Gaussian 09 GINC-KIMIK2026 CBGUSER 000090551 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.03436099999993 0 1 AuxInfo=1/0/N:13,12,9,8,11,10,7,4,5,6,3,2,1/E:(8,9)/CRV:1.3,5.3,6.3,7.1,10.1,13.4/rA:24P4OOOOO1O1CCC3C3CC3HHHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;s3s7;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25635.inp" -scrdir="/scratch/" chk=000090551.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 000090551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 3 4 5 7 8 8 8 9 9 10 11 11 12 12 12 13 13 2 4 5 6 8 9 10 23 24 10 9 14 15 16 17 11 12 13 18 19 20 21 22 1.6165 1.6171 1.6171 1.5008 1.4224 1.4316 1.361 0.9809 0.9809 1.2229 1.5166 1.0938 1.0944 1.0954 1.0961 1.4896 1.498 1.3411 1.095 1.095 1.0954 1.0855 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 9 1 1 2 2 2 9 9 14 3 3 3 8 8 16 3 3 7 10 10 12 11 11 11 18 18 19 11 11 21 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 4 5 6 5 6 6 8 10 23 24 9 14 15 14 15 15 8 16 17 16 17 17 7 11 11 12 13 13 18 19 20 19 20 20 21 22 22 103.7839 102.7387 115.073 103.2974 115.3166 114.9778 118.3161 115.6874 118.9296 118.9339 109.0391 109.756 108.7627 110.035 109.7946 109.4326 109.0422 109.61 108.5739 109.9723 109.7954 109.822 125.8807 109.5625 124.5567 120.3164 117.313 122.3705 110.5697 110.5732 111.9243 108.7145 107.4643 107.4578 120.8222 122.6835 116.4943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 2 4 6 1 1 1 10 10 10 9 9 2 2 2 14 14 14 15 15 15 3 3 7 7 10 10 10 13 13 13 10 10 12 12 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 2 2 2 4 4 4 5 5 5 8 8 8 9 9 9 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 8 8 23 23 23 24 24 24 9 14 15 8 16 17 7 11 3 16 17 3 16 17 3 16 17 12 13 12 13 18 19 20 18 19 20 21 22 21 22 53.0657 -54.2877 179.9989 175.7628 -77.3027 48.9824 -173.8185 78.4575 -48.0433 -179.9986 -59.3996 60.2933 179.9978 -59.5673 60.3983 0.0048 -179.9428 -60.8772 178.9108 57.9624 178.6951 58.4831 -62.4653 58.19 -62.022 177.0297 -0.0459 179.9512 -179.9943 0.0028 -60.2673 60.1904 179.9586 119.7357 -119.8066 -0.0384 -179.9967 0.0032 0.0004 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4846 LenP2D= 15776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.64D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00142 0.00303 0.00461 0.00671 0.00795 0.00858 0.01458 0.01655 0.02273 0.02856 0.03465 0.04905 0.05430 0.05666 0.06014 0.06356 0.07232 0.07325 0.10536 0.11004 0.11488 0.12140 0.13001 0.13578 0.13604 0.14539 0.15554 0.15858 0.15987 0.16007 0.16050 0.16164 0.16829 0.19469 0.21826 0.23001 0.24489 0.24675 0.25015 0.25049 0.25718 0.26562 0.30513 0.32267 0.32627 0.32980 0.34154 0.34223 0.34246 0.34256 0.34330 0.34523 0.34905 0.35346 0.35505 0.38129 0.41777 0.46913 0.47890 0.50965 0.51286 0.51635 0.57395 0.66035 0.93613 RFO step: Lambda=-1.67125788D-08. 1 2 0.00110545 0.00000058 0.00000037 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.21805 3.24216 3.28206 2.98383 2.82004 2.80355 2.65406 1.86983 1.87332 2.37317 2.86120 2.08683 2.08850 2.09047 2.08610 2.83404 2.86210 2.57348 2.08786 2.08769 2.08443 2.06964 2.07015 1.73494 1.86506 1.99453 1.71401 2.10042 2.01309 2.09980 2.01239 2.02477 1.99045 1.86091 1.88826 1.92110 1.93176 1.94332 1.91701 1.87972 1.90723 1.90884 1.93179 1.94320 1.89279 2.13160 1.93840 2.21318 2.07513 2.04308 2.16496 1.93793 1.93437 1.93222 1.86002 1.89819 1.89913 2.11840 2.10365 2.06113 0.81400 -0.95954 3.07472 -2.99764 -1.10016 1.09615 -1.67418 2.82028 0.56397 2.87891 -1.32591 0.76888 -3.05519 -0.95571 1.11382 0.02763 -3.11572 -1.31234 2.88694 0.78021 2.92103 0.83712 -1.26961 0.78342 -1.30049 2.87598 0.02976 -3.11730 -3.11370 0.02243 -1.03968 1.02411 3.13321 2.10779 -2.11161 -0.00251 -3.13766 0.00130 -0.00184 3.13712 0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00004 -0.00013 -0.00009 0.00009 -0.00022 0.00006 0.00009 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00013 0.00005 -0.00016 -0.00009 0.00008 -0.00004 -0.00002 0.00002 0.00003 0.00009 0.00009 -0.00004 -0.00008 -0.00008 0.00002 0.00003 -0.00008 0.00005 -0.00005 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00105 -0.00113 -0.00115 -0.00004 0.00003 -0.00014 -0.00063 -0.00069 -0.00047 0.00052 0.00054 0.00055 0.00071 0.00079 0.00080 0.00014 0.00009 0.00002 -0.00006 -0.00010 -0.00009 -0.00016 -0.00020 0.00010 0.00002 -0.00002 0.00049 0.00048 0.00044 0.00044 -0.00004 -0.00007 -0.00007 -0.00003 -0.00006 -0.00007 0.00004 -0.00004 0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00009 0.00002 -0.00008 0.00004 -0.00001 0.00008 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00004 0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00042 -0.00050 -0.00040 -0.00022 -0.00022 -0.00025 0.00010 0.00012 0.00008 0.00002 0.00000 0.00001 -0.00021 -0.00028 -0.00027 -0.00005 -0.00003 -0.00001 0.00006 0.00004 0.00002 0.00008 0.00006 0.00001 0.00008 0.00006 0.00001 0.00005 0.00004 0.00008 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00009 0.00005 -0.00005 0.00009 0.00003 -0.00011 -0.00009 0.00007 -0.00018 0.00005 0.00010 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00017 0.00014 -0.00014 -0.00017 0.00012 -0.00005 0.00006 0.00002 0.00001 0.00008 0.00011 -0.00005 -0.00007 -0.00007 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00004 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00147 -0.00163 -0.00155 -0.00026 -0.00019 -0.00039 -0.00052 -0.00057 -0.00040 0.00054 0.00053 0.00056 0.00050 0.00051 0.00053 0.00009 0.00006 0.00001 0.00000 -0.00006 -0.00007 -0.00008 -0.00014 0.00011 0.00010 0.00004 0.00050 0.00053 0.00048 0.00051 -0.00003 -0.00006 -0.00006 -0.00006 -0.00009 -0.00010 -0.00005 0.00001 -0.00002 0.00004 3.21808 3.24205 3.28197 2.98390 2.81986 2.80360 2.65416 1.86981 1.87331 2.37315 2.86120 2.08683 2.08852 2.09046 2.08611 2.83401 2.86210 2.57349 2.08785 2.08769 2.08443 2.06964 2.07015 1.73493 1.86509 1.99470 1.71415 2.10028 2.01292 2.09992 2.01234 2.02483 1.99047 1.86092 1.88835 1.92121 1.93171 1.94325 1.91694 1.87973 1.90723 1.90878 1.93180 1.94320 1.89284 2.13164 1.93834 2.21321 2.07513 2.04308 2.16496 1.93794 1.93437 1.93221 1.85999 1.89822 1.89913 2.11839 2.10365 2.06114 0.81253 -0.96117 3.07317 -2.99790 -1.10035 1.09576 -1.67470 2.81971 0.56357 2.87945 -1.32538 0.76944 -3.05469 -0.95520 1.11435 0.02772 -3.11566 -1.31233 2.88694 0.78015 2.92096 0.83704 -1.26974 0.78353 -1.30038 2.87602 0.03026 -3.11676 -3.11322 0.02294 -1.03970 1.02405 3.13315 2.10773 -2.11170 -0.00261 -3.13771 0.00131 -0.00186 3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.003381 0.001105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.921743e-08 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 1 1 1 1 2 3 3 4 5 7 8 8 8 9 9 10 11 11 12 12 12 13 13 2 4 5 6 8 9 10 23 24 10 9 14 15 16 17 11 12 13 18 19 20 21 22 1.7029 1.7157 1.7368 1.579 1.4923 1.4836 1.4045 0.9895 0.9913 1.2558 1.5141 1.1043 1.1052 1.1062 1.1039 1.4997 1.5146 1.3618 1.1048 1.1048 1.103 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 9 1 1 2 2 2 9 9 14 3 3 3 8 8 16 3 3 7 10 10 12 11 11 11 18 18 19 11 11 21 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 4 5 6 5 6 6 8 10 23 24 9 14 15 14 15 15 8 16 17 16 17 17 7 11 11 12 13 13 18 19 20 19 20 20 21 22 22 99.4045 106.8598 114.2782 98.2056 120.3451 115.3418 120.3096 115.3014 116.0108 114.0442 106.6223 108.1895 110.0711 110.6815 111.3439 109.8368 107.7001 109.2763 109.3683 110.6835 111.3373 108.4491 122.1316 111.0623 126.8061 118.8962 117.0599 124.0431 111.0353 110.831 110.708 106.5711 108.7581 108.8122 121.3756 120.53 118.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 2 5 6 2 4 6 1 1 1 10 10 10 9 9 2 2 2 14 14 14 15 15 15 3 3 7 7 10 10 10 13 13 13 10 10 12 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 4 4 4 5 5 5 8 8 8 9 9 9 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 8 8 8 23 23 23 24 24 24 9 14 15 8 16 17 7 11 3 16 17 3 16 17 3 16 17 12 13 12 13 18 19 20 18 19 20 21 22 21 46.6388 -54.9779 176.1687 -171.7524 -63.0346 62.8047 -95.9233 161.5902 32.313 164.9495 -75.9689 44.0538 -175.0492 -54.7582 63.8169 1.5832 -178.5179 -75.1915 165.4092 44.703 167.3625 47.9632 -72.743 44.8869 -74.5123 164.7814 1.705 -178.608 -178.4019 1.2851 -59.5691 58.6771 179.5198 120.7673 -120.9864 -0.1437 -179.7746 0.0744 -0.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.03436099999993 AuxInfo=1/0/N:13,12,9,8,11,10,7,4,5,6,3,2,1/E:(8,9)/CRV:1.3,5.3,6.3,7.1,10.1,13.4/rA:24P4OOOOO1O1CCC3C3CC3HHHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;s3s7;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616544 0.000000 4.317477 2.803494 0.000000 1.617107 2.544393 5.184893 0.000000 1.617126 2.526100 4.545565 2.536354 0.000000 1.500784 2.630928 5.189461 2.634956 2.630038 0.000000 6.379916 4.773136 2.301867 7.000333 6.778857 7.198507 0.000000 2.611126 1.422445 2.401354 2.972383 2.959938 3.922916 4.206507 0.000000 3.919788 2.393934 1.431645 4.358507 4.338864 5.017490 2.714818 1.516607 0.000000 5.621754 4.068125 1.360970 6.462558 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74216 1.22747 0.95173 1.02970 1.03364 0.08847 1.83142 1.83229 1.83229 0.16504 0.16483 0.16498 0.57994 0.59068 0.58916 0.31817 0.22338 0.21649 1.13224 0.85950 0.92794 0.94732 1.08369 1.19100 1.20604 0.33382 0.38550 0.43046 1.13231 0.85931 0.94862 0.88108 1.03738 1.16591 1.25510 0.16890 0.32990 0.45052 1.13215 0.85970 0.92092 0.93445 1.03151 1.16344 1.32110 0.29592 0.46819 0.56678 1.13215 0.85969 0.92133 0.93554 1.15838 1.24696 1.11003 0.45229 0.48428 0.39477 1.13259 0.85911 0.96182 0.97908 1.16615 1.10723 1.10557 0.46726 0.40925 0.40187 1.13247 0.85921 0.97370 0.83872 1.24655 1.12572 1.03090 0.40583 0.25250 0.36403 1.17430 0.81416 0.74571 0.61637 0.91012 0.85894 0.86464 0.08252 0.09072 0.11289 1.17430 0.81415 0.74740 0.59655 0.83801 0.80072 0.99239 0.03001 0.07182 0.19832 1.17452 0.81391 0.80739 0.20595 0.81533 0.92550 0.75370 0.10682 0.07114 0.15928 1.17442 0.81400 0.76558 0.33889 0.93116 0.87633 0.78068 -0.06143 -0.13332 0.18275 1.17416 0.81428 0.72624 0.71474 0.93484 0.88193 0.93286 0.19859 0.15363 0.22584 1.17442 0.81413 0.75799 0.62905 0.93608 0.95460 0.73167 0.12628 0.28734 0.24097 0.51577 0.24611 0.51537 0.23811 0.51372 0.26050 0.51293 0.24284 0.51083 0.25469 0.50941 0.23950 0.51368 0.27017 0.51821 0.25353 0.51283 0.23007 0.46494 0.12349 0.46536 0.12416 -3.4271 -0.5162 -4.3201 5.5385 -62.7480 -85.2707 -86.9237 12.6121 12.8108 -3.6782 15.5661 -6.9566 -8.6096 12.6121 12.8108 -3.6782 -75.6251 -9.6118 -6.3577 24.2351 17.4525 -58.1228 24.2872 -9.3210 -14.6471 26.5005 -3228.8860 -728.1127 -260.8339 154.3729 261.9154 40.4787 -4.9092 30.1441 -13.0389 -869.5657 -788.4037 -164.7450 -92.5865 33.6640 -8.0424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.03436099999993 AuxInfo=1/0/N:13,12,9,8,11,10,7,4,5,6,3,2,1/E:(8,9)/CRV:1.3,5.3,6.3,7.1,10.1,13.4/rA:24P4OOOOO1O1CCC3C3CC3HHHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;s3s7;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.702919 0.000000 4.377681 2.954824 0.000000 1.715680 2.607356 5.217829 0.000000 1.736792 2.762604 4.451931 2.609710 0.000000 1.578976 2.757579 5.391025 2.859011 2.803063 0.000000 6.476451 4.859579 2.329339 7.162737 6.758172 7.372363 0.000000 2.773430 1.492302 2.420600 3.003020 3.274884 4.132126 4.204202 0.000000 4.017586 2.410830 1.483573 4.468725 4.496963 5.147180 2.720868 1.514081 0.000000 5.728610 4.247033 1.404470 6.591328 5.805493 6.621218 1.255829 3.716823 2.440190 0.000000 6.396266 5.139478 2.394911 7.469754 6.187646 7.159423 2.466360 4.804353 3.762183 1.499710 0.000000 5.859575 4.947399 2.736648 7.086433 5.353339 6.547076 3.786664 4.832378 4.216493 2.595806 1.514557 0.000000 7.730112 6.423097 3.640302 8.797532 7.544352 8.435510 2.879188 6.056977 4.875575 2.441704 1.361827 2.541214 0.000000 3.128078 2.115490 3.385445 2.755065 3.837977 4.487304 4.828240 1.104301 2.166318 4.563662 5.772974 5.904709 6.968061 0.000000 2.916110 2.140190 2.569073 3.117120 2.787947 4.411263 4.579412 1.105185 2.175305 3.903798 4.767743 4.571852 6.061501 1.808098 0.000000 4.902665 3.378896 2.123278 5.070225 5.272641 6.136236 2.607668 2.167803 1.106229 2.677708 4.081270 4.745302 5.034455 2.443914 2.623787 0.000000 4.249858 2.549485 2.122711 4.777127 5.068181 5.120910 2.751047 2.174257 1.103918 2.744445 4.106129 4.699044 5.096597 2.609771 3.087513 1.793124 0.000000 5.548421 4.769695 2.684381 6.623546 4.798802 6.431023 4.101155 4.467234 4.078311 2.891953 2.171601 1.104848 3.267257 5.512219 3.977922 4.518105 4.786932 0.000000 5.132424 4.317641 2.695336 6.517730 4.774267 5.634609 4.080574 4.522421 4.066533 2.882460 2.168964 1.104757 3.266043 5.620585 4.381810 4.817995 4.405670 1.771274 0.000000 6.774312 5.975508 3.830980 8.063234 6.151184 7.353749 4.619329 5.919647 5.313180 3.522926 2.166112 1.103035 2.668721 6.996422 5.608911 5.807722 5.763110 1.794761 1.795294 0.000000 8.419916 7.233438 4.538577 9.576572 8.098949 9.048997 3.974343 6.949975 5.862316 3.462676 2.146421 2.798266 1.095209 7.908503 6.866403 6.065097 6.109006 3.568455 3.569805 2.466581 0.000000 8.253465 6.809639 4.004647 9.211657 8.221859 8.989587 2.549810 6.342455 5.002445 2.629938 2.137834 3.533497 1.095478 7.144600 6.468612 4.997965 5.103954 4.184102 4.180330 3.760497 1.878712 0.000000 2.326273 3.530553 6.090065 0.989469 2.847346 3.197911 8.098141 3.918837 5.410417 7.480830 8.287326 7.793128 9.631247 3.654600 3.869360 5.977497 5.760767 7.266546 7.220450 8.723655 10.368269 10.092222 0.000000 2.324254 3.274321 4.644753 3.508756 0.991319 2.933453 6.961508 3.936208 4.961497 5.904985 6.059815 5.039531 7.385854 4.645833 3.454179 5.809005 5.492507 4.554151 4.385045 5.711783 7.826722 8.157949 3.703956 0.000000 1.4050923 0.2753087 0.2497517 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4836 LenP2D= 15649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.77D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1026.34105268622 -1026.19715887982 0.143893806400 -1026.62954584065 -0.432386960836 -1026.80923046926 -0.179684628603 -1026.87325764477 -0.064027175511 -1026.87751763704 -0.004259992270 -1026.87912845015 -0.001610813109 -1026.87936604430 -0.000237594157 -1026.87938607476 -0.000020030453 -1026.87945861947 -0.000072544710 -1026.87945749184 0.000001127629 -1026.87945910401 -0.000001612174 -1026.87945910069 0.000000003325 -1026.87945913235 -0.000000031665 -1026.87945913773 -0.000000005383 -1026.87945913799 -0.000000000254 -1026.87945913800 -0.000000000012 -1026.87945913801 -0.000000000008 -1026.87945914 18 1.024213849136e+03 -4.337541172442e+03 1.328235996693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34831765e+00 -2.03092613e-01 -1.69966233e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007579055 0.007319360 0.010451996 0.023026845 -0.001161152 0.020419295 -0.013721490 0.014859444 -0.009714304 -0.029269209 -0.053839090 -0.003617063 0.003919340 0.017567459 -0.059004865 -0.024663274 0.055681896 0.057308887 0.011428978 -0.047392881 0.011385250 0.023240277 -0.016498087 -0.019900504 -0.019442049 -0.012452459 0.006621582 0.012183207 0.044705773 -0.005649873 -0.004836212 0.003801011 -0.001807094 -0.002105976 0.003466685 -0.000731966 0.018908314 0.001538829 0.003554872 -0.002652043 -0.008619681 -0.000937505 -0.000149112 0.001413795 -0.008550257 0.001015739 -0.007293730 -0.002692674 0.000779741 -0.005793578 0.004500239 -0.006237037 -0.000088445 -0.004148490 -0.007305369 0.000650091 0.001035227 0.005523392 0.002716419 0.000575875 0.003754327 0.006124725 -0.000345506 0.001040697 -0.007298689 0.001746588 -0.003076012 -0.003909599 0.002970226 0.001057872 0.004501904 -0.003469936 0.059004865 0.018157864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.91697044404 -1026.91700128381 -0.000030839772 -1026.91700113001 0.000000153804 -1026.91700143211 -0.000000302104 -1026.91700151316 -0.000000081049 -1026.91700152818 -0.000000015022 -1026.91700152890 -0.000000000723 -1026.91700152898 -0.000000000075 -1026.91700152897 0.000000000010 -1026.91700152899 -0.000000000016 -1026.91700153 10 1.022807159409e+03 -4.282470627906e+03 1.301714772794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -76.543473 -18.816693 -18.816391 -18.813796 -18.813560 -18.768393 -18.762877 -10.032401 -9.978976 -9.971549 -9.937955 -9.914191 -9.901001 -6.512003 -4.728490 -4.728322 -4.727711 -1.014384 -1.009826 -0.956384 -0.955558 -0.933630 -0.902583 -0.750312 -0.719409 -0.634783 -0.625345 -0.598038 -0.556761 -0.519166 -0.504090 -0.498647 -0.447849 -0.432893 -0.423500 -0.415922 -0.412176 -0.394705 -0.384530 -0.379866 -0.373022 -0.352000 -0.348924 -0.343449 -0.338467 -0.326096 -0.313086 -0.309858 -0.300543 -0.278597 -0.266445 -0.263695 -0.258122 -0.243400 -0.233125 -0.091012 -0.079486 -0.007386 0.000335 0.020322 0.039239 0.045541 0.060897 0.065239 0.092425 0.094717 0.103439 0.110564 0.123188 0.132804 0.145376 0.160296 0.171576 0.172388 0.180004 0.183649 0.205911 0.219569 0.230771 0.245236 0.261503 0.267831 0.284343 0.291758 0.298891 0.310744 0.323575 0.340749 0.357449 0.376445 0.382780 0.394202 0.396502 0.419816 0.437214 0.450883 0.464000 0.471536 0.489688 0.519382 0.551288 0.565199 0.581208 0.593729 0.603268 0.607846 0.651568 0.675221 0.701869 0.720663 0.724020 0.760366 0.768015 0.779451 0.797921 0.811663 0.822581 0.834047 0.870763 0.873118 0.892278 0.911384 0.933785 0.948527 0.970095 0.989621 0.993023 1.043065 1.066903 1.083804 1.109317 1.114983 1.128882 1.203953 1.211624 1.287599 1.325898 1.347810 1.450751 1.528189 1.651721 1.740745 1.756384 4.562111 4.580604 4.671926 6.111687 22.313312 22.463476 22.533855 22.581544 22.618451 22.679900 41.354967 41.396278 41.457432 41.503820 41.526311 41.547937 166.454023 106.133760 29.117832 29.118033 29.117362 29.115468 29.118730 29.117122 15.956804 15.958526 15.957885 15.956237 15.955440 15.956061 15.610284 14.677382 14.677797 14.675171 2.465645 2.507402 2.735721 2.717942 2.822495 2.864940 1.588489 1.717004 1.499143 2.015641 2.000982 1.633585 1.941277 1.625815 1.701764 1.287209 1.772379 1.658322 1.769601 1.856263 1.860575 1.274663 1.562570 1.902793 1.507809 1.535852 2.094995 1.559171 2.081836 2.222166 2.183521 2.294083 2.238094 2.288696 2.258114 2.350398 1.355167 2.431567 1.787637 3.273831 2.554396 2.520901 1.944312 2.046687 2.243398 1.975780 1.969755 2.013690 1.762801 1.321476 1.252079 1.472553 1.077365 1.690134 1.196087 1.405885 1.277996 1.687504 1.395962 1.366974 1.666591 1.329317 1.511237 1.341345 1.465109 2.196524 1.426444 1.953298 1.567551 1.365869 1.524921 2.108402 2.057201 1.990104 2.555588 2.342171 2.299932 2.147338 2.481541 2.040791 2.431965 2.534976 2.521173 2.242542 2.443801 2.550875 2.586527 2.471094 2.366723 2.396375 2.324100 2.657688 2.714548 2.703565 2.494434 2.707926 2.751138 2.737588 3.078415 2.941094 2.959531 2.953449 2.983708 2.998995 2.883247 2.849095 3.023045 2.762778 2.903245 2.590173 2.811824 2.579953 2.692701 2.720998 2.708206 2.923902 2.641669 2.749221 3.158563 4.740204 3.040642 4.683071 4.779282 5.067720 5.285450 5.345815 11.457241 11.466960 11.516576 25.395622 57.409555 57.407352 57.390709 57.381359 57.397642 57.391575 105.858562 105.854900 105.850521 105.849841 105.845227 105.840597 431.322304 1.022807159409D+03 PT4178.300S 2017-06-30T14:59:01.000+02:00 Mulliken 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74226 1.22732 0.95370 1.02812 1.04971 0.20173 1.82950 1.82920 1.82987 0.16562 0.16553 0.16517 0.55038 0.54986 0.56150 0.31083 0.25768 0.19267 1.13245 0.85934 0.94029 0.96094 1.07715 1.17601 1.14599 0.38474 0.41122 0.42835 1.13241 0.85925 0.95151 0.90318 1.02760 1.13817 1.24790 0.20650 0.34265 0.46367 1.13235 0.85953 0.93617 0.95336 1.08494 1.12422 1.23357 0.35940 0.49278 0.50924 1.13239 0.85948 0.93971 0.95092 1.28699 1.03782 1.10478 0.56512 0.30968 0.48772 1.13277 0.85898 0.97366 0.99685 1.14505 1.12427 1.03411 0.47015 0.45753 0.38777 1.13253 0.85916 0.97627 0.85557 1.24921 1.10023 1.02589 0.41759 0.26519 0.36726 1.17442 0.81414 0.74942 0.63139 0.87060 0.87611 0.83749 0.06185 0.12452 0.11155 1.17439 0.81415 0.74872 0.61100 0.83825 0.77849 0.98013 0.03140 0.07207 0.19577 1.17465 0.81391 0.80770 0.25867 0.79283 0.90636 0.74279 0.10004 0.06633 0.16292 1.17446 0.81405 0.76445 0.36084 0.92537 0.86096 0.77904 -0.07984 -0.12416 0.18330 1.17420 0.81431 0.72476 0.72662 0.92342 0.88122 0.92599 0.20170 0.16354 0.22202 1.17446 0.81417 0.75872 0.63940 0.92907 0.94500 0.72518 0.11907 0.27887 0.24266 0.50976 0.25046 0.50860 0.24865 0.50723 0.26267 0.50698 0.23655 0.50665 0.25602 0.50617 0.24988 0.51014 0.27322 0.51269 0.25704 0.50722 0.23703 0.46662 0.12825 0.46821 0.13485 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 P O O O O O O C C C C C C H H H H H H H H H H H 1.389352 -0.516478 -0.272835 -0.685581 -0.674636 -0.581147 -0.248905 -0.251492 -0.244360 0.173807 0.341533 -0.757766 -0.626593 0.239787 0.242753 0.230102 0.256467 0.237328 0.243953 0.216636 0.230265 0.255750 0.405127 0.396934 0.00000 -9.22020486e-02 4.83868424e-01 -1.57725753e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2344 1.2299 -4.0090 4.1999 -81.5114 -77.7563 -91.1606 10.7668 10.7195 -1.8494 1.9647 5.7198 -7.6845 10.7668 10.7195 -1.8494 55.5096 12.7740 -8.7055 20.7225 18.1192 -62.0225 43.6071 -10.9723 -15.1588 12.7627 -3832.5004 -720.1355 -303.9855 184.0691 309.7485 -37.5455 7.4016 57.5833 16.8256 -889.7797 -877.1033 -182.1491 -22.9714 24.6741 11.7583 0 -1026.9170015 4.142E-9 1.469E-5 1.4607245,4.2525238,-5.7132483,8.0048745,7.9696578,-1.3749513 C01 [X(C6H11O6P1)] -0.092202 0.4838684 -1.5772575 @ 0.000015930 -0.000041754 -0.000024937 0.000032041 -0.000018344 -0.000042443 -0.000023152 0.000019664 -0.000023237 0.000008196 0.000014843 0.000008702 -0.000001787 0.000015160 0.000016307 -0.000021783 0.000021304 0.000007167 -0.000003349 0.000009258 -0.000002979 -0.000030152 0.000021924 0.000047153 -0.000007282 -0.000018157 0.000008144 0.000036697 -0.000015341 0.000018903 -0.000008848 -0.000002796 0.000000712 0.000001959 0.000000651 -0.000002724 0.000003168 -0.000001468 -0.000001231 0.000002952 -0.000001024 -0.000004825 0.000002535 -0.000004239 -0.000008009 -0.000002793 0.000003557 -0.000003899 0.000003653 0.000000986 0.000000597 -0.000000716 -0.000000543 0.000002592 -0.000001457 -0.000000085 0.000000921 0.000000615 -0.000001254 0.000002292 -0.000000103 -0.000001151 -0.000000196 0.000000302 -0.000000992 -0.000000190 -0.000002070 0.000001113 0.000000423 -0.000004558 -0.000001310 0.000000758 199.03436099999993 AuxInfo=1/0/N:13,12,9,8,11,10,7,4,5,6,3,2,1/E:(8,9)/CRV:1.3,5.3,6.3,7.1,10.1,13.4/rA:24P4OOOOO1O1CCC3C3CC3HHHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;s3s7;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000090551 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H11O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.03436099999993 0 1 AuxInfo=1/0/N:13,12,9,8,11,10,7,4,5,6,3,2,1/E:(8,9)/CRV:1.3,5.3,6.3,7.1,10.1,13.4/rA:24P4OOOOO1O1CCC3C3CC3HHHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;s3s7;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27164.inp" -scrdir="/scratch/" chk=000090551-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 000090551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000082 0.000028 0.137184 0.035275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.287214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.0317097073 160 368 160 55 55 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 24 24 24 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 0 199.03436099999993 AuxInfo=1/0/N:13,12,9,8,11,10,7,4,5,6,3,2,1/E:(8,9)/CRV:1.3,5.3,6.3,7.1,10.1,13.4/rA:24P4OOOOO1O1CCC3C3CC3HHHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;s3s7;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.702919 0.000000 4.377680 2.954824 0.000000 1.715680 2.607357 5.217829 0.000000 1.736792 2.762605 4.451931 2.609710 0.000000 1.578975 2.757579 5.391025 2.859011 2.803063 0.000000 6.476451 4.859579 2.329339 7.162737 6.758171 7.372363 0.000000 2.773430 1.492302 2.420600 3.003020 3.274883 4.132126 4.204203 0.000000 4.017586 2.410830 1.483572 4.468726 4.496963 5.147180 2.720868 1.514082 0.000000 5.728610 4.247033 1.404470 6.591328 5.805492 6.621218 1.255829 3.716823 2.440189 0.000000 6.396266 5.139478 2.394912 7.469754 6.187646 7.159423 2.466361 4.804354 3.762183 1.499711 0.000000 5.859574 4.947398 2.736648 7.086433 5.353338 6.547076 3.786664 4.832378 4.216493 2.595806 1.514558 0.000000 7.730112 6.423097 3.640302 8.797532 7.544351 8.435510 2.879188 6.056977 4.875575 2.441704 1.361826 2.541214 0.000000 3.128079 2.115490 3.385445 2.755066 3.837977 4.487304 4.828240 1.104301 2.166319 4.563662 5.772974 5.904709 6.968060 0.000000 2.916110 2.140191 2.569072 3.117120 2.787946 4.411263 4.579412 1.105186 2.175305 3.903798 4.767743 4.571852 6.061500 1.808099 0.000000 4.902665 3.378896 2.123279 5.070226 5.272641 6.136236 2.607668 2.167803 1.106229 2.677708 4.081271 4.745302 5.034455 2.443914 2.623788 0.000000 4.249857 2.549484 2.122711 4.777127 5.068180 5.120910 2.751047 2.174257 1.103918 2.744445 4.106129 4.699044 5.096597 2.609771 3.087512 1.793124 0.000000 5.548421 4.769696 2.684381 6.623547 4.798802 6.431023 4.101155 4.467235 4.078311 2.891953 2.171601 1.104847 3.267257 5.512220 3.977922 4.518105 4.786932 0.000000 5.132424 4.317641 2.695337 6.517731 4.774267 5.634609 4.080574 4.522421 4.066533 2.882461 2.168965 1.104757 3.266043 5.620586 4.381810 4.817996 4.405670 1.771274 0.000000 6.774311 5.975508 3.830980 8.063234 6.151184 7.353749 4.619329 5.919648 5.313180 3.522926 2.166112 1.103036 2.668720 6.996422 5.608911 5.807723 5.763110 1.794761 1.795295 0.000000 8.419916 7.233438 4.538577 9.576572 8.098948 9.048997 3.974343 6.949975 5.862316 3.462677 2.146421 2.798267 1.095209 7.908504 6.866403 6.065098 6.109006 3.568455 3.569805 2.466581 0.000000 8.253465 6.809639 4.004648 9.211658 8.221859 8.989587 2.549811 6.342456 5.002446 2.629939 2.137834 3.533497 1.095478 7.144600 6.468612 4.997966 5.103954 4.184102 4.180330 3.760496 1.878712 0.000000 2.326273 3.530554 6.090065 0.989469 2.847346 3.197911 8.098140 3.918837 5.410418 7.480830 8.287327 7.793127 9.631246 3.654600 3.869360 5.977497 5.760767 7.266546 7.220450 8.723655 10.368269 10.092223 0.000000 2.324254 3.274322 4.644753 3.508756 0.991319 2.933453 6.961508 3.936208 4.961497 5.904985 6.059815 5.039531 7.385854 4.645833 3.454179 5.809006 5.492506 4.554151 4.385044 5.711783 7.826722 8.157949 3.703956 0.000000 C6H11O6P 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 0 199.03436099999993 AuxInfo=1/0/N:13,12,9,8,11,10,7,4,5,6,3,2,1/E:(8,9)/CRV:1.3,5.3,6.3,7.1,10.1,13.4/rA:24P4OOOOO1O1CCC3C3CC3HHHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;s3s7;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4050923 0.2753087 0.2497517 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= 5460 NPrTT= 27333 LenC2= 4836 LenP2D= 15649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.77D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1026.37124148568 -1026.03584922391 0.335392261768 -1026.50457541904 -0.468726195127 -1025.51880975673 0.985765662312 -1026.86947943511 -1.350669678381 -1026.87490953995 -0.005430104836 -1026.91183929757 -0.036929757618 -1026.91683003973 -0.004990742169 -1026.91699176888 -0.000161729146 -1026.91700631825 -0.000014549373 -1026.91700842773 -0.000002109480 -1026.91701311404 -0.000004686312 -1026.91701299184 0.000000122201 -1026.91701320531 -0.000000213470 -1026.91701324881 -0.000000043492 -1026.91701326750 -0.000000018691 -1026.91701326841 -0.000000000917 -1026.91701326845 -0.000000000039 -1026.91701326847 -0.000000000014 -1026.91701327 19 1.022807158608e+03 -4.282470615540e+03 1.301714733956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.70D-15 1.33D-09 XBig12= 2.14D+02 7.71D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.70D-15 1.33D-09 XBig12= 8.14D+01 2.44D+00. 72 vectors produced by pass 2 Test12= 7.70D-15 1.33D-09 XBig12= 2.27D-01 7.06D-02. 72 vectors produced by pass 3 Test12= 7.70D-15 1.33D-09 XBig12= 9.74D-05 9.99D-04. 50 vectors produced by pass 4 Test12= 7.70D-15 1.33D-09 XBig12= 1.37D-08 1.15D-05. 7 vectors produced by pass 5 Test12= 7.70D-15 1.33D-09 XBig12= 9.77D-13 1.33D-07. 3 vectors produced by pass 6 Test12= 7.70D-15 1.33D-09 XBig12= 3.46D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.261 1.124 106.291 4.275 1.458 77.965 231.628 -8.439 186.616 7.702 5.843 150.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830.300S 2017-06-30T15:03:03.000+02:00 -76.54347 -18.81669 -18.81639 -18.81380 -18.81356 -18.76840 -18.76288 -10.03240 -9.97898 -9.97155 -9.93796 -9.91419 -9.90100 -6.51200 -4.72849 -4.72832 -4.72771 -1.01438 -1.00983 -0.95639 -0.95556 -0.93363 -0.90258 -0.75031 -0.71941 -0.63478 -0.62534 -0.59804 -0.55676 -0.51917 -0.50409 -0.49865 -0.44785 -0.43289 -0.42350 -0.41592 -0.41218 -0.39470 -0.38453 -0.37987 -0.37302 -0.35200 -0.34893 -0.34345 -0.33847 -0.32610 -0.31309 -0.30986 -0.30054 -0.27860 -0.26644 -0.26370 -0.25813 -0.24340 -0.23312 -0.09101 -0.07949 -0.00738 0.00033 0.02032 0.03924 0.04554 0.06090 0.06524 0.09242 0.09472 0.10344 0.11056 0.12319 0.13281 0.14538 0.16030 0.17157 0.17238 0.18001 0.18365 0.20591 0.21957 0.23078 0.24523 0.26150 0.26786 0.28434 0.29176 0.29890 0.31075 0.32356 0.34074 0.35745 0.37644 0.38278 0.39420 0.39650 0.41982 0.43721 0.45089 0.46401 0.47153 0.48969 0.51938 0.55129 0.56521 0.58122 0.59374 0.60327 0.60785 0.65158 0.67523 0.70187 0.72067 0.72402 0.76036 0.76802 0.77944 0.79793 0.81167 0.82259 0.83405 0.87077 0.87312 0.89228 0.91138 0.93379 0.94852 0.97010 0.98962 0.99302 1.04307 1.06690 1.08380 1.10932 1.11498 1.12889 1.20396 1.21163 1.28760 1.32589 1.34782 1.45073 1.52818 1.65173 1.74073 1.75637 4.56215 4.58060 4.67192 6.11169 22.31331 22.46348 22.53385 22.58154 22.61844 22.67990 41.35497 41.39628 41.45743 41.50382 41.52631 41.54794 166.45402 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 P O O O O O O C C C C C C H H H H H H H H H H H 1.389379 -0.516484 -0.272807 -0.685562 -0.674658 -0.581153 -0.248910 -0.251454 -0.244395 0.173810 0.341521 -0.757798 -0.626564 0.239787 0.242735 0.230092 0.256473 0.237324 0.243964 0.216639 0.230258 0.255746 0.405121 0.396934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O O O C C C C C C 1.389379 -0.516484 -0.272807 -0.280441 -0.277724 -0.581153 -0.248910 0.231068 0.242170 0.173810 0.341521 -0.059870 -0.140560 0.00000 -6.64862782e-02 6.35559075e-01 -1.52385917e+00 1.45260840e+02 1.12446526e+00 1.06291262e+02 4.27546246e+00 1.45819048e+00 7.79653570e+01 -3.2020 -0.0013 0.0001 0.0009 1.3797 4.9220 13.9113 20.8818 26.7463 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 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 13.8608 20.8255 26.7425 67.1774 78.4027 113.8233 141.4441 154.3299 176.3385 178.2512 239.7540 244.4457 284.1429 296.7542 331.4111 350.1731 356.8826 370.7540 386.0655 394.3473 459.3263 484.2978 579.0895 622.3959 633.0970 712.7060 723.9147 782.8864 788.2358 863.2948 889.7888 948.4758 991.8117 995.8630 1004.5271 1009.5275 1015.8961 1029.5846 1055.5716 1091.1728 1109.8445 1115.4202 1202.4711 1248.6731 1288.2403 1352.3428 1380.8394 1396.6698 1416.0722 1448.3192 1456.9379 1458.9051 1472.6824 1611.2230 1654.2342 2989.7183 3011.3888 3018.3767 3073.7816 3081.7600 3090.7986 3098.4693 3104.8957 3217.0657 3594.0371 3613.7072 5.6805 4.7804 6.0317 4.4803 5.5557 6.7931 2.9278 5.3247 1.4836 1.0933 3.1561 2.4291 3.3231 2.7559 6.3493 5.2020 2.0842 2.5088 3.2323 3.6502 4.7353 3.8840 3.7538 6.5157 1.5958 6.0436 10.6359 2.3415 3.2266 3.8584 3.8294 1.9380 1.3227 2.4967 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