Gaussian 09 GINC-KIMIK2029 CBGUSER 000023047 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.14276099999984 0 1 AuxInfo=1/0/N:14,16,17,15,13,12,11,8,10,9,7,6,4,5,3,2,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.3/rA:32S3P4OOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s2;;s1s8;s3;s8s10;s9;s10s12;s8;s1;s4;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30504.inp" -scrdir="/scratch/" chk=000023047.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 000023047 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 32 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 2 3 4 5 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 15 3 4 5 7 10 16 17 9 11 14 12 11 13 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5127 1.7989 1.8144 1.6155 1.6207 1.6219 1.5029 1.3687 1.4169 1.4174 1.3949 1.3948 1.4946 1.3949 1.3911 1.391 1.0871 1.3948 1.0868 1.0837 1.0958 1.0944 1.095 1.0925 1.0927 1.092 1.0927 1.0926 1.0932 1.0925 1.0929 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 9 3 3 3 4 4 5 2 2 2 9 9 11 1 1 8 3 3 11 8 8 10 9 9 13 10 10 12 8 8 8 21 21 22 1 1 1 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 1 1 1 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 15 15 4 5 7 5 7 7 10 16 17 11 14 14 8 12 12 11 13 13 10 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 108.386 107.284 99.9211 104.1317 103.431 115.0114 104.0351 115.2809 113.5555 125.0009 118.4218 120.045 119.9988 121.7255 118.2757 121.374 118.6282 119.9978 119.7428 119.7166 120.5406 119.7307 120.805 119.4643 119.9994 121.4496 118.5505 119.7327 122.9223 117.3448 111.7467 110.7526 110.7688 107.0432 106.768 109.6103 108.4663 109.7654 109.7012 109.447 109.3586 110.076 108.6996 110.4707 109.7712 109.029 109.038 109.8017 110.7023 109.9812 108.5649 109.865 108.8387 108.8457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 15 15 6 6 6 9 9 9 4 5 7 3 5 7 3 4 7 2 2 2 2 2 2 2 2 11 11 14 14 9 9 14 14 9 9 9 11 11 11 1 1 8 8 3 3 13 13 3 3 11 11 9 9 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 9 9 9 9 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 8 12 8 12 24 25 26 24 25 26 10 10 10 16 16 16 17 17 17 11 13 27 28 29 30 31 32 1 12 1 12 10 18 10 18 21 22 23 21 22 23 13 19 13 19 8 18 8 18 12 20 12 20 10 20 10 20 -157.8935 22.0867 90.0216 -89.9982 64.8844 -54.6523 -175.7238 177.8248 58.288 -62.7834 -67.1107 -175.6068 60.0044 -173.0552 -65.0062 59.9973 54.664 -53.9044 179.9959 -179.9432 -0.0071 179.246 59.6572 -61.5703 57.5295 -64.0673 176.9402 179.9848 0.0048 -0.0403 179.9798 -0.0005 179.9448 -179.9764 -0.0311 176.7534 -63.9986 57.8415 -3.2712 115.9768 -122.1831 -179.9858 0.2928 -0.0053 -179.7268 179.9323 -0.0138 -0.0033 -179.9494 -179.9327 0.2249 0.0028 -179.8395 0.0015 179.8525 179.7309 -0.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 192 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8472 LenP2D= 26414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.58D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00231 0.00245 0.00435 0.00887 0.01281 0.01588 0.01628 0.01737 0.01846 0.02135 0.02178 0.02188 0.02196 0.02230 0.02304 0.02683 0.02920 0.07145 0.07258 0.07461 0.07908 0.09511 0.10252 0.10375 0.10854 0.10918 0.12310 0.12685 0.13399 0.13556 0.14543 0.15470 0.15765 0.15975 0.15987 0.15998 0.16000 0.16006 0.16011 0.16018 0.16032 0.16077 0.16188 0.16409 0.16838 0.16949 0.19382 0.20973 0.21633 0.22577 0.23628 0.24533 0.24806 0.24989 0.25064 0.25571 0.25774 0.26264 0.29451 0.33188 0.34166 0.34269 0.34341 0.34456 0.34481 0.34498 0.34509 0.34521 0.34527 0.34563 0.34662 0.34956 0.35202 0.35239 0.35976 0.37422 0.42544 0.42793 0.43408 0.43948 0.46310 0.46637 0.46854 0.47252 0.47581 0.48687 0.52872 0.62688 0.73563 RFO step: Lambda=-8.42443706D-08. 1 2 3 0.00137502 0.00000276 0.00000000 0.00000131 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.16616 3.62174 3.64803 3.28822 3.27059 3.22278 2.99045 2.69049 2.81002 2.80890 2.67523 2.67774 2.87067 2.65129 2.66552 2.67058 2.06866 2.66570 2.07661 2.06891 2.08392 2.09272 2.08859 2.07816 2.07691 2.07933 2.07829 2.08593 2.08518 2.08651 2.08318 2.07808 1.80295 1.79681 1.68592 1.73357 1.72321 2.08740 1.86931 2.02214 1.98760 2.14412 2.06409 2.10354 2.03561 2.14410 2.10348 2.13042 1.99850 2.15262 2.01869 2.13444 2.12933 2.10211 2.10497 2.07609 2.08678 2.06060 2.13578 2.05956 2.10868 2.11495 1.93694 1.94320 1.95176 1.87055 1.88273 1.87510 1.84234 1.85012 1.91341 1.94411 1.94980 1.95751 1.82346 1.92523 1.93292 1.92760 1.93190 1.92092 1.93009 1.92197 1.81656 1.92996 1.92928 1.93323 -3.01583 0.06598 1.43442 -1.76695 1.19019 -0.87409 -2.99041 3.02839 0.96411 -1.15220 -1.30874 3.07077 0.90761 2.60365 -1.89562 0.34374 0.88586 -0.90552 3.11844 2.49934 -0.68244 -2.82871 1.38282 -0.74812 1.00470 -1.13354 3.07684 3.08812 0.01164 -0.05696 -3.13344 0.00902 -3.12643 -3.12918 0.01857 2.76055 -1.44055 0.65730 -0.38466 1.69743 -2.48791 -3.10996 0.02445 -0.02901 3.10540 3.08907 -0.05857 -0.01247 3.12308 -3.10357 0.04027 -0.00469 3.13915 0.02461 -3.11924 -3.10948 0.02985 0.00003 0.00006 0.00005 -0.00002 0.00000 -0.00002 -0.00013 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00006 0.00001 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00019 0.00050 0.00040 0.00000 -0.00021 -0.00021 -0.00010 -0.00010 -0.00017 -0.00015 -0.00009 0.00005 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00011 -0.00011 -0.00010 0.00043 0.00003 -0.00031 -0.00051 0.00001 0.00032 0.00017 0.00024 0.00019 -0.00004 0.00002 0.00002 0.00002 -0.00011 0.00009 0.00000 0.00004 -0.00004 0.00002 -0.00008 0.00006 -0.00007 0.00000 0.00007 0.00004 -0.00002 -0.00002 0.00000 0.00006 -0.00004 0.00002 -0.00002 -0.00002 -0.00014 -0.00018 0.00002 0.00005 0.00010 0.00012 0.00013 -0.00007 0.00019 -0.00006 -0.00004 -0.00014 0.00002 0.00002 0.00005 -0.00001 -0.00005 -0.00003 -0.00004 0.00003 0.00012 0.00020 0.00002 0.00011 0.00006 -0.00014 -0.00004 -0.00009 -0.00070 -0.00027 -0.00053 -0.00222 -0.00216 -0.00216 -0.00085 -0.00120 -0.00103 0.00058 0.00072 0.00143 0.00146 0.00155 -0.00086 -0.00087 -0.00087 0.00010 0.00002 0.00005 -0.00002 -0.00005 -0.00009 -0.00001 -0.00004 0.00107 0.00113 0.00112 0.00102 0.00108 0.00107 -0.00004 0.00001 0.00004 0.00008 0.00016 0.00020 0.00002 0.00005 -0.00011 -0.00032 0.00004 -0.00017 -0.00007 0.00014 -0.00012 0.00009 -0.00005 0.00003 0.00002 0.00002 0.00003 -0.00004 -0.00010 0.00008 0.00001 0.00007 0.00004 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00009 -0.00004 -0.00021 -0.00009 0.00004 0.00019 -0.00007 0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00006 -0.00004 -0.00003 0.00007 0.00001 -0.00006 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00010 -0.00013 0.00007 0.00003 0.00008 -0.00001 -0.00005 -0.00003 0.00003 0.00005 0.00000 0.00033 0.00027 0.00033 0.00026 -0.00025 -0.00025 -0.00025 -0.00021 -0.00021 -0.00021 0.00052 0.00060 0.00051 -0.00131 -0.00134 -0.00113 0.00073 0.00067 0.00055 -0.00064 -0.00094 0.00181 0.00175 0.00180 0.00033 0.00033 0.00037 -0.00024 -0.00017 -0.00007 0.00000 0.00015 0.00015 -0.00002 -0.00002 0.00014 0.00011 0.00006 0.00032 0.00029 0.00024 0.00006 0.00002 -0.00001 -0.00005 -0.00025 -0.00026 0.00005 0.00004 0.00009 0.00022 -0.00022 -0.00010 0.00020 0.00008 0.00025 0.00013 0.00014 0.00053 0.00042 0.00002 -0.00017 -0.00025 -0.00020 -0.00001 -0.00016 -0.00008 -0.00005 0.00006 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00007 -0.00012 -0.00008 0.00052 -0.00001 -0.00052 -0.00060 0.00005 0.00051 0.00010 0.00030 0.00016 -0.00006 0.00002 0.00004 0.00001 -0.00011 0.00010 -0.00002 0.00002 -0.00001 0.00001 -0.00006 0.00005 -0.00004 0.00003 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00015 -0.00015 0.00001 0.00004 0.00010 0.00011 0.00018 -0.00017 0.00006 0.00001 -0.00001 -0.00006 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00029 0.00030 0.00045 0.00046 -0.00023 -0.00014 -0.00019 -0.00034 -0.00025 -0.00030 -0.00018 0.00033 -0.00002 -0.00352 -0.00350 -0.00329 -0.00012 -0.00053 -0.00048 -0.00007 -0.00022 0.00323 0.00321 0.00335 -0.00053 -0.00054 -0.00051 -0.00014 -0.00015 -0.00002 -0.00002 0.00009 0.00006 -0.00003 -0.00006 0.00120 0.00124 0.00118 0.00133 0.00137 0.00131 0.00003 0.00002 0.00003 0.00003 -0.00009 -0.00006 0.00007 0.00010 -0.00002 -0.00010 -0.00018 -0.00027 0.00013 0.00022 0.00013 0.00022 3.16630 3.62227 3.64844 3.28823 3.27041 3.22253 2.99025 2.69047 2.80986 2.80882 2.67518 2.67779 2.87066 2.65126 2.66552 2.67062 2.06867 2.66572 2.07661 2.06891 2.08392 2.09272 2.08861 2.07816 2.07690 2.07932 2.07831 2.08594 2.08520 2.08652 2.08319 2.07809 1.80288 1.79669 1.68584 1.73408 1.72319 2.08689 1.86872 2.02219 1.98811 2.14423 2.06439 2.10370 2.03555 2.14412 2.10351 2.13043 1.99839 2.15272 2.01867 2.13446 2.12932 2.10212 2.10490 2.07614 2.08673 2.06064 2.13579 2.05956 2.10863 2.11499 1.93696 1.94320 1.95174 1.87057 1.88276 1.87507 1.84219 1.84997 1.91342 1.94415 1.94991 1.95762 1.82364 1.92506 1.93298 1.92761 1.93188 1.92086 1.93010 1.92194 1.81658 1.92998 1.92928 1.93321 -3.01554 0.06628 1.43487 -1.76649 1.18996 -0.87423 -2.99060 3.02805 0.96386 -1.15250 -1.30893 3.07109 0.90759 2.60013 -1.89912 0.34045 0.88575 -0.90605 3.11796 2.49927 -0.68266 -2.82548 1.38602 -0.74477 1.00417 -1.13408 3.07633 3.08798 0.01149 -0.05698 -3.13346 0.00911 -3.12636 -3.12920 0.01851 2.76176 -1.43931 0.65848 -0.38332 1.69880 -2.48660 -3.10994 0.02447 -0.02897 3.10543 3.08899 -0.05863 -0.01240 3.12318 -3.10359 0.04017 -0.00487 3.13888 0.02474 -3.11903 -3.10935 0.03007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000017 0.007519 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.887420e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 2 3 4 5 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 15 3 4 5 7 10 16 17 9 11 14 12 11 13 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.6755 1.9165 1.9305 1.74 1.7307 1.7054 1.5825 1.4237 1.487 1.4864 1.4157 1.417 1.5191 1.403 1.4105 1.4132 1.0947 1.4106 1.0989 1.0948 1.1028 1.1074 1.1052 1.0997 1.0991 1.1003 1.0998 1.1038 1.1034 1.1041 1.1024 1.0997 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 9 3 3 3 4 4 5 2 2 2 9 9 11 1 1 8 3 3 11 8 8 10 9 9 13 10 10 12 8 8 8 21 21 22 1 1 1 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 1 1 1 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 15 15 4 5 7 5 7 7 10 16 17 11 14 14 8 12 12 11 13 13 10 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 103.3013 102.9494 96.5959 99.326 98.7326 119.5993 107.1038 115.8601 113.8812 122.8493 118.2639 120.5238 116.6317 122.8477 120.5202 122.064 114.5054 123.3361 115.6624 122.2945 122.0015 120.442 120.6057 118.9514 119.5636 118.064 122.3711 118.0041 120.8184 121.1775 110.9787 111.3371 111.8275 107.1747 107.8728 107.4355 105.5584 106.0041 109.6302 111.3893 111.7156 112.1568 104.4764 110.3074 110.7483 110.4432 110.6895 110.0607 110.5858 110.1207 104.0812 110.5785 110.5396 110.7661 -DE/DX = 0.0|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 6 15 15 6 6 6 9 9 9 4 5 7 3 5 7 3 4 7 2 2 2 2 2 2 2 2 11 11 14 14 9 9 14 14 9 9 9 11 11 11 1 1 8 8 3 3 13 13 3 3 11 11 9 9 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 9 9 9 9 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 8 12 8 12 24 25 26 24 25 26 10 10 10 16 16 16 17 17 17 11 13 27 28 29 30 31 32 1 12 1 12 10 18 10 18 21 22 23 21 22 23 13 19 13 19 8 18 8 18 12 20 12 20 10 20 10 -172.7946 3.7802 82.1864 -101.2387 68.1926 -50.0819 -171.3379 173.5142 55.2397 -66.0163 -74.9855 175.942 52.0024 149.1782 -108.6111 19.6951 50.7561 -51.8827 178.6732 143.2015 -39.1008 -162.0733 79.2295 -42.8641 57.5648 -64.9468 176.2899 176.9361 0.6669 -3.2636 -179.5327 0.5167 -179.131 -179.2885 1.0638 158.1679 -82.5373 37.6602 -22.0393 97.2555 -142.547 -178.1877 1.4007 -1.6621 177.9263 176.9908 -3.3557 -0.7143 178.9392 -177.8216 2.3073 -0.2687 179.8602 1.4098 -178.7196 -178.1601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.14276099999984 AuxInfo=1/0/N:14,16,17,15,13,12,11,8,10,9,7,6,4,5,3,2,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.3/rA:32S3P4OOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s2;;s1s8;s3;s8s10;s9;s10s12;s8;s1;s4;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.993705 0.000000 5.949262 1.615506 0.000000 7.036512 1.620731 2.552480 0.000000 8.409145 1.621864 2.541157 2.555811 0.000000 1.512732 7.340816 6.564559 7.132336 8.859489 0.000000 7.129751 1.502880 2.630883 2.639286 2.614822 7.380239 0.000000 2.791832 5.058833 3.658623 5.407707 6.196634 3.957297 5.546399 0.000000 1.798852 5.246864 4.150773 5.400882 6.623310 2.690881 5.498079 1.394901 0.000000 4.580659 2.649445 1.368653 3.189896 3.871100 5.240555 3.286670 2.409392 2.782121 0.000000 4.086821 3.914017 2.386934 4.441962 4.891660 5.080281 4.586213 1.394819 2.415953 1.391094 0.000000 2.754251 4.381159 3.658368 4.425247 5.904849 2.995242 4.468322 2.415979 1.394862 2.409337 2.789670 0.000000 4.061260 2.987038 2.386519 3.173455 4.516330 4.372755 3.199528 2.789674 2.415946 1.390981 2.415882 1.394841 0.000000 3.128583 6.379094 4.867288 6.762983 7.353130 4.533766 6.927025 1.494638 2.524352 3.764477 2.480849 3.798854 4.283870 0.000000 1.814371 7.514956 6.511753 7.878411 8.924948 2.685373 7.351402 3.559010 2.766307 5.209621 4.737850 3.524227 4.711793 3.773071 0.000000 8.206539 2.611589 3.887998 1.416906 3.098295 8.123754 3.214277 6.779265 6.654360 4.574166 5.853076 5.558950 4.382061 8.154986 9.041084 0.000000 8.797179 2.634673 3.011808 3.021253 1.417419 9.309332 3.921922 6.419633 7.018798 4.302766 5.079945 6.473642 5.148005 7.419897 9.505601 3.579305 0.000000 4.955058 4.231535 2.616030 4.887172 4.871507 6.054808 5.053194 2.163433 3.406510 2.145859 1.087123 3.876715 3.395564 2.686956 5.536942 6.294827 4.858344 0.000000 2.898035 4.970299 4.523039 4.851035 6.563030 2.601161 4.850155 3.410445 2.169970 3.384971 3.876247 1.086834 2.139122 4.690771 3.588441 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0.72799 0.78678 0.95456 0.95690 0.84006 0.25040 0.22975 0.11730 1.17427 0.81438 0.74890 0.66498 0.82246 0.85155 0.99592 0.10336 0.12091 0.20891 1.17426 0.81435 0.74877 0.66593 0.98489 0.88660 0.80101 0.20994 0.13143 0.09652 0.51528 0.21555 0.51162 0.19893 0.51576 0.18668 0.51435 0.24850 0.51359 0.25786 0.50965 0.23754 0.50680 0.21522 0.50463 0.21190 0.50729 0.24818 0.51427 0.23681 0.51827 0.24956 0.51480 0.22938 0.51834 0.25075 0.51554 0.23442 0.51440 0.23769 2.2134 -4.2946 -1.7846 5.1505 -104.3406 -111.7725 -123.6916 15.9668 -27.7825 2.2152 8.9277 1.4957 -10.4234 15.9668 -27.7825 2.2152 108.4418 -32.8437 -15.9609 63.2192 -71.1851 -11.1957 -5.0798 -11.7100 -4.4090 -28.6741 -6612.4465 -1155.4326 -531.6076 246.3974 -507.0940 114.5687 6.0497 -43.3698 -25.7208 -1396.9504 -1294.9423 -293.7336 55.6488 -75.2304 6.0028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.14276099999984 AuxInfo=1/0/N:14,16,17,15,13,12,11,8,10,9,7,6,4,5,3,2,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.3/rA:32S3P4OOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s2;;s1s8;s3;s8s10;s9;s10s12;s8;s1;s4;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.235271 0.000000 6.101643 1.740049 0.000000 7.336742 1.730719 2.645602 0.000000 8.650180 1.705424 2.614825 2.764058 0.000000 1.675460 7.463648 6.629442 7.652735 9.002124 0.000000 7.383061 1.582476 2.872658 2.808706 2.756422 7.258212 0.000000 2.925397 5.167583 3.715618 5.261193 6.308799 4.159746 5.849062 0.000000 1.916541 5.393232 4.187589 5.600897 6.752134 2.820967 5.694094 1.415673 0.000000 4.678878 2.782523 1.423744 3.329968 3.996770 5.250649 3.485362 2.454147 2.766708 0.000000 4.214904 3.949812 2.399177 4.139439 4.949505 5.209484 4.855827 1.416997 2.410478 1.410530 0.000000 2.805736 4.631341 3.746921 5.045690 6.111740 2.907142 4.606597 2.481042 1.403003 2.420555 2.823485 0.000000 4.147148 3.256451 2.484788 3.901658 4.721164 4.295014 3.297283 2.877527 2.431304 1.413211 2.469719 1.410628 0.000000 3.276629 6.468086 4.945847 6.396353 7.458990 4.843943 7.292622 1.519092 2.577733 3.847336 2.549869 3.880525 4.396581 0.000000 1.930452 7.991567 6.650597 8.420161 9.207433 2.825492 8.135288 3.583616 2.872236 5.315726 4.795976 3.696095 4.883631 3.707146 0.000000 7.962812 2.764762 3.988395 1.487000 3.789133 8.042368 3.161887 6.283657 6.399795 4.474275 5.342465 5.702628 4.685868 7.444479 9.240629 0.000000 9.047376 2.773602 3.038801 3.252407 1.486407 9.642977 4.129660 6.411777 7.138814 4.421927 4.996265 6.770496 5.468505 7.321088 9.559473 4.454521 0.000000 5.108886 4.158005 2.578454 4.223458 4.838815 6.231169 5.329698 2.187628 3.417596 2.163985 1.094690 3.917540 3.447032 2.770213 5.588370 5.553248 4.561086 0.000000 2.823338 5.336376 4.676902 5.770274 6.875062 2.280763 5.014798 3.451156 2.150963 3.438353 3.920753 1.098894 2.203934 4.728446 3.745282 6.219175 7.668693 5.015010 0.000000 4.991653 2.960183 2.747751 3.845648 4.456145 4.831585 2.509846 3.972264 3.432082 2.186580 3.459967 2.188044 1.094822 5.491267 5.695705 4.429841 5.462998 4.344044 2.565921 0.000000 4.316988 6.441653 4.933283 6.210376 7.273831 5.850896 7.467251 2.173302 3.455460 4.072434 2.674991 4.634364 4.898244 1.102765 4.799326 7.320610 6.932095 2.463198 5.568971 5.970908 0.000000 3.543776 7.070992 5.441678 7.204117 7.949560 5.140231 7.859441 2.181336 3.065196 4.388143 3.138532 4.353863 4.906347 1.107420 3.368123 8.327805 7.787772 3.298831 5.145370 5.979543 1.778677 0.000000 2.882040 7.177673 5.776078 6.950128 8.296002 4.496775 7.911303 2.185792 2.795326 4.585512 3.398788 4.165237 4.920979 1.105232 3.616684 7.844515 8.211462 3.718770 4.841727 5.999314 1.784866 1.783646 0.000000 2.464720 9.028466 7.729285 9.424046 10.279804 3.044314 9.100777 4.602117 3.838743 6.379526 5.863522 4.603232 5.865587 4.574677 1.099713 10.176341 10.653547 6.646328 4.467533 6.623133 5.655050 4.203381 4.296925 0.000000 2.470722 7.557093 6.283518 8.185720 8.744587 2.893939 7.558970 3.762371 2.909893 5.014279 4.751459 3.351665 4.436938 4.235011 1.099051 9.007544 9.215266 5.615280 3.311698 5.116782 5.300483 3.904520 4.355348 1.816279 0.000000 2.522811 8.033619 6.542585 8.442736 9.115600 3.774231 8.371827 3.329752 3.073496 5.279093 4.526578 4.122893 5.138062 3.113727 1.100333 9.395039 9.304107 5.146207 4.429196 6.050062 4.142039 2.517316 3.158521 1.820862 1.825054 0.000000 7.908500 3.634639 4.557760 2.058719 4.659979 8.062966 4.159134 6.300860 6.470934 4.852037 5.487324 5.944309 5.112948 7.318393 9.332492 1.099784 5.088549 5.651882 6.468603 5.033478 7.128978 8.284677 7.603240 10.231132 9.224532 9.466922 0.000000 9.036216 3.168561 4.622122 2.137501 3.750843 9.094387 3.497761 7.272460 7.432597 5.331690 6.238851 6.696964 5.593822 8.423802 10.259773 1.103826 4.408820 6.354223 7.203039 5.233479 8.243127 9.279569 8.872996 11.212044 9.982632 10.395783 1.809968 0.000000 7.604272 2.891176 4.145778 2.142726 4.182038 7.470161 2.736999 6.263822 6.135698 4.432206 5.454465 5.256036 4.304271 7.540983 8.898689 1.103429 5.106342 5.866915 5.605949 3.873565 7.577344 8.399763 7.887157 9.788892 8.597911 9.175299 1.812338 1.808747 0.000000 9.126680 3.018240 3.389193 2.860244 2.140710 9.760098 4.466812 6.478013 7.257925 4.646058 5.097668 6.964885 5.725283 7.307523 9.822346 3.974712 1.104135 4.600713 7.875867 5.787965 6.820674 7.895236 8.115843 10.904068 9.578303 9.565175 4.433107 3.900594 4.808757 0.000000 8.478728 3.066676 2.674869 3.663394 2.133534 9.207125 4.478290 5.741778 6.583165 3.964315 4.335324 6.368508 5.152603 6.551614 8.842611 5.040729 1.102373 3.793021 7.334543 5.320566 6.150492 6.920578 7.507283 9.941906 8.527188 8.499973 5.596664 5.193814 5.629980 1.813832 0.000000 10.078940 3.645321 4.030482 4.207029 2.052816 10.656376 4.806856 7.437858 8.165401 5.436101 6.021212 7.765333 6.437607 8.318349 10.504315 5.261208 1.099673 5.551113 8.639065 6.350927 7.907840 8.722493 9.240148 11.601277 10.115602 10.227947 5.939256 5.026780 5.912127 1.811187 1.812215 0.000000 0.8002299 0.1639462 0.1526719 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8420 LenP2D= 25968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1503.53174152617 -1502.99983699385 0.531904532316 -1503.78697152916 -0.787134535310 -1504.05572282742 -0.268751298252 -1504.19920423866 -0.143481411241 -1504.20882730738 -0.009623068725 -1504.21621534455 -0.007388037163 -1504.21693569902 -0.000720354473 -1504.21699822310 -0.000062524080 -1504.21700685930 -0.000008636197 -1504.21700789201 -0.000001032708 -1504.21699401898 0.000013873026 -1504.21699414125 -0.000000122266 -1504.21699413515 0.000000006100 -1504.21699439269 -0.000000257548 -1504.21699440675 -0.000000014059 -1504.21699440781 -0.000000001055 -1504.21699440780 0.000000000003 -1504.21699440782 -0.000000000020 -1504.21699440785 -0.000000000024 -1504.21699441 20 1.500771042628e+03 -6.644912341830e+03 2.090724450555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.70814587e-01 -1.68962617e+00 -7.02111265e-01 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 16 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025691447 -0.120543213 -0.014017417 0.010873900 0.000803743 0.012107719 -0.007807859 -0.050693318 -0.016033287 -0.024816006 0.002109090 -0.048642855 0.030992202 -0.012098717 0.023297000 -0.003677787 0.130069691 -0.031916075 -0.004131770 0.043461334 0.066691992 -0.004296198 -0.014301431 -0.003096031 0.025575112 0.003704272 0.013033949 -0.016907457 0.008507067 -0.001180890 0.010554638 -0.006392358 0.000379390 0.000632672 0.006624847 0.000788437 -0.008040914 0.016558494 -0.000648263 -0.003171544 -0.007955001 -0.002646343 -0.004789824 -0.001601385 0.032422942 0.017751204 0.023470258 -0.005970608 0.009522197 -0.021178468 -0.019967337 0.001214621 -0.004489597 -0.000348665 -0.005988671 0.005093949 -0.002095698 0.006358826 0.002620912 0.001802730 0.003145284 -0.003409778 0.000689238 -0.008225126 -0.002088129 0.002735442 -0.007369697 0.000638332 -0.003301582 -0.005169803 0.001726340 -0.002473833 0.003733790 0.003902529 0.003338015 0.000920371 -0.005734804 0.003136290 -0.003099508 0.000305543 -0.004727691 0.009743708 -0.001476717 0.000783899 0.002466519 0.006804233 0.005335155 -0.000171615 0.002578611 -0.009697638 -0.004707916 -0.006476431 -0.003503424 0.004578101 -0.000539901 0.003725439 0.130069691 0.023561074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1504.28417019451 -1504.28419034726 -0.000020152744 -1504.28419006727 0.000000279983 -1504.28419054427 -0.000000476996 -1504.28419056327 -0.000000019002 -1504.28419057750 -0.000000014224 -1504.28419057902 -0.000000001524 -1504.28419057913 -0.000000000107 -1504.28419057912 0.000000000003 -1504.28419057915 -0.000000000022 -1504.28419058 10 1.498538514208e+03 -6.533230702010e+03 2.036864171629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.191844 -76.535506 -18.820038 -18.811500 -18.810598 -18.767011 -18.724929 -9.987984 -9.963409 -9.962562 -9.946082 -9.940869 -9.929782 -9.924057 -9.921300 -9.920780 -9.915599 -7.788382 -6.504208 -5.808742 -5.807412 -5.800976 -4.720781 -4.720366 -4.719974 -1.006354 -0.960354 -0.948193 -0.899980 -0.878469 -0.801400 -0.725560 -0.712636 -0.688212 -0.666281 -0.646935 -0.645241 -0.605210 -0.574158 -0.561017 -0.523120 -0.486704 -0.478314 -0.456879 -0.446460 -0.427227 -0.415808 -0.415364 -0.407593 -0.406483 -0.402841 -0.402047 -0.394761 -0.387483 -0.384213 -0.375975 -0.372399 -0.362264 -0.340690 -0.339600 -0.325968 -0.317945 -0.312111 -0.307934 -0.299283 -0.277803 -0.267446 -0.259235 -0.257366 -0.240128 -0.226981 -0.201948 -0.182787 -0.081246 -0.056841 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74117 1.22714 0.98061 1.00382 1.12715 0.81929 1.79560 1.79318 1.80167 0.21069 0.20998 0.20991 0.66966 0.64776 0.74474 0.46848 0.26114 0.63976 0.74228 1.22727 0.95456 1.02645 1.05209 0.22323 1.82794 1.83074 1.82913 0.16600 0.16452 0.16558 0.53362 0.57582 0.54970 0.33023 0.15617 0.24687 1.13236 0.85938 0.93405 0.95561 0.97406 1.15689 1.29231 0.27141 0.46116 0.52303 1.13246 0.85935 0.94167 0.94794 1.28192 1.10028 1.00944 0.51376 0.36499 0.35346 1.13245 0.85935 0.94239 0.95047 1.14906 1.02366 1.22542 0.44266 0.28534 0.48172 1.13286 0.85898 0.97489 1.02537 1.22377 0.80959 1.21964 0.52963 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0.50488 0.22326 0.50213 0.20741 0.50568 0.24945 0.51111 0.24408 0.51251 0.25198 0.50856 0.23555 0.51082 0.24939 0.51053 0.23784 0.51084 0.24475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H 0.648249 1.397799 -0.560275 -0.505273 -0.492507 -0.618251 -0.594013 0.523007 -0.407619 0.401155 -0.541317 -0.169747 -0.366688 -0.818532 -0.800845 -0.482872 -0.478516 0.261062 0.311836 0.297310 0.240730 0.238203 0.237866 0.271856 0.290457 0.244869 0.244813 0.235510 0.255896 0.239791 0.251634 0.244413 0.00000 3.00513223e-01 -2.40633223e+00 -1.27639653e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7638 -6.1163 -3.2443 6.9655 -108.3185 -117.9708 -116.3747 13.1950 -14.2167 -5.2222 5.9028 -3.7495 -2.1534 13.1950 -14.2167 -5.2222 24.2756 -102.9264 -36.0971 67.0530 -134.5161 -50.6625 -8.0699 -13.3342 -28.9120 -22.9993 -6834.7366 -1299.3737 -640.6479 289.3332 -185.9937 198.5878 -56.5669 44.2246 -52.6668 -1503.9924 -1310.2448 -309.9226 -126.8048 -0.7592 56.3736 0 -1504.2841906 5.165E-9 2.579E-5 4.388613,-2.7876448,-1.6009682,9.8101691,-10.5697722,-3.8825507 C01 [X(C10H15O5P1S1)] 0.3005132 -2.4063322 -1.2763965 @ -0.000045471 0.000014775 -0.000056548 0.000016630 0.000089965 0.000093534 0.000030673 0.000021790 -0.000007037 0.000052904 -0.000009374 -0.000002766 -0.000027267 0.000010701 -0.000021457 -0.000003094 0.000021718 0.000015703 -0.000036141 -0.000104491 -0.000068030 -0.000020094 -0.000006410 -0.000001849 0.000078239 -0.000020178 0.000023370 -0.000028701 0.000024923 0.000010473 0.000024816 -0.000002682 0.000002761 -0.000033661 -0.000011602 -0.000008159 0.000009170 0.000008925 0.000002280 0.000007547 -0.000005119 -0.000002837 -0.000010833 -0.000042947 0.000049754 -0.000021989 -0.000001485 -0.000002052 0.000014186 -0.000006614 -0.000027597 -0.000002382 -0.000001185 -0.000004649 0.000003814 -0.000000646 0.000004233 0.000000028 -0.000006842 0.000008091 0.000002534 -0.000002811 0.000002536 -0.000003040 0.000001933 0.000000568 -0.000002609 -0.000000299 -0.000004611 -0.000000816 0.000002127 -0.000000958 0.000001423 -0.000001691 -0.000000265 0.000000493 -0.000004313 0.000001169 -0.000007951 0.000012973 -0.000003639 0.000003344 0.000000298 -0.000004289 -0.000001879 0.000005300 0.000007900 -0.000001831 0.000008282 -0.000004016 0.000000483 0.000001420 -0.000001051 0.000001476 0.000003559 -0.000000564 263.14276099999984 AuxInfo=1/0/N:14,16,17,15,13,12,11,8,10,9,7,6,4,5,3,2,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.3/rA:32S3P4OOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s2;;s1s8;s3;s8s10;s9;s10s12;s8;s1;s4;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000023047 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H15O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.14276099999984 0 1 AuxInfo=1/0/N:14,16,17,15,13,12,11,8,10,9,7,6,4,5,3,2,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.3/rA:32S3P4OOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s2;;s1s8;s3;s8s10;s9;s10s12;s8;s1;s4;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31474.inp" -scrdir="/scratch/" chk=000023047-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 000023047 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 32 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000037 0.107279 0.021266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.545329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.5438622091 216 492 216 73 73 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.14276099999984 AuxInfo=1/0/N:14,16,17,15,13,12,11,8,10,9,7,6,4,5,3,2,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.3/rA:32S3P4OOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s2;;s1s8;s3;s8s10;s9;s10s12;s8;s1;s4;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.235271 0.000000 6.101643 1.740049 0.000000 7.336743 1.730719 2.645603 0.000000 8.650180 1.705424 2.614825 2.764058 0.000000 1.675460 7.463648 6.629442 7.652735 9.002124 0.000000 7.383060 1.582476 2.872658 2.808706 2.756422 7.258212 0.000000 2.925397 5.167583 3.715618 5.261193 6.308799 4.159747 5.849061 0.000000 1.916541 5.393232 4.187589 5.600898 6.752135 2.820967 5.694094 1.415673 0.000000 4.678878 2.782523 1.423744 3.329968 3.996770 5.250649 3.485362 2.454147 2.766708 0.000000 4.214903 3.949812 2.399177 4.139440 4.949505 5.209484 4.855827 1.416996 2.410479 1.410530 0.000000 2.805736 4.631341 3.746921 5.045690 6.111740 2.907143 4.606596 2.481042 1.403003 2.420554 2.823484 0.000000 4.147147 3.256452 2.484788 3.901658 4.721164 4.295014 3.297283 2.877526 2.431304 1.413211 2.469719 1.410628 0.000000 3.276630 6.468086 4.945847 6.396353 7.458989 4.843943 7.292622 1.519092 2.577733 3.847335 2.549868 3.880525 4.396581 0.000000 1.930452 7.991566 6.650597 8.420161 9.207433 2.825492 8.135287 3.583616 2.872236 5.315725 4.795975 3.696096 4.883630 3.707146 0.000000 7.962812 2.764762 3.988395 1.486999 3.789133 8.042369 3.161887 6.283656 6.399796 4.474275 5.342465 5.702628 4.685868 7.444479 9.240629 0.000000 9.047376 2.773602 3.038802 3.252407 1.486407 9.642978 4.129660 6.411778 7.138815 4.421928 4.996266 6.770496 5.468506 7.321088 9.559474 4.454521 0.000000 5.108886 4.158005 2.578454 4.223458 4.838815 6.231169 5.329698 2.187628 3.417596 2.163985 1.094690 3.917540 3.447031 2.770212 5.588370 5.553247 4.561087 0.000000 2.823338 5.336375 4.676902 5.770274 6.875062 2.280763 5.014797 3.451156 2.150963 3.438352 3.920753 1.098895 2.203934 4.728446 3.745282 6.219174 7.668693 5.015010 0.000000 4.991653 2.960183 2.747751 3.845649 4.456145 4.831585 2.509846 3.972263 3.432082 2.186580 3.459967 2.188043 1.094822 5.491267 5.695704 4.429841 5.462999 4.344044 2.565921 0.000000 4.316989 6.441652 4.933283 6.210376 7.273830 5.850897 7.467251 2.173303 3.455460 4.072434 2.674991 4.634364 4.898243 1.102765 4.799326 7.320610 6.932095 2.463198 5.568971 5.970908 0.000000 3.543777 7.070992 5.441678 7.204117 7.949560 5.140232 7.859441 2.181336 3.065197 4.388143 3.138531 4.353863 4.906347 1.107420 3.368123 8.327804 7.787773 3.298831 5.145371 5.979543 1.778677 0.000000 2.882040 7.177673 5.776078 6.950129 8.296002 4.496775 7.911303 2.185793 2.795326 4.585512 3.398788 4.165237 4.920979 1.105233 3.616684 7.844516 8.211463 3.718770 4.841728 5.999314 1.784866 1.783645 0.000000 2.464720 9.028465 7.729284 9.424046 10.279803 3.044314 9.100776 4.602116 3.838742 6.379526 5.863521 4.603232 5.865586 4.574677 1.099713 10.176341 10.653546 6.646327 4.467533 6.623132 5.655049 4.203380 4.296925 0.000000 2.470722 7.557094 6.283518 8.185720 8.744587 2.893940 7.558970 3.762371 2.909892 5.014279 4.751458 3.351665 4.436938 4.235011 1.099051 9.007544 9.215267 5.615280 3.311699 5.116782 5.300483 3.904521 4.355348 1.816279 0.000000 2.522811 8.033619 6.542585 8.442736 9.115599 3.774232 8.371827 3.329752 3.073495 5.279093 4.526577 4.122893 5.138062 3.113726 1.100334 9.395039 9.304107 5.146206 4.429197 6.050061 4.142039 2.517315 3.158520 1.820861 1.825054 0.000000 7.908500 3.634639 4.557761 2.058719 4.659980 8.062966 4.159134 6.300860 6.470935 4.852037 5.487325 5.944309 5.112949 7.318393 9.332492 1.099784 5.088550 5.651881 6.468602 5.033479 7.128978 8.284677 7.603241 10.231132 9.224532 9.466922 0.000000 9.036216 3.168561 4.622121 2.137500 3.750843 9.094386 3.497760 7.272459 7.432597 5.331690 6.238851 6.696963 5.593822 8.423801 10.259772 1.103825 4.408820 6.354222 7.203038 5.233479 8.243127 9.279569 8.872997 11.212043 9.982631 10.395783 1.809967 0.000000 7.604272 2.891176 4.145778 2.142725 4.182038 7.470161 2.736999 6.263821 6.135698 4.432206 5.454465 5.256035 4.304272 7.540983 8.898689 1.103429 5.106343 5.866914 5.605948 3.873565 7.577343 8.399763 7.887158 9.788892 8.597912 9.175299 1.812338 1.808746 0.000000 9.126679 3.018240 3.389193 2.860244 2.140710 9.760098 4.466812 6.478013 7.257926 4.646058 5.097668 6.964884 5.725283 7.307522 9.822345 3.974712 1.104135 4.600712 7.875867 5.787965 6.820673 7.895236 8.115843 10.904067 9.578303 9.565174 4.433108 3.900595 4.808756 0.000000 8.478728 3.066677 2.674870 3.663395 2.133534 9.207126 4.478290 5.741778 6.583166 3.964315 4.335324 6.368508 5.152603 6.551613 8.842611 5.040729 1.102373 3.793021 7.334543 5.320566 6.150491 6.920578 7.507283 9.941905 8.527188 8.499972 5.596664 5.193815 5.629980 1.813831 0.000000 10.078939 3.645321 4.030482 4.207028 2.052815 10.656375 4.806855 7.437858 8.165401 5.436101 6.021212 7.765332 6.437607 8.318348 10.504315 5.261207 1.099672 5.551113 8.639064 6.350927 7.907839 8.722493 9.240148 11.601276 10.115602 10.227947 5.939256 5.026780 5.912126 1.811187 1.812215 0.000000 C10H15O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.14276099999984 AuxInfo=1/0/N:14,16,17,15,13,12,11,8,10,9,7,6,4,5,3,2,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.3/rA:32S3P4OOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s2;;s1s8;s3;s8s10;s9;s10s12;s8;s1;s4;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8002299 0.1639462 0.1526719 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= 9870 NPrTT= 48605 LenC2= 8420 LenP2D= 25968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1503.55999969401 -1502.13742067141 1.422579022594 -1503.39869325196 -1.261272580546 -1501.29621802649 2.102475225466 -1504.23179728650 -2.935579260008 -1504.25362296238 -0.021825675877 -1504.27934437872 -0.025721416338 -1504.27979959882 -0.000455220100 -1504.28297839734 -0.003178798525 -1504.28373399246 -0.000755595117 -1504.28420865292 -0.000474660458 -1504.28424959829 -0.000040945371 -1504.28425541701 -0.000005818726 -1504.28418503135 0.000070385665 -1504.28418480422 0.000000227124 -1504.28418534116 -0.000000536937 -1504.28418538955 -0.000000048386 -1504.28418544558 -0.000000056033 -1504.28418545075 -0.000000005172 -1504.28418545087 -0.000000000115 -1504.28418545088 -0.000000000011 -1504.28418545089 -0.000000000013 -1504.28418545 22 1.498538585978e+03 -6.533230833323e+03 2.036864199685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753392. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 3.53D+02 8.48D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 2.14D+02 3.93D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 8.60D-01 1.54D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 4.11D-04 1.80D-03. 72 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 5.42D-08 2.03D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 4.03D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 1.38D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.644 4.257 168.181 -0.317 7.530 118.989 358.325 18.230 378.072 -16.354 38.187 214.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1923.200S 2017-04-28T06:18:12.000+02:00 -88.19184 -76.53551 -18.82005 -18.81150 -18.81060 -18.76699 -18.72493 -9.98799 -9.96341 -9.96257 -9.94609 -9.94087 -9.92978 -9.92406 -9.92130 -9.92078 -9.91560 -7.78838 -6.50421 -5.80874 -5.80741 -5.80097 -4.72078 -4.72037 -4.71997 -1.00636 -0.96036 -0.94819 -0.89997 -0.87847 -0.80140 -0.72556 -0.71264 -0.68821 -0.66628 -0.64693 -0.64524 -0.60521 -0.57416 -0.56102 -0.52312 -0.48670 -0.47831 -0.45688 -0.44646 -0.42723 -0.41581 -0.41536 -0.40759 -0.40648 -0.40284 -0.40205 -0.39476 -0.38748 -0.38421 -0.37597 -0.37240 -0.36226 -0.34069 -0.33960 -0.32597 -0.31795 -0.31211 -0.30793 -0.29929 -0.27780 -0.26744 -0.25923 -0.25736 -0.24013 -0.22698 -0.20195 -0.18279 -0.08125 -0.05684 -0.05562 -0.02128 -0.01449 -0.00957 -0.00267 0.00737 0.03652 0.06797 0.07082 0.07843 0.08605 0.09771 0.10237 0.11043 0.12079 0.12707 0.13519 0.13738 0.14789 0.15548 0.15879 0.16406 0.16623 0.16666 0.16953 0.17758 0.19192 0.20893 0.21516 0.21830 0.22443 0.23286 0.23696 0.24256 0.24817 0.25397 0.25814 0.27085 0.28718 0.29522 0.30029 0.31566 0.32323 0.34150 0.34319 0.35426 0.35779 0.36877 0.37424 0.38267 0.39503 0.40632 0.42082 0.42476 0.42719 0.43928 0.46486 0.47938 0.49345 0.50073 0.50521 0.51861 0.55401 0.58098 0.59740 0.60374 0.60900 0.62510 0.63168 0.63523 0.67164 0.68733 0.69435 0.71456 0.71876 0.74482 0.76255 0.78035 0.79267 0.80460 0.81987 0.82652 0.85028 0.86142 0.86999 0.89085 0.90290 0.91052 0.93755 0.94956 0.95619 0.97975 1.00302 1.01654 1.03416 1.04154 1.04942 1.06113 1.06498 1.07659 1.07918 1.08820 1.09007 1.11989 1.13719 1.14362 1.16382 1.25971 1.27589 1.30186 1.40668 1.47569 1.51974 1.56709 1.60537 1.76414 4.61266 4.65037 4.72596 5.08059 5.11836 5.14679 6.19419 7.46700 22.26869 22.47376 22.48975 22.51058 22.53221 22.56913 22.61004 22.65488 22.68968 22.77984 41.41908 41.45696 41.46517 41.48018 41.55206 166.54807 191.72192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H 0.648369 1.397654 -0.560225 -0.505215 -0.492449 -0.618280 -0.594040 0.522981 -0.407635 0.401169 -0.541251 -0.169780 -0.366768 -0.818474 -0.800880 -0.482874 -0.478487 0.261073 0.311817 0.297318 0.240721 0.238189 0.237842 0.271856 0.290457 0.244865 0.244824 0.235519 0.255879 0.239790 0.251622 0.244411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P O O O O O C C C C C C C C C C 0.648369 1.397654 -0.560225 -0.505215 -0.492449 -0.618280 -0.594040 0.522981 -0.407635 0.401169 -0.280178 0.142037 -0.069449 -0.101722 0.006298 0.253348 0.257336 0.00000 4.37891495e-01 2.47055594e+00 1.10168392e+00 2.34644428e+02 4.25702058e+00 1.68181393e+02 -3.17381342e-01 7.53008981e+00 1.18988532e+02 -11.5636 -2.8621 -0.0020 -0.0013 -0.0008 4.4958 11.4049 28.0895 55.5681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 11.0517 27.8812 55.5350 59.1235 66.2860 67.5602 73.9662 91.6038 106.0902 110.3045 136.0553 144.8764 157.1698 175.9995 191.1676 209.1008 210.7272 228.8547 247.3565 273.4391 304.1062 333.1589 346.1036 371.4982 407.5708 410.2150 456.9462 470.7804 531.3567 541.0995 562.2519 592.5829 597.5766 683.6814 698.5265 724.3903 754.9416 788.6945 858.9755 886.8894 925.2208 951.0768 957.2924 959.8796 966.5063 991.6018 999.2236 1003.4245 1043.2985 1062.8449 1112.4555 1113.6540 1130.0025 1130.7073 1135.1412 1150.1643 1220.2075 1260.4793 1300.9084 1377.8989 1398.6887 1406.2631 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