Gaussian 09 GINC-KIMIK2026 CBGUSER 000021258 EM64L-G09RevD.01 26-Apr-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 132.0731 0 1 AuxInfo=1/0/N:8,10,4,5,6,7,9,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s7;s1s3;s9;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24837.inp" -scrdir="/scratch/" chk=000021258.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 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 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 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 6 9 7 9 5 6 11 12 7 13 14 15 16 8 17 18 19 10 20 21 22 1.4212 1.3678 1.23 1.2235 1.5245 1.5224 1.0975 1.0975 1.5186 1.0956 1.0957 1.0966 1.0965 1.5067 1.0927 1.0928 1.0935 1.4987 1.0929 1.0928 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 11 4 4 4 7 7 13 1 1 1 4 4 15 2 2 5 7 7 7 17 17 18 1 1 3 9 9 9 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 5 8 8 17 18 19 18 19 19 3 10 10 20 21 22 21 22 22 115.8209 111.6613 110.3587 110.4224 109.4913 109.2973 105.4154 112.5702 109.9861 109.8638 107.9572 107.7619 108.5906 109.835 109.2594 109.2584 109.7976 109.7807 108.8896 122.8827 121.0157 116.1017 109.5894 109.5783 109.726 110.2171 108.863 108.8497 126.0384 109.9032 124.0584 109.8148 109.811 109.3729 110.6557 108.5748 108.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 2 2 2 5 5 5 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 9 9 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 10 10 10 10 10 10 4 15 16 3 10 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 2 8 2 8 2 8 17 18 19 17 18 19 20 21 22 20 21 22 -179.9976 -59.5043 59.5305 0.0077 179.978 -178.0728 61.4999 -57.9782 59.9003 -60.527 179.995 -56.2488 -176.6761 63.8458 -179.8061 60.0269 -59.6508 -57.2813 -177.4484 62.8739 57.7233 -62.4438 177.8786 -1.4194 178.5677 120.1685 -59.8444 -122.7202 57.2669 119.1556 -119.7875 -0.3275 -60.8317 60.2251 179.6851 60.8682 -61.025 179.9203 -119.1608 118.946 -0.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3266 LenP2D= 11285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.98D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00467 0.00519 0.00658 0.00784 0.01410 0.02116 0.02509 0.03740 0.04052 0.04214 0.04536 0.04878 0.05101 0.05437 0.06625 0.07279 0.07399 0.07436 0.08160 0.09655 0.10965 0.12012 0.13124 0.13589 0.15950 0.15998 0.16107 0.16179 0.16355 0.16614 0.20042 0.21901 0.22213 0.22533 0.23775 0.25007 0.25065 0.25450 0.30023 0.30196 0.30643 0.31290 0.32112 0.32796 0.33960 0.34063 0.34095 0.34121 0.34195 0.34372 0.34401 0.34514 0.34523 0.34528 0.35391 0.36129 0.49032 0.83947 0.91900 RFO step: Lambda=-7.16520032D-07. 1 2 3 0.00163389 0.00000257 0.00000000 0.00000174 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.82024 2.64656 2.37854 2.36591 2.91153 2.88773 2.08664 2.08670 2.89917 2.09919 2.09904 2.09097 2.09097 2.88249 2.09129 2.09109 2.07997 2.85954 2.08571 2.08572 2.07725 2.02286 1.93532 1.91697 1.91703 1.91884 1.91894 1.85511 1.98132 1.93640 1.93717 1.88311 1.88395 1.83495 1.86491 1.89306 1.89320 1.96337 1.96329 1.88385 2.12623 2.12525 2.03170 1.92833 1.93003 1.92308 1.86502 1.90758 1.90879 2.14448 1.92709 2.21160 1.92252 1.92210 1.91479 1.87126 1.91646 1.91632 3.14133 -1.02120 1.02070 -0.00238 -3.13982 -3.14075 1.01841 -1.01504 1.01809 -1.10593 -3.13939 -1.01625 -3.14028 1.10946 -3.14103 1.06660 -1.06536 -1.01779 -3.09334 1.05789 1.01877 -1.05678 3.09444 -0.00919 3.13589 2.14429 -0.99382 -2.16427 0.98081 2.09913 -2.12286 -0.01055 -1.04594 1.01525 3.12756 1.02584 -1.03456 3.13745 -2.11141 2.11138 0.00021 -0.00005 -0.00007 0.00003 0.00013 0.00002 0.00004 0.00002 0.00002 0.00008 0.00001 0.00003 0.00003 0.00003 0.00008 0.00004 0.00001 0.00004 0.00008 -0.00001 0.00003 0.00004 0.00005 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00005 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00008 0.00006 -0.00002 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00009 -0.00010 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00006 0.00005 -0.00006 0.00005 -0.00006 -0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00005 0.00011 0.00011 0.00009 -0.00009 -0.00009 -0.00011 -0.00052 0.00005 0.00002 0.00002 -0.00034 0.00014 0.00002 0.00001 -0.00007 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00012 -0.00015 0.00004 0.00006 -0.00017 0.00004 -0.00016 -0.00011 -0.00014 0.00019 0.00027 -0.00004 -0.00008 -0.00013 -0.00010 0.00007 0.00023 0.00003 -0.00013 0.00001 -0.00002 0.00007 0.00010 -0.00005 0.00002 0.00002 -0.00003 0.00020 0.00000 -0.00010 -0.00002 -0.00001 -0.00006 0.00019 -0.00019 0.00001 0.00003 0.00023 -0.00013 -0.00005 -0.00003 -0.00006 0.00004 0.00006 0.00000 0.00172 -0.00181 0.00088 0.00094 0.00105 0.00082 0.00088 0.00098 0.00102 0.00108 0.00118 0.00032 0.00035 0.00027 0.00020 0.00023 0.00016 0.00042 0.00045 0.00038 0.00159 -0.00182 0.00142 -0.00199 0.00161 -0.00181 -0.00116 -0.00106 -0.00121 0.00225 0.00235 0.00220 0.00204 0.00195 0.00195 -0.00166 -0.00175 -0.00175 0.00054 -0.00027 -0.00005 -0.00007 0.00055 -0.00005 0.00006 0.00008 0.00030 -0.00001 0.00001 0.00004 0.00003 0.00030 0.00005 0.00002 0.00027 0.00045 -0.00005 -0.00005 0.00034 0.00014 0.00011 0.00019 0.00027 -0.00017 -0.00032 -0.00008 0.00005 0.00016 0.00010 -0.00020 -0.00025 0.00013 0.00009 0.00009 0.00006 -0.00014 -0.00019 0.00010 0.00008 0.00008 -0.00015 -0.00016 -0.00003 0.00009 0.00017 -0.00010 0.00004 -0.00016 0.00018 -0.00002 -0.00010 -0.00008 -0.00006 0.00028 -0.00001 -0.00002 -0.00011 -0.00018 0.00002 0.00033 -0.00032 -0.00194 -0.00183 -0.00215 -0.00192 -0.00181 -0.00213 -0.00209 -0.00199 -0.00230 -0.00060 -0.00068 -0.00057 -0.00040 -0.00049 -0.00038 -0.00079 -0.00088 -0.00076 0.00016 -0.00037 0.00025 -0.00027 0.00018 -0.00035 -0.00144 -0.00136 -0.00127 -0.00092 -0.00083 -0.00074 0.00039 0.00016 0.00027 -0.00030 -0.00053 -0.00041 0.00001 -0.00022 -0.00003 -0.00005 0.00021 0.00009 0.00007 0.00009 0.00023 -0.00002 0.00001 0.00006 0.00006 0.00026 0.00004 0.00001 0.00015 0.00030 -0.00001 0.00001 0.00017 0.00018 -0.00005 0.00008 0.00012 0.00002 -0.00005 -0.00012 -0.00002 0.00003 0.00000 -0.00013 -0.00002 0.00016 -0.00004 0.00010 0.00004 -0.00007 -0.00008 0.00006 0.00009 0.00009 -0.00018 0.00003 -0.00002 -0.00001 0.00014 -0.00011 -0.00002 0.00004 -0.00001 -0.00001 -0.00007 0.00015 -0.00018 0.00023 -0.00003 -0.00008 -0.00007 -0.00012 0.00003 0.00205 -0.00213 -0.00106 -0.00089 -0.00110 -0.00110 -0.00094 -0.00115 -0.00108 -0.00091 -0.00112 -0.00028 -0.00034 -0.00030 -0.00020 -0.00026 -0.00022 -0.00037 -0.00043 -0.00039 0.00175 -0.00218 0.00168 -0.00226 0.00179 -0.00215 -0.00260 -0.00242 -0.00247 0.00134 0.00151 0.00146 0.00243 0.00210 0.00223 -0.00195 -0.00228 -0.00216 2.82025 2.64635 2.37851 2.36586 2.91174 2.88782 2.08672 2.08678 2.89940 2.09918 2.09906 2.09103 2.09103 2.88275 2.09133 2.09110 2.08013 2.85984 2.08570 2.08573 2.07742 2.02304 1.93528 1.91705 1.91715 1.91886 1.91889 1.85499 1.98130 1.93643 1.93717 1.88298 1.88393 1.83511 1.86488 1.89316 1.89324 1.96330 1.96321 1.88391 2.12632 2.12534 2.03152 1.92836 1.93000 1.92307 1.86516 1.90747 1.90877 2.14452 1.92708 2.21159 1.92245 1.92225 1.91461 1.87149 1.91642 1.91623 3.14126 -1.02131 1.02072 -0.00033 3.14123 3.14138 1.01752 -1.01615 1.01699 -1.10687 -3.14054 -1.01733 -3.14118 1.10833 -3.14131 1.06626 -1.06566 -1.01799 -3.09360 1.05766 1.01840 -1.05721 3.09406 -0.00743 3.13371 2.14597 -0.99608 -2.16248 0.97865 2.09653 -2.12528 -0.01302 -1.04460 1.01677 3.12902 1.02827 -1.03245 3.13968 -2.11336 2.10910 -0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000045 0.006268 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.613340e-06 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 6 9 7 9 5 6 11 12 7 13 14 15 16 8 17 18 19 10 20 21 22 1.4924 1.4005 1.2587 1.252 1.5407 1.5281 1.1042 1.1042 1.5342 1.1108 1.1108 1.1065 1.1065 1.5253 1.1067 1.1066 1.1007 1.5132 1.1037 1.1037 1.0992 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 5 5 5 6 6 11 4 4 4 7 7 13 1 1 1 4 4 15 2 2 5 7 7 7 17 17 18 1 1 3 9 9 9 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 5 8 8 17 18 19 18 19 19 3 10 10 20 21 22 21 22 22 115.9013 110.8859 109.8346 109.8375 109.9415 109.9472 106.2898 113.5213 110.9476 110.9917 107.8941 107.9425 105.1348 106.8515 108.4645 108.4722 112.4929 112.4881 107.9368 121.8239 121.7677 116.408 110.4852 110.5825 110.1846 106.8578 109.2962 109.3655 122.8698 110.4144 126.7154 110.1522 110.1282 109.7094 107.2154 109.8048 109.7968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 6 6 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 2 2 2 5 5 5 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 6 6 6 9 9 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 10 10 10 10 10 4 15 16 3 10 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 2 8 2 8 2 8 17 18 19 17 18 19 20 21 22 20 21 179.985 -58.5102 58.4817 -0.1363 180.1014 180.0482 58.3505 -58.1578 58.3325 -63.3653 -179.8735 -58.2269 -179.9246 63.5672 -179.968 61.1115 -61.0407 -58.3149 -177.2354 60.6124 58.3713 -60.5492 177.2986 -0.5263 179.6734 122.8589 -56.9414 -124.0036 56.1961 120.2715 -121.6308 -0.6044 -59.928 58.1697 179.1961 58.7762 -59.2758 179.7629 -120.9748 120.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:8,10,4,5,6,7,9,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s7;s1s3;s9;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.082817 0.000000 2.310246 7.019265 0.000000 2.409590 2.796887 4.222886 0.000000 3.764936 2.418076 5.146154 1.524495 0.000000 1.421238 4.307977 2.722194 1.522442 2.520978 0.000000 4.940503 1.229958 6.579857 2.531280 1.518601 3.880690 0.000000 6.284042 2.385965 7.686110 3.908331 2.567050 5.086939 1.506724 0.000000 1.367835 6.417434 1.223531 3.675971 4.880226 2.363126 6.179535 7.442999 0.000000 2.347925 7.305717 2.407682 4.742296 6.109091 3.669252 7.270249 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-0.38586 -0.19937 0.44382 0.00589 0.00158 -0.50529 0.13250 0.02244 -0.27596 -1.21688 0.64505 -0.41261 -0.71428 -0.32190 -0.39373 -0.08592 0.08126 0.10181 -0.70485 0.06717 2.11988 0.01519 -0.00250 -0.00819 -0.01485 -0.16371 0.57968 -0.04638 0.05158 -0.26656 0.08253 -0.06867 0.00160 -0.00355 -0.05524 -0.04374 -0.11524 0.00565 -0.01235 -0.00210 -0.03654 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85934 0.94962 0.86764 0.99955 1.19610 1.26450 0.11631 0.37449 0.45449 1.13250 0.85918 0.97694 0.85434 1.35858 1.08649 0.94054 0.43635 0.19993 0.34413 1.13249 0.85920 0.97543 0.84224 1.30113 1.08863 1.00780 0.43038 0.21427 0.37661 1.17421 0.81422 0.72430 0.60789 0.84718 0.89573 0.94970 0.04443 0.10593 0.23555 1.17421 0.81418 0.72778 0.61571 0.87224 0.90738 0.92695 0.07463 0.15210 0.21330 1.17431 0.81420 0.74524 0.59430 0.79434 0.85236 0.98084 0.01201 0.08923 0.20963 1.17465 0.81391 0.79644 0.32302 0.93907 0.87103 0.64645 0.05313 0.01466 0.15679 1.17416 0.81424 0.72973 0.69804 0.90096 0.93122 0.92714 0.17404 0.21053 0.20758 1.17458 0.81405 0.81192 0.19131 0.83976 0.90017 0.72779 0.06455 0.05875 0.15384 1.17413 0.81429 0.72842 0.70173 0.90947 0.91328 0.94174 0.18022 0.18622 0.21315 0.51346 0.25108 0.51327 0.25134 0.51205 0.25498 0.51221 0.25822 0.51799 0.26544 0.51808 0.26519 0.50917 0.25593 0.50920 0.25602 0.50856 0.23231 0.50787 0.24565 0.50789 0.24553 0.50845 0.24829 1.0985 -1.3397 -0.0341 1.7329 -60.6338 -67.3090 -57.0134 -18.7193 -0.0196 0.0266 1.0182 -5.6569 4.6387 -18.7193 -0.0196 0.0266 -1.5091 3.5361 -0.0992 -1.5314 5.8531 -0.2060 -1.4829 0.3830 -0.0613 -0.2392 -3073.0378 -338.6306 -84.7632 -173.2500 -0.0693 14.9029 -0.0686 -0.4592 0.0360 -667.9107 -528.9571 -59.7063 0.4478 -0.1156 8.9192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:8,10,4,5,6,7,9,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s7;s1s3;s9;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120553 0.000000 2.330692 7.074945 0.000000 2.425832 2.833654 4.241307 0.000000 3.811106 2.444263 5.197981 1.540715 0.000000 1.492404 4.347863 2.747358 1.528119 2.527384 0.000000 4.997631 1.258669 6.646311 2.571802 1.534173 3.913038 0.000000 6.362209 2.435675 7.772935 3.964429 2.600383 5.127730 1.525349 0.000000 1.400501 6.493931 1.251985 3.728144 4.969155 2.452486 6.278106 7.565173 0.000000 2.393659 7.376582 2.474364 4.803591 6.202138 3.778731 7.369660 8.754290 1.513204 0.000000 2.650151 2.764991 4.644260 1.104203 2.178890 2.169190 2.812926 4.252832 3.979778 4.859693 0.000000 2.650719 2.769867 4.645688 1.104232 2.178950 2.169285 2.812170 4.249088 3.980391 4.861368 1.767090 0.000000 4.141977 3.152069 5.216569 2.198079 1.110846 2.779165 2.152891 2.816157 5.153342 6.463976 2.556706 3.107792 0.000000 4.142076 3.158549 5.216350 2.198576 1.110764 2.778289 2.153467 2.811334 5.153029 6.464912 3.108056 2.558703 1.764111 0.000000 2.120756 4.830616 2.691003 2.202999 2.819374 1.106492 4.254263 5.311135 2.707859 4.100669 3.108397 2.549373 3.161807 2.613503 0.000000 2.120858 4.827554 2.689051 2.202943 2.818741 1.106495 4.254293 5.313499 2.707774 4.099584 2.549602 3.108457 2.613672 3.158931 1.789627 0.000000 6.602068 3.157605 7.830609 4.299059 2.875614 5.299208 2.175525 1.106663 7.726841 8.976838 4.826184 4.481033 3.187643 2.637261 5.249963 5.550438 0.000000 6.597637 3.165767 7.817738 4.295755 2.864029 5.289895 2.176681 1.106559 7.719463 8.972710 4.490471 4.820048 2.629418 3.158807 5.532075 5.242902 1.777479 0.000000 7.164122 2.568083 8.731502 4.738415 3.533998 6.032127 2.167205 1.100674 8.431303 9.536434 4.888247 4.890129 3.810070 3.813819 6.270929 6.268851 1.800337 1.801026 0.000000 2.657082 7.297197 3.182927 4.898666 6.345476 4.072044 7.402397 8.826690 2.158411 1.103710 4.702328 5.026256 6.548653 6.784591 4.643227 4.286768 9.180143 9.004967 9.546379 0.000000 2.660541 7.305484 3.182642 4.903795 6.350535 4.075449 7.407996 8.830640 2.158112 1.103718 5.030468 4.709253 6.788554 6.554460 4.289760 4.645305 9.007991 9.180080 9.553524 1.776921 0.000000 3.337445 8.412588 2.632591 5.762301 7.088735 4.591788 8.333763 9.672653 2.149426 1.099231 5.863742 5.866536 7.276022 7.277663 4.781866 4.779267 9.848725 9.841948 10.499209 1.802391 1.802308 0.000000 4.3769639 0.3984722 0.3694630 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3256 LenP2D= 11203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.692267450742 -498.786606329361 -0.094338878619 -498.875817745079 -0.089211415718 -498.396090386333 0.479727358746 -498.946815429456 -0.550725043123 -498.980917556528 -0.034102127072 -498.987800170219 -0.006882613691 -498.988013683112 -0.000213512893 -498.988027133458 -0.000013450345 -498.988028212313 -0.000001078855 -498.988134825547 -0.000106613234 -498.988134883648 -0.000000058101 -498.988134875796 0.000000007852 -498.988134887631 -0.000000011835 -498.988134889201 -0.000000001570 -498.988134889208 -0.000000000006 -498.988134889218 -0.000000000010 -498.988134889224 -0.000000000007 -498.988134889 18 4.973112215629e+02 -2.190734113547e+03 6.826547423955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31081347. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.32196869e-01 -5.27085297e-01 -1.34121096e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002670359 0.023945924 -0.000080242 -0.000781232 0.042754208 0.000222214 0.001480990 -0.044594451 0.000135272 -0.006951369 0.008494032 0.000019663 -0.004486641 0.008470130 0.000855349 0.030023623 -0.017987354 -0.000502106 0.001449518 -0.028313813 -0.000404254 0.004093066 0.003524599 -0.000092002 -0.020759118 0.033137858 0.000081498 -0.007776063 -0.000969030 -0.000038095 0.001047607 0.002647019 -0.004349131 0.001470468 0.002624829 0.004345418 0.000519909 -0.008665046 -0.004487867 0.000394906 -0.009018445 0.004019091 -0.001434135 -0.007266591 0.004047601 -0.001621324 -0.007394167 -0.004023778 0.001062447 -0.008621699 0.004199218 0.001215205 -0.008674854 -0.004095776 0.004340927 0.002750676 0.000103729 0.001471265 0.007706614 -0.002599474 0.001508337 0.007743566 0.002603602 -0.003598025 -0.002294005 0.000040071 0.044594451 0.011692574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.997314463510 -498.997334405956 -0.000019942446 -498.997333100686 0.000001305270 -498.997334757978 -0.000001657292 -498.997334775883 -0.000000017905 -498.997334790999 -0.000000015116 -498.997334791723 -0.000000000724 -498.997334791835 -0.000000000113 -498.997334791835 0.000000000000 -498.997334792 9 4.966447898179e+02 -2.174846561130e+03 6.752313927861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31079706. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.803288 -18.763524 -18.759696 -10.029386 -9.999912 -9.956824 -9.920881 -9.907886 -9.907878 -9.905463 -1.005161 -0.959155 -0.927999 -0.740580 -0.700978 -0.680116 -0.636698 -0.558170 -0.514111 -0.475501 -0.450926 -0.437604 -0.424359 -0.423137 -0.400488 -0.399244 -0.389966 -0.371075 -0.362697 -0.357316 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105.845249 4.966447898179D+02 PT524.800S 2017-04-26T12:13:45.000+02:00 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 O O O C C C C C C C H H H H H H H H H H H H -0.214359 -0.188977 -0.228180 -0.399136 -0.478483 -0.266454 0.210858 -0.767652 0.263267 -0.762664 0.235454 0.235384 0.232965 0.229571 0.216568 0.216731 0.234895 0.234775 0.259121 0.246480 0.246575 0.243262 0.00000 -9.95682 -9.92088 -9.90789 -9.90788 -9.90546 -1.00516 -0.95916 -0.92800 -0.74058 -0.70098 -0.68012 -0.63670 -0.55817 -0.51411 -0.47550 -0.45093 -0.43760 -0.42436 -0.42314 -0.40049 -0.39924 -0.38997 -0.37108 -0.36270 -0.35732 -0.33144 -0.33136 -0.32744 -0.31389 -0.30316 -0.30031 -0.25609 -0.22602 -0.20773 -0.07046 -0.04447 0.04725 0.07143 0.07793 0.10172 0.11074 0.11860 0.13434 0.14157 0.14453 0.14998 0.15782 0.15882 0.16984 0.17705 0.19005 0.19363 0.21129 0.21989 0.22949 0.23974 0.24032 0.24626 0.25252 0.26313 0.27500 0.27719 0.28388 0.30630 0.33750 0.34270 0.35114 0.37688 0.38900 0.41997 0.42548 0.45164 0.45415 0.47173 0.48946 0.50251 0.54100 0.57739 0.60807 0.65654 0.66097 0.69109 0.76403 0.77967 0.83110 0.83339 0.84540 0.86375 0.88148 0.89159 0.89399 0.95836 0.97515 1.00488 1.01727 1.04285 1.06305 1.06664 1.09516 1.10507 1.10672 1.13803 1.23792 1.25485 1.27687 1.40982 1.61814 1.62774 1.70445 22.36637 22.40445 22.50788 22.59560 22.60884 22.61119 22.65765 41.50148 41.51405 41.51940 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 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 -18.80329 -18.76352 -18.75970 -10.02939 -9.99991 -9.95682 -9.92088 -9.90789 -9.90788 -9.90546 -1.00516 -0.95916 -0.92800 -0.74058 -0.70098 -0.68012 -0.63670 -0.55817 -0.51411 -0.47550 -0.45093 -0.43760 -0.42436 -0.42314 -0.40049 -0.39924 -0.38997 -0.37108 -0.36270 -0.35732 -0.33144 -0.33136 -0.32744 -0.31389 -0.30316 -0.30031 -0.25609 -0.22602 -0.20773 -0.07046 -0.04447 0.04725 0.07143 0.07793 0.10172 0.11074 0.11860 0.13434 0.14157 0.14453 0.14998 0.15782 0.15882 0.16984 0.17705 0.19005 0.19363 0.21129 0.21989 0.22949 0.23974 0.24032 0.24626 0.25252 0.26313 0.27500 0.27719 0.28388 0.30630 0.33750 0.34270 0.35114 0.37688 0.38900 0.41997 0.42548 0.45164 0.45415 0.47173 0.48946 0.50251 0.54100 0.57739 0.60807 0.65654 0.66097 0.69109 0.76403 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13243 0.85927 0.95380 0.89282 0.98064 1.17303 1.25702 0.15179 0.38839 0.46583 1.13256 0.85914 0.97892 0.86864 1.35695 1.06631 0.93859 0.44421 0.21029 0.35200 1.13254 0.85916 0.97688 0.85778 1.30449 1.06214 1.00802 0.44389 0.22053 0.38521 1.17424 0.81424 0.72478 0.61683 0.83900 0.89015 0.94868 0.04520 0.10257 0.23090 1.17427 0.81420 0.72558 0.63681 0.86339 0.89864 0.91741 0.07506 0.15946 0.21079 1.17443 0.81417 0.74636 0.62237 0.76981 0.83460 0.97318 0.02519 0.09140 0.21138 1.17472 0.81393 0.79665 0.34820 0.92849 0.85901 0.63560 0.05237 0.00630 0.16441 1.17421 0.81428 0.72740 0.71359 0.89329 0.92251 0.91958 0.17478 0.21379 0.20964 1.17469 0.81406 0.81399 0.22006 0.82339 0.88571 0.71259 0.05812 0.04698 0.16413 1.17417 0.81432 0.72691 0.71469 0.90491 0.90278 0.93779 0.18170 0.17973 0.21369 0.50976 0.25440 0.50979 0.25475 0.50639 0.26386 0.50647 0.26439 0.51270 0.26497 0.51267 0.26499 0.50369 0.26118 0.50386 0.26151 0.50545 0.23544 0.50306 0.24831 0.50309 0.24845 0.50552 0.24983 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 O O O C C C C C C C H H H H H H H H H H H H -0.255019 -0.207608 -0.250641 -0.386605 -0.475605 -0.262889 0.220336 -0.763055 0.286277 -0.750680 0.235845 0.235462 0.229753 0.229132 0.222337 0.222340 0.235129 0.234635 0.259112 0.248626 0.248465 0.244651 0.00000 4.34732219e-01 -5.56260459e-01 5.24210510e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1050 -1.4139 0.0133 1.7945 -59.1901 -66.8587 -57.6111 -20.0364 -0.0600 -0.0577 2.0299 -5.6388 3.6089 -20.0364 -0.0600 -0.0577 -1.9312 2.4097 0.2416 -2.2065 6.9378 0.3825 -1.3905 0.1854 0.0967 0.1081 -3101.2204 -349.6321 -85.8531 -199.2904 -2.2814 7.9983 -0.5733 -1.5811 -0.3433 -678.8866 -548.1458 -61.6472 -0.8413 -0.8068 9.4940 0 -498.9973348 4.998E-9 1.112E-4 1.5091543,-4.1922738,2.6831195,-14.8965544,-0.0446291,-0.042886 C01 [X(C7H12O3)] 0.4347322 -0.5562605 0.0052421 @ -0.000024165 -0.000085192 0.000149051 -0.000006842 0.000033655 0.000159558 -0.000012283 -0.000128770 0.000199336 0.000009149 0.000046389 -0.000001579 -0.000070256 -0.000058845 0.000148755 -0.000060635 0.000060976 0.000018682 0.000014708 0.000094620 -0.000481641 0.000028922 -0.000066033 0.000136273 0.000115283 0.000118379 -0.000559030 -0.000038053 0.000095239 0.000176273 0.000016479 0.000011015 -0.000015351 -0.000006208 0.000007580 0.000023949 0.000028372 0.000000439 -0.000011195 -0.000011675 -0.000027602 0.000017542 0.000008317 -0.000037225 0.000012907 -0.000006334 -0.000027412 -0.000018996 0.000022037 -0.000025915 0.000026922 -0.000029264 -0.000002785 -0.000009619 0.000030524 0.000020935 0.000005765 0.000039583 -0.000029797 -0.000004720 -0.000020805 0.000032554 0.000012211 -0.000026854 -0.000032207 0.000014906 132.0731 AuxInfo=1/0/N:8,10,4,5,6,7,9,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s7;s1s3;s9;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000021258 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:8,10,4,5,6,7,9,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s7;s1s3;s9;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25309.inp" -scrdir="/scratch/" chk=000021258-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 000021258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 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 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 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 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| 0.000558 0.000111 0.025281 0.007323 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.626314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.9730462135 124 288 124 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 132.0731 AuxInfo=1/0/N:8,10,4,5,6,7,9,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s7;s1s3;s9;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120553 0.000000 2.330693 7.074946 0.000000 2.425832 2.833654 4.241307 0.000000 3.811106 2.444263 5.197982 1.540715 0.000000 1.492404 4.347863 2.747358 1.528119 2.527385 0.000000 4.997631 1.258668 6.646311 2.571802 1.534172 3.913038 0.000000 6.362209 2.435674 7.772935 3.964429 2.600382 5.127729 1.525349 0.000000 1.400502 6.493932 1.251985 3.728145 4.969156 2.452486 6.278106 7.565173 0.000000 2.393659 7.376582 2.474364 4.803591 6.202138 3.778731 7.369659 8.754289 1.513204 0.000000 2.650150 2.764991 4.644260 1.104202 2.178890 2.169190 2.812926 4.252832 3.979779 4.859693 0.000000 2.650719 2.769867 4.645688 1.104232 2.178950 2.169286 2.812169 4.249088 3.980391 4.861367 1.767089 0.000000 4.141977 3.152069 5.216570 2.198078 1.110845 2.779164 2.152891 2.816157 5.153342 6.463976 2.556705 3.107792 0.000000 4.142075 3.158549 5.216350 2.198576 1.110764 2.778288 2.153467 2.811334 5.153029 6.464911 3.108055 2.558703 1.764111 0.000000 2.120757 4.830616 2.691004 2.202999 2.819375 1.106492 4.254263 5.311135 2.707859 4.100669 3.108397 2.549373 3.161807 2.613503 0.000000 2.120858 4.827554 2.689051 2.202943 2.818741 1.106495 4.254293 5.313499 2.707774 4.099584 2.549602 3.108457 2.613672 3.158931 1.789627 0.000000 6.602068 3.157605 7.830610 4.299059 2.875614 5.299209 2.175525 1.106663 7.726841 8.976838 4.826184 4.481033 3.187644 2.637262 5.249964 5.550439 0.000000 6.597638 3.165766 7.817739 4.295756 2.864029 5.289896 2.176681 1.106560 7.719464 8.972710 4.490471 4.820048 2.629418 3.158808 5.532075 5.242903 1.777480 0.000000 7.164122 2.568083 8.731502 4.738415 3.533997 6.032127 2.167205 1.100674 8.431304 9.536434 4.888247 4.890129 3.810070 3.813820 6.270929 6.268851 1.800337 1.801025 0.000000 2.657081 7.297196 3.182927 4.898665 6.345476 4.072044 7.402397 8.826689 2.158411 1.103710 4.702328 5.026255 6.548652 6.784590 4.643227 4.286768 9.180143 9.004967 9.546379 0.000000 2.660540 7.305484 3.182641 4.903795 6.350535 4.075448 7.407995 8.830639 2.158111 1.103717 5.030467 4.709253 6.788553 6.554459 4.289759 4.645304 9.007991 9.180080 9.553523 1.776920 0.000000 3.337445 8.412588 2.632591 5.762301 7.088735 4.591787 8.333763 9.672652 2.149425 1.099231 5.863742 5.866536 7.276021 7.277662 4.781866 4.779267 9.848725 9.841948 10.499209 1.802391 1.802308 0.000000 C7H12O3 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 0 132.0731 AuxInfo=1/0/N:8,10,4,5,6,7,9,2,3,1/CRV:6.3,7.3,8.1,9.1/rA:22OO1O1CCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s7;s1s3;s9;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.3769642 0.3984722 0.3694629 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= 3570 NPrTT= 18012 LenC2= 3256 LenP2D= 11203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.705590351268 -498.792304610866 -0.086714259599 -498.869653674330 -0.077349063464 -498.395271414169 0.474382260162 -498.961418196425 -0.566146782257 -498.994262807002 -0.032844610576 -498.996946434228 -0.002683627226 -498.997242310054 -0.000295875826 -498.997249226600 -0.000006916546 -498.997333542572 -0.000084315972 -498.997333581410 -0.000000038838 -498.997333579711 0.000000001698 -498.997333600545 -0.000000020834 -498.997333605640 -0.000000005095 -498.997333605775 -0.000000000135 -498.997333605780 -0.000000000005 -498.997333605773 0.000000000007 -498.997333606 17 4.966447967931e+02 -2.174846555925e+03 6.752313793124e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31079914. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31072208. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 1.22D+02 5.30D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 4.95D+01 2.13D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 9.39D-02 4.05D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 3.98D-05 1.17D-03. 32 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 2.44D-09 5.57D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 4.82D-13 1.67D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.833 -2.251 85.496 0.042 -0.007 59.627 136.357 9.699 175.453 0.094 -0.017 95.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513.100S 2017-04-26T12:16:12.000+02:00 -18.80329 -18.76353 -18.75970 -10.02939 -9.99991 -9.95682 -9.92088 -9.90788 -9.90788 -9.90546 -1.00516 -0.95916 -0.92800 -0.74058 -0.70098 -0.68012 -0.63670 -0.55817 -0.51411 -0.47550 -0.45093 -0.43760 -0.42436 -0.42314 -0.40049 -0.39924 -0.38997 -0.37108 -0.36270 -0.35732 -0.33144 -0.33136 -0.32744 -0.31389 -0.30316 -0.30031 -0.25609 -0.22602 -0.20773 -0.07046 -0.04447 0.04725 0.07143 0.07793 0.10172 0.11074 0.11860 0.13434 0.14157 0.14453 0.14998 0.15782 0.15882 0.16984 0.17705 0.19005 0.19363 0.21129 0.21989 0.22949 0.23973 0.24032 0.24626 0.25252 0.26314 0.27501 0.27719 0.28388 0.30630 0.33750 0.34270 0.35114 0.37688 0.38900 0.41997 0.42548 0.45164 0.45416 0.47173 0.48946 0.50251 0.54100 0.57739 0.60807 0.65654 0.66096 0.69109 0.76403 0.77968 0.83110 0.83339 0.84540 0.86375 0.88148 0.89159 0.89399 0.95836 0.97515 1.00488 1.01727 1.04285 1.06305 1.06664 1.09516 1.10507 1.10672 1.13803 1.23792 1.25485 1.27687 1.40982 1.61815 1.62774 1.70445 22.36637 22.40445 22.50788 22.59560 22.60884 22.61119 22.65765 41.50147 41.51404 41.51940 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 O O O C C C C C C C H H H H H H H H H H H H -0.255014 -0.207609 -0.250642 -0.386604 -0.475606 -0.262891 0.220339 -0.763048 0.286275 -0.750671 0.235844 0.235461 0.229752 0.229131 0.222337 0.222339 0.235126 0.234633 0.259111 0.248623 0.248462 0.244649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.255014 -0.207609 -0.250642 0.084701 -0.016722 0.181786 0.220339 -0.034177 0.286275 -0.008935 0.00000 4.47814959e-01 -5.45780318e-01 6.78916110e-03 1.09833187e+02 -2.25109454e+00 8.54958220e+01 4.17726762e-02 -6.70203623e-03 5.96271224e+01 -63.2414 -38.0905 -5.7746 -0.0007 -0.0001 0.0008 3.4874 6.4762 26.8232 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 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 -63.1143 -37.9775 26.7837 44.7735 70.6053 80.3734 103.1499 171.1667 188.2192 236.6816 319.4429 402.6845 459.3413 463.3977 565.4932 570.9887 618.2310 731.8424 804.7007 815.5270 848.6091 932.4302 948.9602 955.4120 1003.8142 1041.4045 1071.1289 1090.9501 1105.1973 1169.0939 1172.9586 1206.5793 1255.6579 1268.3695 1277.9200 1344.9583 1368.6120 1376.5154 1384.0629 1433.7677 1444.1552 1453.2381 1454.0579 1454.8923 1467.7764 1482.7059 1639.4614 1650.5705 2960.3776 2982.6924 2993.8356 3004.3088 3007.9503 3025.3149 3051.3068 3065.3423 3091.9295 3095.9257 3124.1993 3143.4705 1.1668 1.0538 7.2573 2.8420 4.3651 2.5740 1.7540 6.9906 2.7861 3.9261 4.0114 3.3540 2.0368 3.1533 2.9920 4.6588 4.6481 1.1587 4.3341 1.2579 5.1259 2.1333 3.6457 1.2664 2.2796 1.6701 2.7951 3.0703 1.9425 1.2265 2.1519 3.5843 1.1993 1.5124 1.0808 1.5836 1.2541 1.3933 1.4330 1.0776 1.0893 1.0635 1.0471 1.0498 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