Gaussian 09 GINC-KIMIK2064 CBGUSER 000003917 EM64L-G09RevD.01 12-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 170.10119999999995 0 1 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28195.inp" -scrdir="/scratch/" chk=000003917.chk nprocshared=4 mem=3GB #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 000003917 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 5 24 11 25 13 26 6 21 22 6 7 14 8 15 9 10 16 17 18 11 19 12 20 13 13 23 1.4303 0.9721 1.3624 0.9726 1.3622 0.973 1.4683 1.0193 1.0196 1.5453 1.5138 1.0972 1.5299 1.0958 1.3838 1.3839 1.096 1.0947 1.0959 1.3948 1.0862 1.3948 1.0859 1.3949 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 13 6 6 21 1 1 1 6 6 7 4 4 4 5 5 8 5 5 9 6 6 6 16 16 17 7 7 11 7 7 12 2 2 9 10 10 13 3 3 11 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 26 21 22 22 6 7 14 7 14 14 5 8 15 8 15 15 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 9 13 13 13 23 23 11 12 12 108.6522 109.0506 108.3179 109.5818 109.7114 105.9525 110.0118 106.7654 106.4888 113.6906 109.6672 109.9378 109.6227 107.9703 106.6089 112.5776 110.9602 108.8819 119.205 119.1875 121.6075 110.9001 111.2621 111.5271 107.0896 107.8905 107.9843 119.1969 121.0657 119.7343 119.1956 121.4768 119.3276 119.4614 120.5394 119.9992 119.9994 119.6465 120.3541 120.5565 119.4421 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 24 24 24 25 25 26 26 21 21 21 22 22 22 1 1 1 7 7 7 14 14 14 1 1 6 6 14 14 4 4 4 5 5 5 15 15 15 5 5 10 10 5 5 9 9 7 7 19 19 7 7 20 20 2 2 9 9 10 10 23 23 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 11 11 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 14 9 13 11 12 5 8 15 5 8 15 4 8 15 4 8 15 4 8 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 19 11 19 12 20 12 20 2 13 2 13 13 23 13 23 3 12 3 12 3 11 3 11 -28.651 95.1506 -147.4246 -0.106 179.9518 -0.0188 -179.9943 55.3589 178.3254 -64.817 -60.574 62.3926 179.2501 -58.1652 -178.3624 59.3213 -177.8377 61.965 -60.3513 58.6394 -61.5578 176.1258 -64.821 115.2274 56.6779 -123.2738 -179.9467 0.1017 55.2347 174.3214 -65.0385 176.3803 -64.5331 56.107 -60.139 58.9477 179.5878 -179.9499 0.7005 0.0005 -179.3491 179.9499 0.0023 -0.0005 -179.9481 -179.9431 -0.0006 -0.5848 179.3577 0.0006 -179.9931 179.9493 -0.0444 -0.0327 179.9426 -179.9746 0.0008 179.9749 -0.0008 -0.0314 179.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 27807 LenC2= 5116 LenP2D= 17672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.18D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00357 0.00378 0.00479 0.00652 0.01252 0.01721 0.02156 0.02160 0.02161 0.02164 0.02187 0.02189 0.02213 0.02247 0.02307 0.02925 0.03832 0.04836 0.05091 0.05480 0.05671 0.05999 0.06458 0.08533 0.14877 0.15749 0.15799 0.15986 0.16004 0.16021 0.16029 0.16113 0.16238 0.16439 0.16820 0.17658 0.19598 0.20186 0.21528 0.22751 0.23612 0.24395 0.24469 0.25227 0.26356 0.29506 0.30400 0.32000 0.33951 0.34132 0.34175 0.34277 0.34367 0.35237 0.35321 0.35461 0.36047 0.38801 0.42545 0.43323 0.44225 0.44530 0.45522 0.46617 0.47624 0.49314 0.50831 0.52455 0.52746 0.52946 0.53582 RFO step: Lambda=-4.22259123D-07. 1 2 3 0.00156893 0.00000232 0.00000000 0.00000651 0.00000607 0.00000607 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 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 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 D58 D59 D60 D61 2.80726 1.87154 2.67488 1.86468 2.64172 1.87787 2.78474 1.94067 1.94168 2.96132 2.86849 2.10417 2.90748 2.09556 2.68796 2.67708 2.08477 2.08419 2.09525 2.65175 2.07383 2.67170 2.07173 2.68750 2.65848 2.06699 1.89347 1.95463 1.89652 1.95231 1.97147 1.94494 1.81308 1.93964 1.91375 1.99338 1.89003 1.91080 1.96545 1.91525 1.87876 1.94626 1.85294 1.90206 2.08949 2.11740 2.07618 1.91096 1.94762 1.93516 1.90119 1.88350 1.88391 2.08961 2.08207 2.11140 2.11433 2.08641 2.08245 2.18627 1.98273 2.11415 2.08950 2.12273 2.07094 2.09982 2.10079 2.08255 -3.03884 -0.88754 1.22738 -0.04990 3.09962 -0.00514 -3.13919 0.84618 3.02525 -1.19023 -1.36510 0.81397 2.88167 -0.89088 -3.05288 1.16086 -3.00658 1.11460 -0.95484 1.14278 -1.01923 -3.08867 -0.82339 2.33488 1.22072 -1.90420 -2.94004 0.21823 0.99255 3.09871 -1.08375 -3.10053 -0.99436 1.10636 -1.06069 1.04548 -3.13699 -3.11472 0.04220 0.01059 -3.11568 3.11445 -0.02527 -0.01060 3.13287 -3.13768 -0.00457 -0.01168 3.12143 0.00438 3.14007 -3.13908 -0.00339 -0.00182 3.13230 -3.13585 -0.00173 3.13597 0.00185 0.00010 -3.13402 0.00017 -0.00005 0.00005 -0.00003 -0.00002 -0.00002 0.00008 0.00006 0.00004 -0.00009 -0.00008 -0.00002 -0.00005 0.00000 -0.00001 -0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 -0.00008 0.00009 0.00002 -0.00008 0.00006 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00007 0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00001 0.00009 0.00008 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00007 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 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 0.00041 -0.00004 0.00018 0.00000 0.00007 0.00010 0.00024 0.00022 0.00022 -0.00020 -0.00026 0.00002 -0.00008 0.00002 0.00008 -0.00001 -0.00006 0.00001 0.00002 -0.00012 -0.00001 -0.00001 -0.00001 0.00008 -0.00003 -0.00002 0.00002 0.00000 -0.00009 -0.00031 -0.00040 -0.00089 -0.00017 0.00015 0.00008 0.00001 0.00007 -0.00014 0.00004 -0.00003 -0.00015 0.00001 0.00008 0.00005 -0.00001 0.00000 0.00001 -0.00013 0.00004 -0.00007 0.00024 -0.00003 -0.00004 -0.00006 0.00002 0.00004 0.00005 -0.00016 0.00011 0.00012 -0.00017 0.00005 -0.00006 0.00012 -0.00006 -0.00010 0.00008 0.00002 0.00234 0.00234 0.00232 -0.00074 -0.00057 -0.00003 -0.00012 0.00125 0.00127 0.00122 0.00291 0.00293 0.00289 0.00007 0.00007 -0.00004 -0.00001 -0.00001 -0.00012 0.00011 0.00011 0.00000 -0.00034 -0.00037 -0.00044 -0.00047 -0.00045 -0.00048 0.00002 0.00026 0.00019 0.00006 0.00030 0.00023 0.00019 0.00043 0.00036 -0.00009 -0.00005 -0.00006 -0.00002 0.00014 0.00016 0.00011 0.00013 0.00013 -0.00005 0.00009 -0.00009 -0.00004 -0.00006 -0.00006 -0.00008 -0.00013 -0.00004 0.00002 0.00011 0.00002 -0.00007 0.00004 -0.00005 0.00009 -0.00010 0.00002 -0.00005 0.00008 -0.00006 0.00010 0.00004 0.00003 -0.00008 0.00008 -0.00004 0.00003 -0.00008 -0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00017 -0.00004 -0.00001 -0.00002 -0.00015 -0.00001 0.00000 0.00005 -0.00013 0.00014 -0.00027 -0.00009 -0.00015 -0.00026 0.00004 0.00012 -0.00011 0.00007 0.00014 -0.00001 0.00008 0.00017 -0.00014 -0.00001 -0.00009 0.00007 -0.00019 0.00010 -0.00014 -0.00003 0.00025 -0.00015 0.00002 0.00004 -0.00013 0.00001 0.00013 -0.00005 -0.00005 0.00010 -0.00031 0.00027 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00120 -0.00147 -0.00120 0.00584 0.00522 -0.00035 -0.00020 0.00016 0.00003 0.00007 0.00066 0.00053 0.00057 -0.00145 -0.00144 -0.00126 -0.00126 -0.00125 -0.00107 -0.00141 -0.00140 -0.00122 0.00132 0.00210 0.00095 0.00173 0.00106 0.00184 0.00009 -0.00021 0.00000 0.00004 -0.00027 -0.00006 -0.00010 -0.00041 -0.00020 0.00050 0.00023 -0.00026 -0.00053 -0.00074 -0.00100 0.00004 -0.00023 -0.00032 0.00035 -0.00004 0.00063 0.00011 -0.00014 0.00037 0.00012 0.00053 0.00038 -0.00006 -0.00021 -0.00017 -0.00002 0.00006 0.00022 0.00050 -0.00014 0.00020 -0.00005 0.00015 0.00004 0.00033 0.00026 0.00025 -0.00028 -0.00017 -0.00002 -0.00004 -0.00006 0.00004 -0.00004 -0.00006 0.00003 -0.00002 0.00005 -0.00005 -0.00002 -0.00004 -0.00007 -0.00005 -0.00002 0.00008 -0.00013 0.00006 -0.00056 -0.00046 -0.00100 -0.00043 0.00019 0.00020 -0.00010 0.00013 0.00000 0.00003 0.00005 0.00002 -0.00013 0.00007 -0.00004 0.00006 -0.00019 0.00011 -0.00027 0.00002 0.00018 0.00008 -0.00001 0.00000 -0.00019 0.00003 0.00016 0.00000 -0.00022 0.00022 -0.00019 0.00010 0.00009 -0.00006 0.00010 -0.00004 -0.00009 0.00005 0.00004 0.00114 0.00086 0.00112 0.00510 0.00464 -0.00038 -0.00032 0.00140 0.00129 0.00128 0.00359 0.00347 0.00347 -0.00138 -0.00137 -0.00129 -0.00127 -0.00126 -0.00119 -0.00130 -0.00129 -0.00122 0.00098 0.00173 0.00050 0.00125 0.00060 0.00135 0.00011 0.00005 0.00019 0.00010 0.00003 0.00017 0.00008 0.00002 0.00016 0.00041 0.00018 -0.00033 -0.00055 -0.00060 -0.00084 0.00014 -0.00010 -0.00018 0.00031 0.00005 0.00053 0.00006 -0.00020 0.00031 0.00005 0.00040 0.00034 -0.00003 -0.00009 -0.00015 -0.00009 0.00010 0.00016 2.80776 1.87140 2.67507 1.86463 2.64187 1.87791 2.78507 1.94093 1.94193 2.96104 2.86832 2.10416 2.90743 2.09550 2.68800 2.67704 2.08471 2.08422 2.09523 2.65180 2.07378 2.67168 2.07169 2.68743 2.65844 2.06697 1.89354 1.95450 1.89658 1.95175 1.97101 1.94394 1.81265 1.93983 1.91395 1.99328 1.89017 1.91080 1.96548 1.91530 1.87878 1.94613 1.85301 1.90202 2.08955 2.11722 2.07629 1.91069 1.94763 1.93534 1.90127 1.88349 1.88391 2.08943 2.08209 2.11156 2.11433 2.08619 2.08266 2.18609 1.98283 2.11424 2.08944 2.12283 2.07090 2.09973 2.10084 2.08259 -3.03770 -0.88668 1.22850 -0.04480 3.10426 -0.00553 -3.13951 0.84758 3.02654 -1.18895 -1.36152 0.81744 2.88514 -0.89225 -3.05425 1.15956 -3.00785 1.11334 -0.95603 1.14148 -1.02052 -3.08989 -0.82241 2.33660 1.22122 -1.90295 -2.93944 0.21958 0.99266 3.09876 -1.08357 -3.10043 -0.99433 1.10653 -1.06060 1.04550 -3.13683 -3.11432 0.04238 0.01026 -3.11623 3.11385 -0.02612 -0.01045 3.13277 -3.13786 -0.00426 -0.01163 3.12197 0.00444 3.13988 -3.13877 -0.00334 -0.00142 3.13264 -3.13588 -0.00183 3.13581 0.00176 0.00020 -3.13385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000035 0.007962 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.082879e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 5 24 11 25 13 26 6 21 22 6 7 14 8 15 9 10 16 17 18 11 19 12 20 13 13 23 1.4855 0.9904 1.4155 0.9867 1.3979 0.9937 1.4736 1.027 1.0275 1.5671 1.5179 1.1135 1.5386 1.1089 1.4224 1.4166 1.1032 1.1029 1.1088 1.4032 1.0974 1.4138 1.0963 1.4222 1.4068 1.0938 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 11 13 6 6 21 1 1 1 6 6 7 4 4 4 5 5 8 5 5 9 6 6 6 16 16 17 7 7 11 7 7 12 2 2 9 10 10 13 3 3 11 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 26 21 22 22 6 7 14 7 14 14 5 8 15 8 15 15 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 9 13 13 13 23 23 11 12 12 108.4876 111.9918 108.6627 111.8591 112.957 111.4367 103.8817 111.1332 109.6499 114.2122 108.2909 109.481 112.6119 109.736 107.6451 111.5124 106.1657 108.9797 119.7187 121.3183 118.9562 109.4902 111.5902 110.8765 108.9302 107.9167 107.94 119.7261 119.2937 120.9743 121.142 119.5424 119.3155 125.2642 113.6021 121.1321 119.7195 121.6233 118.6564 120.311 120.3665 119.3211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D58 D59 D60 24 24 24 25 25 26 26 21 21 21 22 22 22 1 1 1 7 7 7 14 14 14 1 1 6 6 14 14 4 4 4 5 5 5 15 15 15 5 5 10 10 5 5 9 9 7 7 19 19 7 7 20 20 2 2 9 9 10 10 23 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 11 11 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 14 9 13 11 12 5 8 15 5 8 15 4 8 15 4 8 15 4 8 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 19 11 19 12 20 12 20 2 13 2 13 13 23 13 23 3 12 3 12 3 11 3 -174.1126 -50.8524 70.3235 -2.8592 177.5949 -0.2947 -179.8621 48.4825 173.3342 -68.1953 -78.2147 46.637 165.1075 -51.0435 -174.9174 66.5123 -172.2642 63.862 -54.7083 65.4764 -58.3975 -176.9678 -47.177 133.7785 69.942 -109.1025 -168.4518 12.5037 56.8687 177.5432 -62.0944 -177.6472 -56.9727 63.3897 -60.773 59.9015 -179.7361 -178.4605 2.4178 0.6066 -178.5151 178.4446 -1.4481 -0.6071 179.5003 -179.7756 -0.2618 -0.669 178.8448 0.2509 179.913 -179.8562 -0.1941 -0.1043 179.4676 -179.6711 -0.0992 179.6777 0.1061 0.0057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 170.10119999999995 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156813 0.000000 6.210503 2.779691 0.000000 2.854547 6.631192 7.839411 0.000000 1.430326 4.881238 5.643166 2.463320 0.000000 2.438587 5.270262 6.423123 1.468299 1.545336 0.000000 2.363552 3.638548 4.129419 3.830217 1.513753 2.561118 0.000000 3.804360 5.624841 6.417962 2.425393 2.558121 1.529883 3.096616 0.000000 2.948745 2.381294 3.663890 4.427097 2.500121 3.078793 1.383815 3.668167 0.000000 3.392916 4.152068 3.655147 4.825584 2.499932 3.637522 1.383856 3.782458 2.416049 0.000000 4.230837 1.362361 2.394455 5.784758 3.781761 4.388612 2.396535 4.711218 1.394769 2.789748 0.000000 4.551565 3.664030 2.381052 6.095118 3.781633 4.797134 2.396555 4.800740 2.789741 1.394769 2.416049 0.000000 4.889884 2.394372 1.362221 6.499185 4.280994 5.101656 2.767241 5.195344 2.415910 2.415915 1.394896 1.394898 0.000000 2.034843 5.757761 6.102736 2.699999 1.097218 2.175606 2.151297 2.816506 3.403571 2.568852 4.547384 3.961488 4.767957 0.000000 2.709104 4.748433 6.343813 2.067933 2.190937 1.095756 2.836363 2.150869 2.830181 4.104398 4.115537 5.076789 5.081314 3.089422 0.000000 4.607885 6.258398 7.258094 2.646419 3.510247 2.176740 4.110505 1.096033 4.489940 4.855916 5.505209 5.807552 6.090290 3.798900 2.498813 0.000000 4.167280 4.873942 5.538660 3.389844 2.859410 2.180278 2.821866 1.094714 3.192917 3.377743 3.991522 4.140853 4.405487 3.244291 2.495927 1.762065 0.000000 4.112886 6.354600 6.754438 2.734340 2.798264 2.184504 3.424493 1.095926 4.304393 3.777563 5.296437 4.877951 5.539474 2.612938 3.075203 1.772101 1.772088 0.000000 2.867723 2.614892 4.541957 4.127629 2.711288 2.910514 2.155454 3.743087 1.086186 3.402103 2.151272 3.875882 3.398422 3.771927 2.312321 4.380136 3.431029 4.558058 0.000000 3.649116 5.237978 4.525089 4.863202 2.718009 3.895983 2.159559 3.938517 3.404616 1.085942 3.875636 2.146717 3.395439 2.320748 4.594635 5.025266 3.728405 3.629536 4.305944 0.000000 2.458556 6.733788 8.085546 1.019312 2.622122 2.048930 4.038430 3.322826 4.551325 5.117675 5.945279 6.389239 6.737998 2.941687 2.382095 3.601700 4.185986 3.657565 4.139888 5.192777 0.000000 3.175783 7.244788 8.141230 1.019618 2.664870 2.050711 4.089975 2.638571 4.943297 4.845254 6.264444 6.187370 6.794654 2.467170 2.925221 2.953615 3.665163 2.515810 4.829550 4.654081 1.627853 0.000000 5.438525 4.548566 2.625413 6.938771 4.649220 5.697418 3.380987 5.564153 3.876369 2.150712 3.403158 1.086643 2.158352 4.632672 6.072901 6.571662 4.903473 5.478337 4.962511 2.464171 7.267305 6.915679 0.000000 0.972069 5.033035 6.506593 2.743774 1.969796 2.400544 2.816350 3.894053 2.996944 4.046267 4.319449 5.103745 5.214507 2.793134 2.296107 4.529154 4.269101 4.415326 2.558530 4.448468 2.211442 3.341359 6.072756 0.000000 4.915906 0.972554 3.737764 6.255152 4.772851 4.979566 3.760706 5.478336 2.384141 4.557805 1.914899 4.330852 3.194165 5.755561 4.292935 6.009532 4.837958 6.319219 2.186980 5.627117 6.293321 6.971856 5.299931 4.616035 0.000000 6.498640 2.261672 0.973014 8.114081 6.026667 6.685205 4.535868 6.745098 3.781101 4.322223 2.393316 3.180067 1.906714 6.622208 6.445901 7.504987 5.845250 7.214748 4.483808 5.279786 8.321626 8.523210 3.568867 6.660412 3.228538 0.000000 1.5935211 0.4295590 0.4099428 -9.96292 -9.94873 -9.93568 -9.90790 -9.90205 -9.90018 -9.89666 -9.88310 -1.01436 -0.98342 -0.95537 -0.82214 -0.79053 -0.70830 -0.68647 -0.66909 -0.62097 -0.59593 -0.55842 -0.53909 -0.51984 -0.49736 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22.65434 22.67792 22.71680 22.81111 31.49572 41.50827 41.52527 41.53212 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 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 -18.81111 -18.78817 -18.76236 -13.97553 -9.96873 -9.96292 -9.94873 -9.93568 -9.90790 -9.90205 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170.10119999999995 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.290317 0.000000 6.453548 2.695941 0.000000 2.768359 6.883116 7.971626 0.000000 1.485538 5.045931 5.759460 2.530416 0.000000 2.404066 5.585509 6.539094 1.473620 1.567064 0.000000 2.477288 3.778475 4.241797 3.885351 1.517940 2.590546 0.000000 3.798618 6.058853 6.542862 2.463739 2.567324 1.538570 3.130958 0.000000 2.954535 2.503244 3.733505 4.541184 2.543250 3.251187 1.422406 3.937576 0.000000 3.672680 4.214534 3.720910 4.894889 2.558620 3.609975 1.416647 3.645694 2.445662 0.000000 4.301774 1.415483 2.446130 5.886611 3.830872 4.526872 2.443721 4.938300 1.403246 2.804177 0.000000 4.839612 3.679596 2.433461 6.179200 3.861082 4.808067 2.465226 4.726239 2.836698 1.413805 2.441554 0.000000 5.098020 2.374474 1.397940 6.603542 4.361586 5.186897 2.843892 5.285368 2.460734 2.439267 1.422166 1.406809 0.000000 2.135212 5.910476 6.229321 2.817835 1.113481 2.188783 2.161324 2.781107 3.449639 2.641972 4.600427 4.051483 4.854478 0.000000 2.640570 4.973801 6.311800 2.095697 2.157091 1.108925 2.754800 2.169496 2.892288 3.959946 4.129677 4.951322 5.024817 3.074541 0.000000 4.573557 6.662743 7.307521 2.684995 3.520480 2.171847 4.113172 1.103214 4.716637 4.687035 5.681608 5.672029 6.114018 3.798269 2.501388 0.000000 4.166534 5.369012 5.616071 3.432405 2.809444 2.198270 2.791919 1.102903 3.496124 3.068148 4.247108 3.920512 4.440260 3.111255 2.527061 1.795253 0.000000 4.132740 6.846308 7.025267 2.750159 2.852612 2.193709 3.555054 1.108759 4.629749 3.783419 5.614295 4.957975 5.765731 2.610835 3.099930 1.788580 1.788595 0.000000 2.700033 2.793563 4.624976 4.259659 2.736225 3.170211 2.180620 4.151883 1.097422 3.438255 2.181403 3.933975 3.459130 3.796986 2.544007 4.776975 3.924058 4.957322 0.000000 3.977194 5.310216 4.602193 4.908430 2.767694 3.797419 2.177233 3.641606 3.439951 1.096312 3.900482 2.172218 3.428444 2.392491 4.410392 4.717444 3.216299 3.448738 4.344182 0.000000 2.342241 6.936118 8.221685 1.026958 2.686533 2.086411 4.090990 3.375030 4.618206 5.227418 6.014570 6.509002 6.846526 3.049536 2.466233 3.664427 4.245281 3.667259 4.179977 5.308189 0.000000 3.328500 7.635119 8.460878 1.027495 2.926388 2.099631 4.334801 2.615682 5.218773 5.122032 6.532994 6.472299 7.085247 2.812895 2.971651 2.854881 3.667386 2.474054 5.086423 4.911150 1.697550 0.000000 5.786735 4.530915 2.649526 7.031912 4.751307 5.691934 3.463293 5.425611 3.930323 2.194752 3.427000 1.093806 2.156706 4.754330 5.928563 6.362633 4.583789 5.504370 5.027579 2.524217 7.413628 7.216422 0.000000 0.990377 5.191901 6.217719 3.719616 2.029958 3.282120 2.591422 4.559098 3.025962 3.604837 4.213689 4.662967 4.917223 2.458644 3.509306 5.424336 4.789309 4.809582 2.915612 3.926328 3.263979 4.177661 5.565302 0.000000 5.108156 0.986744 3.680760 6.648910 5.065917 5.463506 4.012349 6.103078 2.605899 4.730506 2.005824 4.433312 3.234391 6.037744 4.710374 6.616118 5.540781 6.974193 2.483375 5.816701 6.617860 7.487752 5.366677 5.087129 0.000000 6.690062 2.145996 0.993725 8.256253 6.143071 6.840405 4.651339 6.958072 3.849004 4.396425 2.450472 3.245937 1.957238 6.748480 6.458677 7.649656 6.056798 7.558403 4.564032 5.366580 8.448070 8.843210 3.611390 6.469854 3.104838 0.000000 1.5736013 0.4132267 0.3840192 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= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 27807 LenC2= 5085 LenP2D= 17504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.03D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.055632166410 -630.123839078488 -0.068206912078 -630.327724258242 -0.203885179754 -630.341087733867 -0.013363475626 -630.349106045255 -0.008018311388 -630.350372735064 -0.001266689808 -630.350405194145 -0.000032459081 -630.350409759113 -0.000004564968 -630.350367370093 0.000042389020 -630.350367425737 -0.000000055644 -630.350367620258 -0.000000194520 -630.350367720684 -0.000000100426 -630.350367724245 -0.000000003561 -630.350367724325 -0.000000000080 -630.350367724358 -0.000000000033 -630.350367724374 -0.000000000017 -630.350367724 16 6.283693015027e+02 -3.103033820805e+03 1.029714539079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.85381612e-01 8.83296382e-01 1.80051983e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014355803 -0.004245601 -0.032508441 -0.035169015 0.017540414 0.005667102 -0.025477842 -0.010099228 0.004264738 0.009942260 0.006588006 -0.000708700 -0.022247332 0.003331786 0.017815991 0.009310542 -0.015457562 0.009331566 0.035173458 -0.008924947 0.002016903 -0.006592204 0.004155801 0.003712189 -0.008071617 0.002252082 0.000974977 -0.009658945 -0.011052405 0.002694646 0.032524886 -0.008231178 -0.005590636 -0.003198035 -0.010114879 0.000394803 0.005316612 -0.008653367 -0.000493017 0.003114695 -0.004930770 0.000999480 -0.006394730 0.007969204 -0.001984099 0.004998488 0.002898986 0.000508030 -0.006449872 -0.001429266 0.001119311 0.001823327 -0.006789574 -0.000926930 0.004069487 0.007343136 -0.000757996 0.004541875 -0.004175279 -0.000935858 0.005703449 0.006748145 -0.009303619 0.006326835 -0.010212616 0.005043864 -0.006670007 -0.001689194 0.000924307 0.000785474 0.018071511 -0.003029228 0.003128678 0.013825203 -0.000780935 -0.011186271 0.015281592 0.001551552 0.035173458 0.011169869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.376981007068 -630.377052493959 -0.000071486891 -630.377052001285 0.000000492674 -630.377053383211 -0.000001381926 -630.376993652511 0.000059730700 -630.376993744398 -0.000000091887 -630.376993801713 -0.000000057315 -630.376993877534 -0.000000075821 -630.376993883233 -0.000000005699 -630.376993883458 -0.000000000225 -630.376993883500 -0.000000000043 -630.376993883503 -0.000000000003 -630.376993884 12 6.273677428085e+02 -3.072868614897e+03 1.015488586814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.812230 -18.790068 -18.763115 -13.962008 -9.975944 -9.969805 -9.951778 -9.926343 -9.915990 -9.915700 -9.909589 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|25 H 1S|2S|26 H 1S|2S 1.13236 0.85947 0.94173 0.93074 1.23540 1.21303 0.98641 0.45973 0.46471 0.24646 1.13225 0.85954 0.93944 0.90251 1.16106 0.98153 1.32342 0.42620 0.22803 0.53888 1.13230 0.85945 0.94810 0.89961 1.02566 1.12888 1.30217 0.28811 0.32447 0.52048 1.15934 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0.14335 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.470032 -0.492880 -0.429231 -0.548498 -0.254882 -0.114004 0.519555 -0.720653 -0.525077 -0.460619 0.187507 -0.313505 0.131559 0.193817 0.228028 0.244149 0.236918 0.193935 0.259826 0.235769 0.291744 0.251284 0.251563 0.344818 0.374806 0.384104 0.00000 -1.57636357e-02 1.97267858e-01 -5.24033330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0401 0.5014 -1.3320 1.4238 -88.9113 -67.1691 -78.0414 -13.2119 -1.9846 -1.0639 -10.8707 10.8715 -0.0008 -13.2119 -1.9846 -1.0639 -36.1004 5.3572 -25.7227 -25.5667 -15.6939 -18.8354 -7.0610 -4.3022 -6.9879 -3.1242 -2903.4934 -436.0639 -385.6818 -193.6491 -114.0764 -17.9996 29.6788 -48.2736 49.5974 -553.9566 -569.0128 -177.4217 -2.9504 -15.3606 -0.8339 0 -630.3769939 9.49E-9 6.01E-5 -8.082104,8.082702,-0.000598,-9.8226873,-1.4755225,-0.7909797 C01 [X(C9H13N1O3)] -0.0157636 0.1972679 -0.5240333 @ 0.000055567 0.000133281 -0.000115971 0.000024206 0.000114693 0.000117213 0.000038536 0.000067745 -0.000014622 0.000083340 0.000033723 0.000116556 -0.000073181 -0.000227361 0.000133763 -0.000093471 0.000071217 -0.000041025 -0.000033976 -0.000074425 -0.000005835 0.000002950 -0.000019417 -0.000064409 0.000070589 0.000093907 0.000038673 0.000093816 0.000031272 0.000043914 -0.000037900 -0.000153460 -0.000038115 -0.000058951 0.000052845 0.000015023 0.000005704 -0.000034061 -0.000021397 -0.000027372 0.000002482 0.000007847 -0.000020177 -0.000013700 -0.000003913 -0.000011650 0.000012101 -0.000014922 -0.000018712 0.000001888 0.000008220 -0.000011132 0.000010409 0.000016406 0.000008398 -0.000005385 0.000004818 -0.000013689 0.000013058 -0.000010720 -0.000003154 -0.000014395 -0.000068521 0.000004334 -0.000054372 -0.000055688 0.000012856 0.000004720 0.000000874 0.000028790 0.000003512 0.000039510 -0.000011254 -0.000036030 -0.000098611 -0.000014469 -0.000014249 0.000010931 170.10119999999995 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000003917 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24672.inp" -scrdir="/scratch/" chk=000003917-Freq.chk nprocshared=4 mem=3GB #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 000003917 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000215 0.000068 0.042636 0.007254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.165497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.6352784867 156 364 156 49 49 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 26 26 26 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 0 170.10119999999995 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.290317 0.000000 6.453548 2.695941 0.000000 2.768360 6.883117 7.971627 0.000000 1.485538 5.045931 5.759460 2.530416 0.000000 2.404067 5.585510 6.539094 1.473620 1.567064 0.000000 2.477288 3.778475 4.241798 3.885352 1.517940 2.590547 0.000000 3.798618 6.058853 6.542862 2.463739 2.567324 1.538570 3.130958 0.000000 2.954535 2.503244 3.733506 4.541184 2.543250 3.251188 1.422407 3.937577 0.000000 3.672679 4.214534 3.720910 4.894889 2.558620 3.609975 1.416646 3.645694 2.445662 0.000000 4.301773 1.415484 2.446130 5.886611 3.830872 4.526872 2.443721 4.938300 1.403246 2.804177 0.000000 4.839612 3.679596 2.433461 6.179201 3.861082 4.808068 2.465225 4.726239 2.836698 1.413805 2.441554 0.000000 5.098019 2.374474 1.397940 6.603542 4.361586 5.186897 2.843892 5.285368 2.460733 2.439267 1.422166 1.406809 0.000000 2.135212 5.910476 6.229321 2.817835 1.113481 2.188783 2.161324 2.781106 3.449639 2.641971 4.600427 4.051483 4.854478 0.000000 2.640570 4.973801 6.311800 2.095697 2.157091 1.108925 2.754800 2.169496 2.892288 3.959945 4.129676 4.951322 5.024816 3.074541 0.000000 4.573557 6.662743 7.307522 2.684995 3.520480 2.171846 4.113173 1.103214 4.716637 4.687035 5.681608 5.672029 6.114018 3.798268 2.501387 0.000000 4.166535 5.369012 5.616071 3.432406 2.809445 2.198270 2.791919 1.102904 3.496124 3.068148 4.247108 3.920512 4.440259 3.111255 2.527061 1.795254 0.000000 4.132741 6.846309 7.025267 2.750160 2.852612 2.193709 3.555055 1.108759 4.629749 3.783419 5.614295 4.957976 5.765731 2.610835 3.099929 1.788580 1.788595 0.000000 2.700033 2.793563 4.624976 4.259659 2.736225 3.170212 2.180620 4.151882 1.097421 3.438254 2.181403 3.933974 3.459130 3.796985 2.544007 4.776974 3.924058 4.957322 0.000000 3.977194 5.310216 4.602194 4.908430 2.767694 3.797419 2.177232 3.641606 3.439951 1.096312 3.900482 2.172218 3.428444 2.392490 4.410391 4.717444 3.216299 3.448738 4.344182 0.000000 2.342241 6.936118 8.221685 1.026957 2.686533 2.086411 4.090991 3.375029 4.618206 5.227418 6.014570 6.509002 6.846525 3.049536 2.466233 3.664426 4.245281 3.667259 4.179977 5.308189 0.000000 3.328501 7.635120 8.460878 1.027495 2.926388 2.099630 4.334801 2.615681 5.218773 5.122032 6.532994 6.472299 7.085246 2.812896 2.971652 2.854880 3.667386 2.474054 5.086423 4.911150 1.697550 0.000000 5.786735 4.530915 2.649526 7.031912 4.751307 5.691934 3.463292 5.425612 3.930324 2.194753 3.426999 1.093806 2.156707 4.754330 5.928563 6.362633 4.583789 5.504370 5.027579 2.524217 7.413628 7.216422 0.000000 0.990376 5.191902 6.217720 3.719616 2.029958 3.282120 2.591422 4.559098 3.025963 3.604837 4.213689 4.662967 4.917223 2.458644 3.509306 5.424336 4.789309 4.809582 2.915612 3.926328 3.263979 4.177661 5.565303 0.000000 5.108157 0.986744 3.680760 6.648910 5.065918 5.463507 4.012349 6.103079 2.605899 4.730506 2.005824 4.433311 3.234390 6.037744 4.710374 6.616118 5.540781 6.974194 2.483376 5.816701 6.617860 7.487752 5.366677 5.087130 0.000000 6.690061 2.145996 0.993725 8.256253 6.143071 6.840405 4.651339 6.958072 3.849004 4.396425 2.450471 3.245937 1.957238 6.748480 6.458676 7.649655 6.056797 7.558403 4.564031 5.366579 8.448069 8.843209 3.611391 6.469854 3.104837 0.000000 C9H13NO3 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 0 170.10119999999995 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5736013 0.4132266 0.3840192 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= 27807 LenC2= 5085 LenP2D= 17504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.03D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.107117064158 -630.159938009028 -0.052820944870 -630.355452494497 -0.195514485469 -630.371498533474 -0.016046038977 -630.376042449232 -0.004543915758 -630.376875829936 -0.000833380704 -630.376902435989 -0.000026606053 -630.376906102229 -0.000003666240 -630.376997407533 -0.000091305304 -630.376997367083 0.000000040450 -630.376997573432 -0.000000206349 -630.376997629491 -0.000000056058 -630.376997633462 -0.000000003972 -630.376997633679 -0.000000000217 -630.376997633696 -0.000000000017 -630.376997633700 -0.000000000003 -630.376997634 16 6.273678124727e+02 -3.072868953257e+03 1.015488864664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 3.38D+02 8.96D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 9.07D+01 2.13D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 3.42D-01 7.06D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 4.43D-04 2.44D-03. 49 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 3.48D-08 2.31D-05. 4 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 1.58D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 5.59D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.917 1.620 113.711 6.563 -10.088 78.614 295.818 6.961 225.167 25.155 -34.690 126.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1002.800S 2017-04-12T03:48:06.000+02:00 -18.81223 -18.79007 -18.76311 -13.96201 -9.97593 -9.96980 -9.95177 -9.92634 -9.91598 -9.91569 -9.90958 -9.90925 -9.88057 -0.99232 -0.96340 -0.92931 -0.79709 -0.78289 -0.70241 -0.68427 -0.65927 -0.61282 -0.58755 -0.55145 -0.51568 -0.50587 -0.49241 -0.46099 -0.43540 -0.43021 -0.40632 -0.39943 -0.39428 -0.38131 -0.37306 -0.36125 -0.34343 -0.32549 -0.32412 -0.31684 -0.31442 -0.30385 -0.30179 -0.28876 -0.28044 -0.23161 -0.21802 -0.19438 -0.16753 -0.04195 -0.03198 0.00750 0.04723 0.06319 0.08499 0.09213 0.09795 0.10835 0.11576 0.12546 0.13360 0.14119 0.14867 0.15737 0.17457 0.17740 0.18254 0.18798 0.19210 0.20393 0.21252 0.22017 0.23090 0.26201 0.27228 0.28069 0.29668 0.30254 0.31720 0.32252 0.33577 0.34240 0.35004 0.36242 0.37167 0.37786 0.38280 0.39886 0.40177 0.40809 0.42150 0.43178 0.44748 0.45415 0.48393 0.48997 0.49444 0.51560 0.52114 0.53552 0.55438 0.57111 0.60212 0.62098 0.63070 0.63723 0.65686 0.67817 0.68593 0.71774 0.74792 0.75831 0.77416 0.78413 0.81517 0.85903 0.86775 0.88776 0.92092 0.93808 0.94197 0.95546 0.96615 0.98726 1.01885 1.03121 1.04893 1.06117 1.10052 1.10927 1.12439 1.12907 1.15753 1.18168 1.18454 1.27304 1.30954 1.34704 1.44114 1.47081 1.69762 1.71245 1.74980 22.27349 22.51068 22.55478 22.57959 22.63018 22.65235 22.66452 22.70171 22.77640 31.49554 41.49702 41.51638 41.52662 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.470022 -0.492917 -0.429263 -0.548477 -0.254917 -0.114003 0.519739 -0.720785 -0.525246 -0.460700 0.187612 -0.313544 0.131633 0.193829 0.228024 0.244180 0.236956 0.193974 0.259819 0.235787 0.291744 0.251286 0.251567 0.344818 0.374798 0.384109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.125203 -0.118120 -0.045154 -0.005447 -0.061088 0.114021 0.519739 -0.045675 -0.265428 -0.224913 0.187612 -0.061978 0.131633 0.00000 3.07743094e-02 -4.05178415e-01 -3.85629687e-01 1.64917364e+02 1.62044329e+00 1.13711271e+02 6.56310142e+00 -1.00882246e+01 7.86136019e+01 -6.8989 -2.6710 -0.0012 -0.0010 -0.0007 6.5422 45.6607 65.3063 74.2598 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 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 45.4700 65.2851 74.2522 159.3908 171.0399 223.0690 237.5265 271.5402 278.7082 284.6982 295.9524 302.0088 334.1749 355.8493 397.8928 418.1007 448.6640 460.3340 488.1950 514.2390 557.0513 588.7345 623.6109 705.7608 721.1607 743.2467 783.3441 815.0318 841.4096 869.9978 917.6689 934.1802 943.6388 964.3488 1004.1158 1068.7353 1081.1524 1126.8634 1147.7551 1156.9374 1179.1250 1195.2215 1226.2675 1237.4896 1258.7428 1303.0561 1306.7081 1337.3712 1340.9954 1362.1146 1388.8729 1414.9416 1433.4902 1472.2003 1479.6808 1515.6504 1612.7081 1621.8481 1642.6097 2935.9761 2974.3521 2985.8468 3072.6824 3105.1005 3123.7344 3130.6575 3171.8114 3429.0525 3525.8126 3556.9641 3568.1507 3621.9543 4.2773 3.7653 4.1069 5.7329 5.4280 3.4192 1.1608 1.3191 4.7283 1.8864 1.9149 1.9017 1.3807 2.3163 3.1518 3.5722 3.2146 3.2081 1.1134 4.0842 5.8556 6.3865 4.5281 1.4842 3.4595 5.9562 5.0361 1.4412 1.5647 1.7181 2.5397 1.6532 2.0605 3.2164 1.5743 2.0443 1.8489 1.3860 1.5569 1.9323 1.3444 1.4059 2.1665 1.5320 1.5673 1.4282 1.9386 1.6300 1.4790 1.2748 1.2666 3.5104 4.4439 1.0461 1.0504 3.2622 6.4636 7.2100 1.0912 1.0835 1.0477 1.0778 1.0933 1.1003 1.0912 1.0896 1.0951 1.0446 1.0648 1.0962 1.0661 1.0666 0.0052 0.0095 0.0133 0.0858 0.0936 0.1002 0.0386 0.0573 0.2164 0.0901 0.0988 0.1022 0.0908 0.1728 0.2940 0.3679 0.3813 0.4005 0.1563 0.6363 1.0706 1.3042 1.0375 0.4356 1.0601 1.9386 1.8208 0.5641 0.6527 0.7662 1.2601 0.8500 1.0810 1.7623 0.9352 1.3757 1.2733 1.0369 1.2084 1.5239 1.1013 1.1833 1.9195 1.3823 1.4631 1.4288 1.9503 1.7176 1.5670 1.3935 1.4395 4.1408 5.3803 1.3359 1.3551 4.4153 9.9047 11.1739 1.7347 5.5030 5.4611 5.6613 6.0816 6.2506 6.2735 6.2920 6.4910 7.2369 7.7993 8.1711 7.9975 8.2439 2.9748 0.1908 0.9336 5.4698 1.0299 1.5520 0.8067 131.6679 7.1418 69.9985 61.0162 11.9564 80.1780 41.0495 11.8429 2.0441 15.8388 27.9638 117.0827 25.1163 8.4342 23.4605 12.7960 331.7763 18.3298 43.7377 14.4861 44.7558 16.1842 22.3365 7.7552 11.6473 17.3849 34.8347 11.8931 109.4505 95.6808 10.6798 14.0046 26.7591 209.8600 29.3026 106.3525 21.6913 66.9317 26.1106 24.9730 22.7448 4.6101 2.1155 21.5559 29.2198 43.6645 7.8366 5.1419 102.8506 17.8626 14.0366 48.8077 37.6815 12.1996 56.8019 37.0105 27.1669 7.2631 8.6744 6.7225 3.0294 89.7520 3.5521 4.6142 50.8340 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.15 -0.14 -0.07 0.07 0.20 0.02 -0.05 -0.09 0.01 -0.05 -0.02 0.00 0.07 0.01 0.01 -0.09 0.00 0.00 0.04 0.00 0.03 -0.19 0.16 -0.04 0.07 0.11 0.04 -0.01 -0.12 -0.03 0.04 0.09 0.05 -0.04 -0.16 0.01 -0.02 -0.06 -0.01 0.13 0.10 0.01 -0.17 -0.10 0.05 -0.30 0.16 0.04 -0.23 0.18 0.03 -0.12 0.28 -0.06 0.10 0.20 0.06 -0.03 -0.20 -0.01 0.03 -0.12 0.01 -0.01 0.09 0.08 -0.09 -0.26 0.01 0.22 -0.13 -0.09 0.11 0.29 -0.01 -0.02 0.00 -0.07 -0.07 -0.01 0.00 0.03 0.02 -0.07 0.10 0.15 -0.01 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