219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 5 5 5 5 7 8 9 9 9 3 6 6 4 10 11 12 13 14 6 7 15 16 8 9 17 18 19 1.4972 1.4002 1.2463 1.5251 1.1049 1.1049 1.1051 1.1033 1.1033 1.5349 1.4679 1.1079 1.1077 1.2325 1.471 1.1054 1.1053 1.1054 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 3 1 1 1 4 4 10 3 3 3 12 12 13 6 6 6 7 7 15 1 1 2 8 8 8 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 9 9 9 9 9 9 6 4 10 11 10 11 11 12 13 14 13 14 14 7 15 16 15 16 16 2 5 5 17 18 19 18 19 19 116.0017 106.7492 108.2623 108.2698 112.626 112.6281 108.1369 109.7934 110.9593 110.9591 108.332 108.332 108.3818 114.3692 107.2258 107.2747 111.0289 111.0832 105.3651 123.5894 108.4979 127.9126 110.6835 111.3067 111.312 107.7622 107.7655 107.852 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0002|-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 A29 A30 A31 5 7 5 7 8 7 8 9 8 2 2 2 -1 -1 -2 180.8566 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 179.0944 180.0103 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 6 6 6 3 3 1 1 1 10 10 10 11 11 11 7 7 15 15 16 16 6 6 6 15 15 15 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 10 11 2 5 12 13 14 12 13 14 12 13 14 1 2 1 2 1 2 17 18 19 17 18 19 17 18 179.9275 -58.5807 58.429 0.0248 -179.8369 179.9906 -60.2862 60.2674 61.3071 -178.9697 -58.4161 -61.3155 58.4077 178.9613 -179.3427 0.8033 57.0926 -122.7614 -55.6713 124.4747 -3.0276 116.6954 -122.7554 118.5381 -121.7388 -1.1897 -124.7148 -4.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,4,8,3,7,5,6,2,1/CRV:3.2,5.2,7.3,8.1/rA:19OO1CCCC3C2C2CHHHHHHHHHH/rB:;s1;s3;;s1s2s5;s5;s7;s8;s3;s3;s4;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.306616 0.000000 1.431266 2.715074 0.000000 2.398289 4.204568 1.513808 0.000000 2.339857 2.432582 3.674188 4.720846 0.000000 1.366909 1.223640 2.367029 3.663043 1.509203 0.000000 3.647175 2.795190 4.832536 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0.00005 0.00220 -0.00134 -0.00149 -0.00213 -0.00456 -0.00241 -0.02492 0.01994 -0.01045 0.01796 0.00253 0.02759 0.00893 -0.03174 -0.03363 0.13787 -0.07402 -0.01828 -0.02438 0.00635 0.00514 -0.00161 0.01442 0.02379 0.06528 -0.10490 0.00966 0.22787 -0.37478 0.11066 0.13504 -0.53985 0.31530 -0.39475 -0.54652 -0.11239 -0.09369 0.65808 0.60369 0.55552 0.14245 -1.39173 0.76850 0.52081 -0.92981 0.36633 -0.20387 0.04139 0.25838 -0.18089 -0.04043 -0.01202 -0.16972 0.40840 0.02797 -0.21271 0.18677 0.81641 1.16868 -0.31742 -0.07767 0.04811 -0.23095 -0.20197 0.11804 0.00308 0.29952 -0.61359 -0.10361 0.18046 0.07459 -0.06534 -0.12873 0.29898 0.54266 -1.23862 -0.13506 -0.57767 0.54742 -0.11224 -1.84049 -1.10502 0.04751 -0.08561 0.03712 0.08650 -0.07601 -1.01190 0.49243 0.47249 0.14117 0.12363 0.00134 -0.07875 0.03505 -0.00228 -0.08970 -0.03287 -0.05143 -0.10817 -0.00075 0.00565 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 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 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 1.13231 0.85933 0.94818 0.87714 0.99972 1.19302 1.26391 0.12358 0.37519 0.46221 1.13250 0.85917 0.97769 0.84020 1.30345 1.08486 1.00500 0.42913 0.20473 0.36373 1.17432 0.81426 0.74926 0.57242 0.78612 0.85001 0.98645 0.01619 0.08594 0.19560 1.17418 0.81434 0.72685 0.67224 0.88261 0.91669 0.93858 0.13810 0.19017 0.22899 1.17415 0.81417 0.72881 0.67159 0.86026 0.91693 0.96157 0.10290 0.16685 0.22371 1.17456 0.81401 0.80712 0.19427 0.83831 0.89846 0.73331 0.04163 0.06524 0.17382 1.17441 0.81396 0.73434 0.28594 0.92886 0.84116 0.81891 0.01324 0.13146 0.17723 1.17449 0.81385 0.74292 0.33225 0.93680 0.81629 0.80985 0.02826 0.17865 0.19593 1.17414 0.81440 0.73006 0.69060 0.87391 0.94095 0.94805 0.15818 0.21339 0.21484 0.51778 0.25653 0.51775 0.25662 0.51170 0.27200 0.51263 0.25870 0.51263 0.25869 0.50663 0.22334 0.50658 0.22373 0.50866 0.23432 0.50956 0.24255 0.50957 0.24268 1.0046 -1.2201 -0.0211 1.5806 -38.0334 -56.4570 -52.2313 0.6846 0.0446 -0.0858 10.8738 -7.5498 -3.3240 0.6846 0.0446 -0.0858 -26.9730 -3.9362 0.1087 -3.4190 19.2202 -0.2985 -0.9225 -1.2486 0.0864 0.0540 -2159.9446 -222.2792 -75.5823 4.1715 0.5775 3.4124 0.1565 0.7366 0.0168 -453.3883 -423.0809 -44.9382 -0.4817 -0.4463 4.9686 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:9,4,8,3,7,5,6,2,1/CRV:3.2,5.2,7.3,8.1/rA:19OO1CCCC3C2C2CHHHHHHHHHH/rB:;s1;s3;;s1s2s5;s5;s7;s8;s3;s3;s4;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.333403 0.000000 1.497157 2.763206 0.000000 2.425538 4.251717 1.525050 0.000000 2.383334 2.502056 3.783711 4.788062 0.000000 1.400190 1.246328 2.457649 3.727861 1.534928 0.000000 3.712590 2.927932 4.973986 6.137718 1.467913 2.523912 0.000000 4.894950 3.732896 6.075622 7.311501 2.700351 3.622126 1.232512 0.000000 6.326612 4.918758 7.436488 8.728015 4.171305 5.008736 2.703411 1.470983 0.000000 2.121118 2.706985 1.104934 2.200728 4.111328 2.710361 5.145246 6.160480 7.448772 0.000000 2.121224 2.705337 1.104946 2.200764 4.109048 2.709384 5.148061 6.166019 7.456384 1.789381 0.000000 3.398576 4.896990 2.165288 1.105113 5.781898 4.589832 7.073437 8.210512 9.591217 2.550630 2.550722 0.000000 2.679657 4.672596 2.178729 1.103322 4.870440 4.006532 6.262453 7.457414 8.893035 3.114660 2.549318 1.790415 0.000000 2.679498 4.673506 2.178728 1.103323 4.872261 4.007120 6.260041 7.452738 8.886560 2.549330 3.114688 1.790416 1.789525 0.000000 2.584509 3.181770 4.007277 4.805758 1.107918 2.142592 2.132939 3.262880 4.682300 4.591219 4.228356 5.837439 4.633584 4.966849 0.000000 2.573957 3.190368 4.001425 4.794568 1.107729 2.143100 2.133469 3.263610 4.683377 4.231404 4.583675 5.828441 4.948894 4.624384 1.762079 0.000000 6.591619 4.847939 7.530849 8.919712 4.672900 5.208482 3.255925 2.129407 1.105410 7.453142 7.450112 9.695103 9.155049 9.157435 5.262063 5.281699 0.000000 6.883830 5.583634 8.030008 9.281398 4.689762 5.611432 3.274269 2.137100 1.105350 7.958912 8.169976 10.164048 9.504353 9.323432 5.287514 4.972762 1.785842 0.000000 6.904797 5.621498 8.062500 9.308455 4.689784 5.634894 3.274625 2.137176 1.105363 8.194413 8.010311 10.197069 9.356866 9.514865 4.970760 5.269439 1.785890 1.786825 0.000000 6.9534630 0.5407085 0.5081610 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2559 LenP2D= 8947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.344528541897 -422.316850378169 0.027678163728 -422.491096553355 -0.174246175187 -422.439612742943 0.051483810412 -422.558041852166 -0.118429109223 -422.580351973045 -0.022310120879 -422.580630834724 -0.000278861679 -422.580898993891 -0.000268159167 -422.580910692310 -0.000011698419 -422.580928761417 -0.000018069107 -422.580928716258 0.000000045159 -422.580928812659 -0.000000096402 -422.580928822889 -0.000000010230 -422.580928826547 -0.000000003658 -422.580928826866 -0.000000000318 -422.580928826887 -0.000000000021 -422.580928826888 -0.000000000001 -422.580928827 17 4.210501046026e+02 -1.804463668009e+03 5.520380197824e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19640695. IVT= 56428 IEndB= 56428 NGot= 2818572288 MDV= 2799877296 LenX= 2799877296 LenY= 2799864755 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95245332e-01 -4.80009547e-01 -8.29662722e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000050351 -0.021599992 -0.000080804 0.000327858 0.037256038 0.000160055 0.026840373 0.016254318 -0.000055973 -0.001141807 -0.009338095 -0.000030280 -0.015884548 0.002422169 -0.000377598 -0.014143551 -0.023111934 -0.000020162 0.055685476 -0.021992154 0.000669474 -0.054344021 0.018866660 -0.000500183 0.002629864 -0.001234655 -0.000013432 -0.002897673 0.006822428 -0.003238080 -0.002818336 0.006801317 0.003285875 0.004381372 0.004700979 -0.000015988 0.001729262 -0.002544900 0.005799913 0.001638073 -0.002526199 -0.005846089 0.003570494 -0.007177418 0.003169914 0.003722805 -0.007206100 -0.002847835 -0.000533455 0.007081000 0.000279722 -0.004211542 -0.001496317 -0.005712187 -0.004500294 -0.001977146 0.005373660 0.055685476 0.014133247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -422.589000602598 -422.589088528357 -0.000087925759 -422.589085070180 0.000003458178 -422.589089251556 -0.000004181376 -422.589101040737 -0.000011789181 -422.589100850426 0.000000190311 -422.589101107884 -0.000000257458 -422.589101110751 -0.000000002867 -422.589101121411 -0.000000010660 -422.589101121544 -0.000000000133 -422.589101121541 0.000000000004 -422.589101121550 -0.000000000009 -422.589101122 12 4.204478705911e+02 -1.788500928399e+03 5.444813990376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19639190. IVT= 56428 IEndB= 56428 NGot= 2818572288 MDV= 2799877296 LenX= 2799877296 LenY= 2799864755 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= 6105 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 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 -18.804527 -18.761388 -10.030852 -9.957836 -9.937699 -9.911902 -9.903283 -9.898556 -9.897695 -1.006588 -0.930544 -0.731662 -0.703018 -0.684267 -0.618924 -0.577163 -0.513972 -0.449409 -0.441716 -0.438164 -0.411393 -0.402244 -0.386191 -0.377116 -0.376406 -0.356277 -0.350927 -0.350076 -0.316905 -0.303801 -0.257159 -0.230140 -0.218257 -0.217624 -0.044576 0.019692 0.027282 0.053189 0.081303 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0.04947 -0.00619 -0.05456 0.03489 0.03115 -0.00515 0.00119 -0.00386 0.00502 0.01680 -0.00802 -0.00364 0.01382 0.08416 -0.03380 -0.02905 0.00157 -0.02039 0.04126 0.01175 -0.07101 0.01451 -0.11827 -0.05695 -0.03387 -0.01952 0.03498 0.04875 -0.01217 -0.03549 0.29287 -0.08665 0.08901 0.10823 -0.06511 1.01578 0.65162 0.09374 0.10803 -0.06749 0.04536 0.15875 0.14141 -0.67670 -0.42774 -0.02155 -0.02326 0.00661 0.01680 -0.00695 0.00052 0.00769 0.00177 -0.00002 0.00529 0.00055 -0.00081 0.00004 -0.00002 0.00076 0.00021 0.00008 0.00297 -0.00062 0.00209 0.00005 -0.00180 -0.00113 -0.00244 -0.00335 -0.00062 -0.02511 -0.01719 0.01449 0.01870 0.00001 0.02664 0.01046 -0.03449 -0.03103 0.14172 -0.07543 -0.01285 0.01026 -0.02048 0.00626 -0.00117 0.01397 0.03239 0.06131 -0.10630 0.01070 0.19945 -0.35540 0.10429 -0.24488 -0.44387 0.35202 -0.43988 -0.55416 0.26878 0.10308 0.64871 0.41972 -1.09942 -0.52297 -0.83597 -0.54799 0.57707 -1.01950 0.33495 -0.05677 -0.23193 0.18712 0.37214 -0.06693 0.00067 -0.14861 0.00184 0.40464 -0.08646 0.05033 0.24423 1.32908 -0.42712 -0.10990 0.06130 -0.15878 -0.26003 0.01983 -0.10482 0.28216 -0.61010 -0.00719 0.17747 -0.04660 -0.09101 -0.09391 0.30952 0.69211 -1.01354 0.51026 -0.76553 -0.18755 0.21020 -1.79842 -1.11231 -0.16042 -0.18424 0.04730 -0.13702 0.09307 -0.82840 0.67226 0.58589 0.10113 0.08112 -0.02814 -0.07885 0.03146 -0.00410 -0.08671 -0.02613 -0.05243 -0.10351 -0.00370 0.00654 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 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 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 1.13242 0.85926 0.95177 0.90041 0.97767 1.17505 1.25773 0.15382 0.39060 0.47365 1.13255 0.85914 0.97935 0.85183 1.30585 1.06155 1.00643 0.44115 0.20808 0.37199 1.17444 0.81424 0.75092 0.59852 0.75272 0.84199 0.97858 0.02607 0.08954 0.19620 1.17422 0.81437 0.72623 0.68189 0.87780 0.90713 0.93583 0.14204 0.18171 0.23091 1.17418 0.81421 0.72601 0.68599 0.85455 0.90531 0.95714 0.10056 0.16627 0.21690 1.17468 0.81400 0.80784 0.23471 0.82442 0.88086 0.71747 0.04242 0.05484 0.18017 1.17443 0.81404 0.73708 0.30540 0.91875 0.83287 0.81142 0.00052 0.14367 0.18450 1.17453 0.81392 0.74557 0.35572 0.92614 0.80210 0.80318 0.01944 0.18558 0.20402 1.17417 0.81441 0.72839 0.70020 0.86523 0.93581 0.94296 0.15571 0.21446 0.21712 0.51306 0.25767 0.51305 0.25771 0.50719 0.28033 0.50877 0.26122 0.50876 0.26118 0.50115 0.22885 0.50122 0.22883 0.50409 0.24048 0.50510 0.24824 0.50509 0.24847 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.272395 -0.217906 -0.223229 -0.672136 -0.601129 0.268596 0.077315 -0.030211 -0.748467 0.229275 0.229247 0.212477 0.230016 0.230063 0.269999 0.269949 0.255430 0.246663 0.246440 0.00000 3.66503049e-01 -5.05760868e-01 -1.79174442e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9316 -1.2855 -0.0046 1.5876 -36.1789 -56.8410 -52.6385 0.6550 0.0198 -0.0487 12.3739 -8.2882 -4.0857 0.6550 0.0198 -0.0487 -28.2695 -7.1771 0.4823 -2.7256 18.9800 -0.0716 -0.4344 -1.8858 0.2627 0.0438 -2206.8951 -230.2782 -76.6687 -2.2136 0.3470 -1.1808 0.1971 0.6305 -0.0121 -472.9507 -441.8268 -46.0515 -0.4696 -0.4876 3.7091 0 -422.5891011 4.574E-9 9.913E-5 9.1996903,-6.1620882,-3.0376022,0.4870109,0.0147467,-0.0362287 C01 [X(C7H10O2)] 0.366503 -0.5057609 -0.0017917 @ -0.000015610 0.000022930 -0.000036299 -0.000104352 0.000329977 -0.000062087 -0.000114443 -0.000165505 -0.000004700 -0.000071142 -0.000141801 -0.000000917 0.000146546 -0.000129340 -0.000048247 0.000254058 -0.000156090 0.000161180 0.000209799 0.000077134 0.000002149 -0.000282943 -0.000075638 0.000014206 0.000080914 0.000109127 -0.000005313 -0.000037464 0.000047018 -0.000051684 -0.000042148 0.000044696 0.000051039 0.000061341 0.000122419 0.000000497 -0.000022931 -0.000015833 0.000045388 -0.000023194 -0.000016330 -0.000044066 0.000029472 -0.000007127 0.000017721 0.000016581 -0.000027915 -0.000030880 -0.000001046 0.000056532 -0.000002012 -0.000044377 -0.000032969 -0.000070632 -0.000039062 -0.000041284 0.000064655 116.0737 AuxInfo=1/0/N:9,4,8,3,7,5,6,2,1/CRV:3.2,5.2,7.3,8.1/rA:19OO1CCCC3C2C2CHHHHHHHHHH/rB:;s1;s3;;s1s2s5;s5;s7;s8;s3;s3;s4;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000142958 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,4,8,3,7,5,6,2,1/CRV:3.2,5.2,7.3,8.1/rA:19OO1CCCC3C2C2CHHHHHHHHHH/rB:;s1;s3;;s1s2s5;s5;s7;s8;s3;s3;s4;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6345.inp" -scrdir="/scratch/" chk=000142958-Freq.chk nprocshared=8 mem=21GB #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 000142958 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 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 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 (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| 0.000331 0.000099 0.056936 0.019708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.574133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 400.9825464418 110 256 110 34 34 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 19 19 19 1.00e+00 60 F 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:9,4,8,3,7,5,6,2,1/CRV:3.2,5.2,7.3,8.1/rA:19OO1CCCC3C2C2CHHHHHHHHHH/rB:;s1;s3;;s1s2s5;s5;s7;s8;s3;s3;s4;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.333403 0.000000 1.497157 2.763206 0.000000 2.425538 4.251717 1.525050 0.000000 2.383334 2.502056 3.783711 4.788062 0.000000 1.400191 1.246327 2.457649 3.727861 1.534928 0.000000 3.712591 2.927932 4.973986 6.137718 1.467914 2.523912 0.000000 4.894950 3.732896 6.075622 7.311501 2.700351 3.622126 1.232512 0.000000 6.326612 4.918758 7.436488 8.728015 4.171306 5.008736 2.703412 1.470983 0.000000 2.121118 2.706985 1.104934 2.200728 4.111329 2.710361 5.145246 6.160480 7.448773 0.000000 2.121224 2.705336 1.104947 2.200764 4.109047 2.709384 5.148060 6.166019 7.456384 1.789381 0.000000 3.398576 4.896991 2.165289 1.105113 5.781898 4.589832 7.073438 8.210513 9.591218 2.550631 2.550723 0.000000 2.679656 4.672596 2.178728 1.103322 4.870439 4.006532 6.262453 7.457414 8.893035 3.114659 2.549318 1.790415 0.000000 2.679498 4.673507 2.178728 1.103323 4.872261 4.007121 6.260041 7.452738 8.886560 2.549330 3.114689 1.790416 1.789525 0.000000 2.584509 3.181770 4.007277 4.805758 1.107919 2.142592 2.132939 3.262880 4.682301 4.591219 4.228356 5.837440 4.633584 4.966849 0.000000 2.573957 3.190367 4.001424 4.794567 1.107729 2.143100 2.133469 3.263610 4.683378 4.231404 4.583674 5.828441 4.948893 4.624384 1.762080 0.000000 6.591619 4.847939 7.530848 8.919712 4.672900 5.208481 3.255925 2.129407 1.105410 7.453142 7.450111 9.695103 9.155049 9.157435 5.262063 5.281699 0.000000 6.883831 5.583634 8.030008 9.281399 4.689762 5.611432 3.274269 2.137101 1.105350 7.958912 8.169976 10.164048 9.504353 9.323433 5.287514 4.972763 1.785842 0.000000 6.904797 5.621498 8.062500 9.308455 4.689784 5.634894 3.274625 2.137176 1.105363 8.194414 8.010311 10.197069 9.356865 9.514865 4.970760 5.269439 1.785890 1.786825 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,4,8,3,7,5,6,2,1/CRV:3.2,5.2,7.3,8.1/rA:19OO1CCCC3C2C2CHHHHHHHHHH/rB:;s1;s3;;s1s2s5;s5;s7;s8;s3;s3;s4;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 6.9534618 0.5407084 0.5081610 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= 2775 NPrTT= 14080 LenC2= 2559 LenP2D= 8947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.361462125567 -422.429435098920 -0.067972973353 -422.466696677433 -0.037261578513 -422.191825572532 0.274871104901 -422.570123513697 -0.378297941166 -422.587414695529 -0.017291181831 -422.588961418097 -0.001546722569 -422.589081229927 -0.000119811830 -422.589089899021 -0.000008669094 -422.589100218648 -0.000010319627 -422.589100176517 0.000000042132 -422.589100272638 -0.000000096121 -422.589100273407 -0.000000000770 -422.589100282152 -0.000000008745 -422.589100282560 -0.000000000408 -422.589100282561 -0.000000000001 -422.589100282571 -0.000000000010 -422.589100283 17 4.204478765743e+02 -1.788500916595e+03 5.444813932963e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19639374. IVT= 56612 IEndB= 56612 NGot= 2818572288 MDV= 2799877112 LenX= 2799877112 LenY= 2799864571 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19630819. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.50D+02 6.65D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 9.80D+01 3.02D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 2.81D-01 7.60D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 8.83D-05 1.28D-03. 30 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 7.26D-09 1.26D-05. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 6.11D-13 1.40D-07. 2 vectors produced by pass 6 Test12= 4.31D-15 1.67D-09 XBig12= 2.29D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.785 8.525 67.789 0.063 0.032 52.980 185.123 31.025 126.200 0.207 0.005 80.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT253.300S 2017-07-17T16:07:17.000+02:00 -18.80453 -18.76139 -10.03085 -9.95784 -9.93770 -9.91190 -9.90328 -9.89856 -9.89769 -1.00659 -0.93054 -0.73166 -0.70302 -0.68427 -0.61892 -0.57716 -0.51397 -0.44941 -0.44172 -0.43816 -0.41139 -0.40224 -0.38619 -0.37712 -0.37641 -0.35628 -0.35093 -0.35008 -0.31690 -0.30380 -0.25716 -0.23014 -0.21826 -0.21762 -0.04458 0.01969 0.02728 0.05319 0.08130 0.09572 0.10072 0.11307 0.14368 0.15464 0.15974 0.16479 0.17733 0.18048 0.18461 0.18714 0.19717 0.20242 0.21029 0.23179 0.24849 0.24971 0.25633 0.25680 0.26868 0.27011 0.28735 0.29946 0.30530 0.33109 0.36546 0.37332 0.38007 0.41010 0.44827 0.46152 0.50667 0.51114 0.52444 0.55781 0.58815 0.63933 0.68436 0.73502 0.76848 0.83436 0.84826 0.85699 0.87982 0.88456 0.92501 0.93950 0.96330 1.00665 1.04606 1.04762 1.06089 1.06375 1.07841 1.10319 1.10766 1.19517 1.24490 1.25945 1.36361 1.64490 1.71981 22.33298 22.44964 22.48680 22.59627 22.61436 22.64763 22.83869 41.50410 41.53693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.272396 -0.217905 -0.223225 -0.672136 -0.601134 0.268598 0.077316 -0.030212 -0.748468 0.229274 0.229246 0.212477 0.230015 0.230062 0.270001 0.269951 0.255430 0.246664 0.246441 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 -0.272396 -0.217905 0.235295 0.000418 -0.061182 0.268598 0.077316 -0.030212 0.000067 0.00000 -3.71008358e-01 -5.02451422e-01 2.12451135e-03 1.23784772e+02 8.52471441e+00 6.77888167e+01 6.28557341e-02 3.20079240e-02 5.29803598e+01 -21.2235 -11.2982 -4.4623 -4.0374 -0.0012 -0.0011 -0.0011 16.7173 57.2628 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 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 -20.3558 15.1643 57.0245 63.1652 132.5758 158.4610 185.4047 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