Gaussian 09 GINC-KIMIK2027 CBGUSER 000099463 EM64L-G09RevD.01 28-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 158.09049999999996 0 1 AuxInfo=1/0/N:10,8,6,5,7,11,9,12,4,1,2,3/CRV:7.3,8.3,10.1,12.1/rA:27O1OO1NCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s4s7;s8;s4;s2s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3463.inp" -scrdir="/scratch/" chk=000099463.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 000099463 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 12 27 12 9 11 24 6 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 12 25 26 1.2282 1.3533 0.9809 1.225 1.3872 1.4436 1.0158 1.5317 1.5279 1.0973 1.0972 1.5289 1.0967 1.0968 1.5195 1.0967 1.0969 1.5203 1.0962 1.0963 1.0946 1.0947 1.0946 1.507 1.094 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 9 9 11 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 1 1 4 8 8 8 21 21 22 4 4 4 12 12 25 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 27 11 24 24 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 4 7 7 21 22 23 22 23 23 12 25 26 25 26 26 3 11 11 111.9911 122.0745 119.6484 118.2698 112.3757 109.7161 109.3391 109.2486 109.4748 106.514 111.2242 109.5973 109.4301 109.7049 109.6124 107.1831 113.7335 109.6595 109.6333 108.1305 107.8032 107.6907 111.4973 109.8441 109.8803 109.2162 109.073 107.2279 124.8937 123.411 111.6848 110.2612 110.9895 111.01 108.0835 108.0794 108.3112 112.9126 109.4359 107.1774 108.6107 108.5494 110.1347 123.2102 113.5729 123.2168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 11 11 24 24 9 9 9 24 24 24 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 17 17 18 18 6 6 6 19 19 19 20 20 20 4 4 25 25 26 26 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 3 11 1 7 1 7 12 25 26 12 25 26 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 4 1 4 1 4 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 0.0522 179.9701 -0.0049 178.8487 178.9959 -2.1504 90.003 -31.0985 -150.5146 -89.011 149.8874 30.4713 178.8467 -59.672 57.5938 57.0947 178.576 -64.1582 -59.3786 62.1027 179.3684 176.997 -61.8018 56.236 -60.9851 60.2161 178.2539 55.2996 176.5008 -65.4614 -178.8551 59.9325 -57.7988 59.7264 -61.486 -179.2173 -57.7089 -178.9213 63.3474 -1.1224 -179.996 -123.1735 57.9529 120.6597 -58.2139 -179.9405 -60.2038 60.3148 -58.3631 61.3736 -178.1078 58.5334 178.2701 -61.2113 0.563 -179.5191 122.1318 -57.9503 -118.1244 61.7935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4646 LenP2D= 15520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00180 0.00267 0.00356 0.00388 0.00501 0.00666 0.00915 0.02024 0.02319 0.03517 0.03535 0.03559 0.03666 0.04189 0.04417 0.04794 0.04832 0.04869 0.05369 0.05553 0.05610 0.05632 0.06490 0.08352 0.08388 0.08469 0.09384 0.10578 0.12109 0.12276 0.12322 0.12908 0.14558 0.15683 0.15959 0.16003 0.16022 0.16223 0.19485 0.21798 0.21972 0.22275 0.22578 0.23734 0.24249 0.24724 0.26358 0.28384 0.29421 0.29630 0.30057 0.30309 0.32148 0.33928 0.34008 0.34032 0.34062 0.34071 0.34104 0.34161 0.34186 0.34284 0.34297 0.34374 0.34512 0.35946 0.38907 0.40520 0.45397 0.46634 0.49194 0.50925 0.78953 0.89248 RFO step: Lambda=-1.72426609D-08. 1 2 0.00103777 0.00000080 0.00000054 0.00000032 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 A43 A44 A45 A46 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 2.40164 2.65771 1.87953 2.35495 2.61690 2.76328 1.92996 2.91809 2.92507 2.09052 2.09514 2.92167 2.09888 2.09830 2.89213 2.09534 2.09341 2.91775 2.09591 2.09542 2.08910 2.09113 2.09076 2.86525 2.09393 2.09380 1.91513 2.09912 2.12494 2.05910 1.96530 1.92344 1.91367 1.88749 1.91051 1.86032 1.97017 1.91687 1.90739 1.90504 1.90549 1.85531 1.95576 1.89557 1.92907 1.87263 1.94016 1.86701 1.97105 1.90550 1.90368 1.91292 1.91255 1.85447 2.11312 2.14650 2.02351 1.94548 1.93831 1.93660 1.88112 1.88108 1.87850 1.98130 1.93827 1.93392 1.88524 1.88747 1.83052 2.13671 1.95824 2.18824 -0.00137 3.14102 0.00963 -3.12132 -3.12374 0.02849 -3.11364 1.04135 -0.98578 0.02003 -2.10816 2.14789 -3.12469 -0.99446 1.03449 1.04940 -3.10356 -1.07461 -0.99309 1.13714 -3.11710 -2.99601 -0.93041 1.11272 -0.86646 1.19915 -3.04091 1.15379 -3.06379 -1.02066 -3.12824 1.02221 -0.99728 1.01808 -1.11466 -3.13415 -1.00316 -3.13590 1.12780 0.82838 -2.32407 -1.25078 1.87995 2.99667 -0.15578 3.14005 -1.04527 1.04338 -1.01456 1.08331 -3.11123 1.01408 3.11195 -1.08259 0.00594 -3.13483 2.16336 -0.97741 -2.14756 0.99486 0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00002 -0.00006 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00011 -0.00002 0.00004 0.00009 0.00001 -0.00006 0.00005 -0.00009 -0.00008 -0.00008 -0.00021 0.00021 0.00008 0.00052 0.00055 0.00052 0.00025 0.00027 0.00025 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00021 -0.00017 -0.00014 -0.00020 -0.00017 -0.00013 -0.00016 -0.00013 -0.00010 -0.00019 -0.00016 -0.00017 -0.00017 -0.00015 -0.00016 -0.00020 -0.00017 -0.00018 -0.00082 -0.00068 -0.00087 -0.00073 -0.00083 -0.00070 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00014 -0.00012 -0.00017 -0.00016 -0.00005 -0.00004 0.00004 0.00009 -0.00001 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00005 0.00006 -0.00003 -0.00004 0.00003 0.00002 0.00003 -0.00001 -0.00004 -0.00004 0.00002 0.00001 0.00003 -0.00006 -0.00001 0.00000 0.00011 -0.00003 0.00002 -0.00005 0.00003 -0.00010 0.00000 0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00007 -0.00003 -0.00015 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00010 -0.00023 0.00005 0.00064 0.00092 0.00157 0.00170 0.00165 0.00073 0.00086 0.00082 -0.00023 -0.00029 -0.00026 -0.00025 -0.00030 -0.00028 -0.00024 -0.00029 -0.00026 0.00045 0.00044 0.00031 0.00048 0.00047 0.00034 0.00041 0.00040 0.00028 -0.00005 -0.00008 -0.00008 -0.00003 -0.00007 -0.00006 0.00000 -0.00003 -0.00003 -0.00131 -0.00160 -0.00131 -0.00160 -0.00118 -0.00147 0.00005 0.00004 0.00005 0.00009 0.00009 0.00010 0.00011 0.00010 0.00011 -0.00025 -0.00018 -0.00026 -0.00019 -0.00027 -0.00021 0.00002 0.00011 0.00000 -0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00010 0.00002 -0.00004 -0.00001 0.00002 -0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00008 0.00002 0.00006 -0.00003 -0.00003 -0.00011 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00003 -0.00014 -0.00016 0.00012 0.00011 0.00000 -0.00005 0.00005 -0.00006 0.00002 -0.00030 -0.00015 0.00085 0.00100 0.00209 0.00224 0.00218 0.00098 0.00113 0.00106 -0.00027 -0.00032 -0.00029 -0.00029 -0.00034 -0.00030 -0.00028 -0.00033 -0.00030 0.00024 0.00026 0.00017 0.00028 0.00030 0.00021 0.00025 0.00027 0.00018 -0.00024 -0.00024 -0.00025 -0.00021 -0.00021 -0.00022 -0.00020 -0.00020 -0.00021 -0.00213 -0.00228 -0.00218 -0.00233 -0.00201 -0.00216 0.00007 0.00006 0.00006 0.00009 0.00008 0.00008 0.00011 0.00010 0.00010 -0.00039 -0.00030 -0.00043 -0.00035 -0.00033 -0.00024 2.40166 2.65783 1.87953 2.35489 2.61691 2.76326 1.92995 2.91809 2.92500 2.09053 2.09514 2.92168 2.09888 2.09831 2.89213 2.09537 2.09343 2.91775 2.09591 2.09542 2.08910 2.09114 2.09076 2.86535 2.09395 2.09376 1.91512 2.09913 2.12489 2.05913 1.96533 1.92347 1.91366 1.88747 1.91050 1.86031 1.97017 1.91687 1.90743 1.90500 1.90549 1.85532 1.95584 1.89559 1.92913 1.87260 1.94012 1.86690 1.97103 1.90552 1.90365 1.91293 1.91257 1.85447 2.11314 2.14650 2.02349 1.94549 1.93829 1.93661 1.88111 1.88108 1.87850 1.98136 1.93830 1.93378 1.88507 1.88759 1.83063 2.13671 1.95819 2.18829 -0.00143 3.14104 0.00933 -3.12148 -3.12288 0.02950 -3.11155 1.04359 -0.98360 0.02101 -2.10703 2.14896 -3.12497 -0.99479 1.03420 1.04911 -3.10390 -1.07491 -0.99337 1.13681 -3.11739 -2.99578 -0.93014 1.11290 -0.86618 1.19945 -3.04069 1.15403 -3.06352 -1.02048 -3.12847 1.02196 -0.99753 1.01787 -1.11488 -3.13437 -1.00336 -3.13611 1.12759 0.82626 -2.32635 -1.25296 1.87762 2.99466 -0.15795 3.14012 -1.04520 1.04344 -1.01447 1.08339 -3.11116 1.01419 3.11205 -1.08249 0.00555 -3.13514 2.16293 -0.97775 -2.14788 0.99461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.004940 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.477669e-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 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 12 27 12 9 11 24 6 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 12 25 26 1.2709 1.4064 0.9946 1.2462 1.3848 1.4623 1.0213 1.5442 1.5479 1.1063 1.1087 1.5461 1.1107 1.1104 1.5304 1.1088 1.1078 1.544 1.1091 1.1089 1.1055 1.1066 1.1064 1.5162 1.1081 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 9 9 11 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 1 1 4 8 8 8 21 21 22 4 4 4 12 12 25 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 27 11 24 24 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 4 7 7 21 22 23 22 23 23 12 25 26 25 26 26 3 11 11 109.7287 120.2705 121.7502 117.9777 112.6032 110.2051 109.6454 108.1452 109.4641 106.5884 112.8824 109.8288 109.2856 109.1507 109.1766 106.3014 112.0568 108.6084 110.5278 107.294 111.1627 106.972 112.9329 109.1771 109.0727 109.6025 109.5812 106.2531 121.0728 122.9854 115.9388 111.4676 111.0567 110.959 107.78 107.7778 107.6302 113.5201 111.0545 110.8055 108.0161 108.1442 104.8813 122.4243 112.1988 125.3769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 11 11 24 24 9 9 9 24 24 24 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 17 17 18 18 6 6 6 19 19 19 20 20 20 4 4 25 25 26 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 12 12 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 3 11 1 7 1 7 12 25 26 12 25 26 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 4 1 4 1 4 21 22 23 21 22 23 21 22 23 2 3 2 3 2 -0.0786 179.9669 0.5518 -178.8387 -178.9769 1.6326 -178.3984 59.6649 -56.4811 1.1478 -120.7889 123.0651 -179.0317 -56.9785 59.2719 60.1259 -177.8209 -61.5704 -56.9 65.1531 -178.5964 -171.659 -53.3083 63.7543 -49.6443 68.7064 -174.231 66.107 -175.5423 -58.4797 -179.2347 58.5681 -57.1397 58.3317 -63.8655 -179.5734 -57.4768 -179.6741 64.6181 47.4629 -133.1595 -71.6644 107.7133 171.6967 -8.9257 179.9114 -59.8893 59.7811 -58.1303 62.069 -178.2606 58.1024 178.3017 -62.0279 0.3401 -179.6128 123.9517 -56.0012 -123.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:10,8,6,5,7,11,9,12,4,1,2,3/CRV:7.3,8.3,10.1,12.1/rA:27O1OO1NCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s4s7;s8;s4;s2s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580911 0.000000 4.477963 2.268919 0.000000 2.319946 2.611820 3.612757 0.000000 2.835528 5.294420 6.879255 3.772366 0.000000 4.353725 6.484755 8.221749 4.948062 1.531718 0.000000 2.423321 4.203712 5.775452 2.406463 1.527891 2.542127 0.000000 5.229873 7.648986 9.359879 6.262203 2.525689 1.528860 3.894285 0.000000 1.228169 3.223904 4.441102 1.387244 2.551892 3.910023 1.519498 5.077378 0.000000 6.673808 8.869981 10.678824 7.468147 3.879444 2.520328 5.061988 1.520251 6.391806 0.000000 2.864550 2.394524 2.407156 1.443591 5.023007 6.309032 3.783692 7.546059 2.476947 8.820293 0.000000 3.531495 1.353289 1.225002 2.459489 5.736015 7.036844 4.580210 8.219039 3.311344 9.505683 1.507030 0.000000 2.812827 5.067469 6.745389 4.078954 1.097314 2.164327 2.154988 2.743633 2.804683 4.155308 5.202638 5.653776 0.000000 2.726630 5.794222 7.091745 4.053896 1.097203 2.159423 2.157801 2.755935 2.764591 4.172927 5.155321 6.019065 1.758525 0.000000 4.755950 6.935932 8.550450 5.071128 2.162343 1.096686 2.783113 2.161205 4.185634 2.761337 6.450670 7.357619 3.069207 2.501810 0.000000 4.804554 6.326374 8.253943 5.075540 2.160325 1.096848 2.764288 2.160145 4.202494 2.744008 6.475798 7.048947 2.518692 3.064433 1.765370 0.000000 3.121434 3.903227 5.774798 2.637240 2.159794 2.800092 1.096713 4.201071 2.132789 5.207480 4.025503 4.553894 2.485608 3.064148 3.157331 2.572659 0.000000 3.104889 4.851075 6.228506 2.634184 2.159576 2.755907 1.096869 4.184374 2.128655 5.180357 4.010767 5.049131 3.062590 2.523371 2.544703 3.060837 1.771158 0.000000 5.188130 8.018264 9.533632 6.450810 2.766974 2.162649 4.195015 1.096247 5.203068 2.147084 7.650774 8.435115 3.081621 2.543015 2.503839 3.067621 4.741676 4.394983 0.000000 5.211029 7.481716 9.250475 6.441068 2.750526 2.163122 4.172172 1.096264 5.200419 2.145263 7.656193 8.150380 2.511616 3.079859 3.068680 2.515308 4.367435 4.706777 1.765055 0.000000 7.375013 9.710833 11.494398 8.379045 4.679043 3.471181 5.984030 2.159151 7.228690 1.094625 9.690133 10.347778 4.820284 4.841585 3.762187 3.749715 6.174075 6.157288 2.473684 2.472598 0.000000 6.984616 9.246964 10.978847 7.595569 4.206413 2.781549 5.229523 2.168323 6.607643 1.094657 8.968269 9.790118 4.723206 4.397243 2.571297 3.100565 5.447745 5.115097 2.503926 3.064371 1.772104 0.000000 7.000781 8.782792 10.731851 7.587083 4.195250 2.782707 5.211195 2.168528 6.605099 1.094588 8.972488 9.544003 4.369978 4.729078 3.128013 2.553758 5.123956 5.387245 3.065757 2.500997 1.772002 1.774624 0.000000 3.208248 2.969122 4.142841 1.015846 4.020953 4.942617 2.508019 6.375753 2.085811 7.432250 2.122501 2.998642 4.445209 4.453261 4.951466 4.922598 2.466928 2.489802 6.670621 6.640201 8.413168 7.483140 7.456135 0.000000 2.562486 3.119077 2.717422 2.081282 5.086019 6.478272 4.070040 7.581706 2.615832 8.937292 1.093974 2.126078 5.246551 4.996999 6.625805 6.808239 4.544525 4.310583 7.538825 7.681160 9.735317 9.090733 9.209030 2.949561 0.000000 3.833259 3.093106 2.738884 2.052421 5.767516 6.937916 4.415516 8.256712 3.298153 9.453257 1.093610 2.125022 6.079069 5.892765 6.936620 7.080167 4.618051 4.405163 8.360205 8.466176 10.370711 9.499358 9.593046 2.309310 1.793438 0.000000 4.372466 0.980940 2.394343 3.592737 6.056634 7.218380 5.061935 8.317806 4.132738 9.523517 3.262770 1.946234 5.704055 6.594042 7.744590 6.987966 4.672553 5.767397 8.731900 8.052553 10.332106 9.968858 9.375751 3.907078 3.911038 3.890266 0.000000 3.2339075 0.2585311 0.2560381 -9.99716 -9.95635 -9.89918 -9.88219 -9.88209 -9.88096 -9.87258 -1.04538 -0.96620 -0.95633 -0.85987 -0.73468 -0.70885 -0.67974 -0.62362 -0.58967 -0.55476 -0.53379 -0.51474 -0.48339 -0.44772 -0.43549 -0.42914 -0.42208 -0.40959 -0.40122 -0.37397 -0.36320 -0.35638 -0.35460 -0.34670 -0.34176 -0.32041 -0.30991 -0.28945 -0.28572 -0.28493 -0.27601 -0.27436 -0.25335 -0.21502 -0.20584 -0.04776 -0.01346 0.02969 0.04721 0.08518 0.09441 0.10219 0.11644 0.12060 0.13297 0.14682 0.15429 0.15721 0.16689 0.17278 0.18099 0.18277 0.18460 0.18765 0.19674 0.21514 0.21822 0.23616 0.24109 0.24430 0.25192 0.25946 0.26468 0.27657 0.28576 0.29948 0.30120 0.30912 0.31566 0.33093 0.34541 0.34753 0.36160 0.36519 0.38565 0.39124 0.40517 0.44361 0.44987 0.45732 0.46770 0.48204 0.50942 0.51578 0.54409 0.54972 0.56012 0.58465 0.59661 0.61470 0.68673 0.69226 0.71055 0.73430 0.75667 0.79222 0.82385 0.83926 0.84498 0.86276 0.87430 0.90028 0.92235 0.93275 0.94391 0.99069 1.00366 1.01500 1.03370 1.07257 1.08729 1.09513 1.10546 1.11760 1.15360 1.16017 1.18796 1.20032 1.23297 1.26797 1.36672 1.41335 1.49695 1.58247 1.65729 1.69433 22.36321 22.43791 22.53598 22.57440 22.59487 22.64830 22.68663 22.69415 31.49261 41.43748 41.52224 41.55825 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 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 -18.82092 -18.76793 -18.73483 -14.02688 -10.04191 -9.99716 -9.95635 -9.89918 -9.88219 -9.88209 -9.88096 -9.87258 -1.04538 -0.96620 -0.95633 -0.85987 -0.73468 -0.70885 -0.67974 -0.62362 -0.58967 -0.55476 -0.53379 -0.51474 -0.48339 -0.44772 -0.43549 -0.42914 -0.42208 -0.40959 -0.40122 -0.37397 -0.36320 -0.35638 -0.35460 -0.34670 -0.34176 -0.32041 -0.30991 -0.28945 -0.28572 -0.28493 -0.27601 -0.27436 -0.25335 -0.21502 -0.20584 -0.04776 -0.01346 0.02969 0.04721 0.08518 0.09441 0.10219 0.11644 0.12060 0.13297 0.14682 0.15429 0.15721 0.16689 0.17278 0.18099 0.18277 0.18460 0.18765 0.19674 0.21514 0.21822 0.23616 0.24109 0.24430 0.25192 0.25946 0.26468 0.27657 0.28576 0.29948 0.30120 0.30912 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2.197757 6.652661 1.106382 9.086634 10.220739 4.473915 4.807472 3.168922 2.611042 5.138599 5.570869 3.108344 2.547321 1.786927 1.786115 0.000000 3.236738 2.164409 3.838954 1.021292 3.912369 5.009724 2.641129 6.325154 2.109306 7.515814 2.140665 2.592961 4.486666 3.915167 4.869041 5.366323 3.265226 2.272390 6.317993 6.702156 8.437034 7.466558 7.794985 0.000000 2.795373 3.170512 2.757524 2.128428 5.335077 6.709791 4.211908 7.901999 2.792110 9.252917 1.108060 2.136817 5.309907 5.484310 6.974808 6.858343 4.505782 4.549076 8.004126 7.894859 10.098862 9.488615 9.394255 2.882831 0.000000 2.744721 3.166101 2.765197 2.125284 4.965329 6.459965 4.206814 7.439750 2.767194 8.892617 1.107992 2.138436 4.967761 4.766621 6.723060 6.875580 4.876255 4.499679 7.311092 7.441850 9.627809 9.124578 9.228477 2.890939 1.756714 0.000000 5.828303 0.994604 2.413108 3.625749 6.955515 8.036313 5.756845 9.291249 5.005639 10.454157 3.291682 1.977773 7.506768 6.746773 7.743337 8.441498 6.310391 5.252529 9.125032 9.717455 11.349030 10.273729 10.805342 3.116335 3.953560 3.950525 0.000000 2.8607517 0.2411896 0.2289285 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= 146 146 146 146 146 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4571 LenP2D= 15213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.60D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.160434671245 -593.046561265438 0.113873405807 -593.396591654525 -0.350030389087 -593.338212445156 0.058379209369 -593.501493802891 -0.163281357735 -593.542465450140 -0.040971647250 -593.543547247507 -0.001081797367 -593.543894359420 -0.000347111913 -593.543901886888 -0.000007527468 -593.543932932417 -0.000031045529 -593.543932930957 0.000000001461 -593.543933000367 -0.000000069411 -593.543933024435 -0.000000024068 -593.543933032484 -0.000000008049 -593.543933032772 -0.000000000287 -593.543933032796 -0.000000000024 -593.543933032809 -0.000000000013 -593.543933033 17 5.914560475723e+02 -2.775172983543e+03 8.965048214212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73505574e-01 7.11307213e-01 1.52005919e+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 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013222961 -0.019110822 -0.045969626 -0.024288895 0.018953939 0.005524785 0.040209441 -0.003237824 -0.012693302 -0.003384004 -0.009884257 -0.000853030 0.002040279 -0.000143600 0.002576364 0.005668438 -0.002077581 -0.008195096 -0.003989074 0.000144526 -0.002580150 -0.000518061 0.001562392 0.004988413 -0.011762130 0.018006747 0.044208922 -0.006148708 -0.000059353 -0.002457644 -0.011468823 0.005124491 0.007683543 -0.006344254 -0.013578690 0.003604149 0.000935725 0.002587325 -0.005181966 0.000667609 -0.005213032 -0.002952981 -0.002037759 -0.004284058 0.006939563 -0.000645762 0.007695878 0.003761051 -0.000407171 0.007124769 0.004370725 -0.002344457 -0.002580487 0.007698515 0.001105899 -0.006932631 -0.003664714 0.002866998 0.003288691 -0.006571086 -0.007558128 0.000336166 -0.002737777 -0.002280080 -0.003547010 0.006188475 -0.000527699 0.006793441 0.003069083 -0.002440191 0.002838787 0.001321608 0.002370372 -0.004752529 -0.003730110 0.009391841 -0.005545219 0.001427002 0.007665632 0.006489943 -0.005774715 0.045969626 0.010876736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.556141899854 -593.556327290215 -0.000185390361 -593.556327621103 -0.000000330888 -593.556485541504 -0.000157920401 -593.556483474837 0.000002066668 -593.556485898451 -0.000002423614 -593.556485923320 -0.000000024869 -593.556485945906 -0.000000022586 -593.556485946313 -0.000000000408 -593.556485946589 -0.000000000276 -593.556485946596 -0.000000000007 -593.556485947 11 5.907078962643e+02 -2.735759332508e+03 8.771122285822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -18.837058 -18.788775 -18.730599 -14.033506 -10.063472 -10.000308 -9.965762 -9.908187 -9.892073 -9.889449 -9.888664 -9.879743 -1.040802 -0.961627 -0.945632 -0.851797 -0.730738 -0.707146 -0.679963 -0.622089 -0.588638 -0.555298 -0.529703 -0.514220 -0.489657 -0.451874 -0.435731 -0.430062 -0.416574 -0.411625 -0.395723 -0.380775 -0.367678 -0.366929 -0.361258 -0.344201 -0.338007 -0.322120 -0.307261 -0.299605 -0.289886 -0.285792 -0.277924 -0.275439 -0.256735 -0.223106 -0.201322 -0.071743 -0.022951 0.013612 0.062121 0.085049 0.090294 0.094512 0.107526 0.111046 0.129277 0.138663 0.143935 0.155135 0.158766 0.165238 0.169499 0.177814 0.179995 0.184057 0.186659 0.197122 0.206114 0.221451 0.226638 0.239061 0.240288 0.247680 0.254427 0.268220 0.275527 0.284332 0.290818 0.299640 0.314095 0.322504 0.332846 0.341185 0.346080 0.371939 0.390669 0.398579 0.402637 0.438366 0.441382 0.452849 0.458898 0.474117 0.483788 0.494060 0.514437 0.529172 0.554977 0.558652 0.581407 0.612013 0.647061 0.695555 0.705217 0.735992 0.764742 0.770917 0.796194 0.812364 0.833879 0.854767 0.873138 0.889794 0.908297 0.941222 0.948967 0.990186 1.000397 1.006961 1.026333 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1.131037 1.211360 1.601505 1.534418 1.738634 1.731621 1.475501 2.408685 2.547706 1.839460 2.183605 2.314039 2.429636 2.495743 1.639245 2.536830 2.565235 2.998355 2.474818 1.958478 2.281534 2.633748 2.033810 2.541787 2.237100 2.494823 2.131226 2.603812 2.750556 2.680203 2.851411 2.938343 2.930085 2.883497 2.949858 2.867116 2.993680 3.046958 2.920568 3.055421 2.751595 2.667892 2.735598 2.592001 2.582058 2.603009 2.650876 2.673263 2.621451 2.791411 2.576426 2.731223 2.706433 2.765025 3.709452 2.855501 4.740462 5.162658 5.169024 57.406172 57.408945 57.412334 57.386675 57.408993 57.394376 57.380817 57.371028 80.073966 105.854227 105.843271 105.844933 5.907078962643D+02 PT2825.900S 2017-06-28T07:16:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.226592 -0.387553 -0.224955 -0.359095 -0.359911 -0.347808 -0.582467 -0.366901 0.250585 -0.701672 -0.469904 0.207233 0.215906 0.217427 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-0.10343 0.14621 -0.18323 0.04944 0.23836 -0.07916 0.31608 -0.20959 0.04762 0.02876 -0.01720 0.00489 -0.06956 0.00510 -0.00842 -0.00903 -0.00288 -0.00674 -0.00719 0.00325 0.00400 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13252 0.85920 0.97235 0.85844 1.30097 1.04015 1.03719 0.46069 0.34578 0.26630 1.13235 0.85943 0.95189 0.88281 1.18362 1.21439 1.05165 0.42186 0.46521 0.28530 1.13256 0.85913 0.97980 0.85351 1.06383 1.06677 1.24070 0.21987 0.36929 0.43057 1.15916 0.83116 0.82586 0.70330 0.95433 1.12457 1.03720 0.11787 0.40065 0.24473 1.17430 0.81426 0.72483 0.61713 0.84343 0.87687 0.93581 0.03860 0.12639 0.21155 1.17432 0.81425 0.72528 0.61041 0.85934 0.87944 0.91154 0.04042 0.13984 0.18161 1.17426 0.81416 0.72404 0.66223 0.86685 0.89620 0.91452 0.10233 0.17424 0.20801 1.17431 0.81429 0.72456 0.60798 0.85205 0.88063 0.91710 0.04570 0.14514 0.19440 1.17458 0.81406 0.79064 0.25507 0.88073 0.76965 0.81801 0.05455 0.12847 0.06020 1.17426 0.81436 0.72499 0.68435 0.88085 0.90432 0.91390 0.16172 0.20783 0.22705 1.17423 0.81431 0.73683 0.62799 0.79239 0.95550 0.92624 0.03139 0.19124 0.13624 1.17469 0.81395 0.81151 0.24179 0.89062 0.72893 0.79958 0.09324 0.14884 0.11635 0.51008 0.25266 0.51337 0.28996 0.51384 0.30293 0.51306 0.30033 0.50740 0.26186 0.51381 0.28088 0.51400 0.29090 0.51374 0.28587 0.51125 0.27150 0.51096 0.28092 0.51086 0.27872 0.48551 0.16495 0.50160 0.21956 0.50109 0.21717 0.46870 0.13751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.273590 -0.448514 -0.216014 -0.398826 -0.363152 -0.336455 -0.536847 -0.356156 0.254041 -0.693647 -0.386349 0.180499 0.237268 0.196667 0.183235 0.186604 0.230740 0.205307 0.195103 0.200391 0.217246 0.208122 0.210415 0.349544 0.278849 0.281736 0.393784 0.00000 -2.70166741e-01 8.72059977e-01 1.49168919e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6867 2.2166 3.7915 4.4452 -79.1902 -73.0280 -72.9001 5.5915 6.8978 -0.7882 -4.1508 2.0114 2.1393 5.5915 6.8978 -0.7882 -26.2319 2.1160 10.7925 17.0470 29.3476 14.4879 40.8329 12.5638 -4.6347 9.4993 -6042.6235 -206.5671 -373.2617 264.7444 -12.6860 48.4957 -40.7437 -52.0540 -29.5585 -935.7590 -829.4228 -98.0645 30.0727 -38.8568 42.5529 0 -593.5564859 9.004E-9 1.634E-5 -3.0859947,1.4954621,1.5905326,4.1571125,5.1283397,-0.586011 C01 [X(C8H15N1O3)] -0.2701667 0.87206 1.4916892 @ -0.000013546 -0.000030672 0.000006845 -0.000014754 0.000027116 0.000023700 -0.000030549 -0.000003327 0.000014888 0.000039564 0.000012390 -0.000005696 0.000004257 0.000001580 -0.000000636 -0.000000889 -0.000000078 -0.000004307 -0.000011156 -0.000021550 -0.000003855 -0.000001168 0.000003561 0.000003437 -0.000004603 0.000003349 -0.000011916 0.000000436 0.000005816 -0.000002165 -0.000042654 -0.000059856 0.000002901 0.000080866 -0.000005618 -0.000023575 -0.000000115 -0.000008591 -0.000000551 -0.000003231 0.000003169 0.000015240 0.000000307 0.000008819 -0.000004288 0.000000998 -0.000000277 -0.000012681 0.000007436 0.000000732 -0.000010849 0.000003072 0.000007355 -0.000003253 -0.000002655 0.000003206 0.000012832 0.000000652 -0.000003631 0.000006295 -0.000002510 0.000005475 0.000004856 0.000002272 0.000015580 -0.000000699 -0.000000030 0.000002810 -0.000010434 -0.000011665 -0.000003381 -0.000008443 0.000005793 0.000012891 -0.000000456 -0.000011481 0.000007618 0.000015123 0.000005349 0.000015514 -0.000002316 158.09049999999996 AuxInfo=1/0/N:10,8,6,5,7,11,9,12,4,1,2,3/CRV:7.3,8.3,10.1,12.1/rA:27O1OO1NCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s4s7;s8;s4;s2s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000099463 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:10,8,6,5,7,11,9,12,4,1,2,3/CRV:7.3,8.3,10.1,12.1/rA:27O1OO1NCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s4s7;s8;s4;s2s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4613.inp" -scrdir="/scratch/" chk=000099463-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 000099463 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000110 0.000031 0.099247 0.032816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.3827077619 150 348 150 47 47 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:10,8,6,5,7,11,9,12,4,1,2,3/CRV:7.3,8.3,10.1,12.1/rA:27O1OO1NCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s4s7;s8;s4;s2s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851801 0.000000 5.201296 2.326032 0.000000 2.312913 2.631439 3.676178 0.000000 2.997821 6.008491 7.246210 3.665706 0.000000 4.433459 7.132247 8.599436 4.960547 1.544189 0.000000 2.464811 4.800877 6.148729 2.472658 1.547880 2.572508 0.000000 5.412057 8.394129 9.760037 6.209357 2.575182 1.546083 3.956072 0.000000 1.270894 4.011073 4.894669 1.384806 2.552921 3.927198 1.530448 5.124818 0.000000 6.822429 9.589590 11.108570 7.508967 3.955246 2.575784 5.148286 1.544009 6.464749 0.000000 2.783340 2.426574 2.457599 1.462265 4.903550 6.301257 3.841365 7.459483 2.469290 8.829400 0.000000 4.283194 1.406401 1.246187 2.491334 6.091810 7.401426 4.951904 8.600498 3.786142 9.916413 1.516228 0.000000 2.638363 6.529159 7.457919 4.002495 1.106256 2.188225 2.164782 2.832244 2.696788 4.263583 5.037329 6.383450 0.000000 3.318299 5.842709 7.069608 3.720796 1.108700 2.182865 2.183767 2.799224 2.848481 4.246250 4.866822 5.949596 1.775764 0.000000 5.018444 6.907762 8.613368 5.046847 2.186705 1.110677 2.799278 2.179597 4.260789 2.804783 6.465032 7.383967 3.105037 2.554620 0.000000 4.602827 7.524002 8.954890 5.279254 2.179460 1.110372 2.808766 2.179708 4.176752 2.798341 6.611852 7.759356 2.529442 3.097073 1.777319 0.000000 2.838967 5.369985 6.673805 3.090951 2.172722 2.751795 1.108805 4.210701 2.140246 5.213867 4.379120 5.502597 2.540183 3.089558 3.047264 2.528187 0.000000 3.355527 4.369939 6.071868 2.551087 2.196747 2.863672 1.107786 4.287488 2.189430 5.331723 4.012320 4.829966 3.090933 2.520255 2.640576 3.220942 1.781500 0.000000 5.602974 8.266571 9.626113 6.237999 2.805600 2.178773 4.240642 1.109105 5.278413 2.182458 7.434250 8.495567 3.166635 2.572380 2.530722 3.093673 4.744524 4.450076 0.000000 5.225344 8.780897 9.924248 6.419962 2.792616 2.177228 4.241486 1.108851 5.203212 2.181992 7.553794 8.815606 2.595616 3.102331 3.092520 2.534393 4.425968 4.812733 1.774282 0.000000 7.576698 10.485369 11.936831 8.387905 4.772777 3.538846 6.087820 2.203511 7.318640 1.105501 9.658060 10.768725 4.955346 4.929037 3.820328 3.815064 6.211208 6.311374 2.529944 2.529312 0.000000 7.253874 9.467093 11.161413 7.608887 4.285212 2.844402 5.308028 2.199143 6.713720 1.106578 8.988619 9.945887 4.831621 4.483400 2.620443 3.160853 5.418397 5.259936 2.549601 3.108963 1.787110 0.000000 6.962507 9.920823 11.419495 7.758119 4.275008 2.841973 5.307232 2.197757 6.652662 1.106382 9.086634 10.220739 4.473916 4.807473 3.168922 2.611042 5.138599 5.570869 3.108344 2.547321 1.786927 1.786115 0.000000 3.236738 2.164409 3.838954 1.021292 3.912369 5.009725 2.641130 6.325154 2.109306 7.515815 2.140664 2.592960 4.486666 3.915167 4.869041 5.366323 3.265226 2.272391 6.317994 6.702157 8.437034 7.466558 7.794985 0.000000 2.795373 3.170512 2.757524 2.128428 5.335077 6.709791 4.211908 7.901999 2.792109 9.252917 1.108061 2.136817 5.309906 5.484309 6.974807 6.858342 4.505782 4.549076 8.004126 7.894859 10.098861 9.488615 9.394255 2.882831 0.000000 2.744721 3.166101 2.765197 2.125284 4.965328 6.459965 4.206814 7.439750 2.767193 8.892618 1.107992 2.138437 4.967761 4.766621 6.723059 6.875580 4.876254 4.499678 7.311092 7.441850 9.627808 9.124578 9.228477 2.890939 1.756715 0.000000 5.828303 0.994604 2.413109 3.625748 6.955515 8.036314 5.756846 9.291250 5.005639 10.454158 3.291683 1.977773 7.506769 6.746773 7.743337 8.441498 6.310391 5.252530 9.125033 9.717455 11.349030 10.273730 10.805342 3.116335 3.953560 3.950525 0.000000 C8H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:10,8,6,5,7,11,9,12,4,1,2,3/CRV:7.3,8.3,10.1,12.1/rA:27O1OO1NCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s4s7;s8;s4;s2s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8607518 0.2411895 0.2289284 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= 5253 NPrTT= 26403 LenC2= 4571 LenP2D= 15213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.60D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.182088836669 -592.980691973611 0.201396863058 -593.390068954573 -0.409376980961 -593.332807433722 0.057261520850 -593.519762874563 -0.186955440841 -593.554195231950 -0.034432357387 -593.556050441762 -0.001855209811 -593.556436641062 -0.000386199300 -593.556451397616 -0.000014756555 -593.556468618402 -0.000017220786 -593.556468115441 0.000000502961 -593.556468806008 -0.000000690566 -593.556468816357 -0.000000010350 -593.556468834303 -0.000000017946 -593.556468835007 -0.000000000703 -593.556468835095 -0.000000000089 -593.556468835111 -0.000000000016 -593.556468835 17 5.907079539273e+02 -2.735759384456e+03 8.771122539320e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862859. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.76D-15 1.19D-09 XBig12= 1.27D+02 5.02D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 7.77D+01 3.74D+00. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 1.78D-01 9.43D-02. 81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 8.30D-05 1.09D-03. 42 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 8.79D-09 1.92D-05. 5 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 9.04D-13 1.20D-07. 1 vectors produced by pass 6 Test12= 5.76D-15 1.19D-09 XBig12= 2.32D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.041 -1.298 97.726 -3.558 -3.569 74.866 186.086 -2.284 187.386 -10.484 -9.953 121.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.900S 2017-06-28T07:19:59.000+02:00 -18.83706 -18.78877 -18.73060 -14.03350 -10.06347 -10.00031 -9.96576 -9.90819 -9.89207 -9.88945 -9.88866 -9.87974 -1.04080 -0.96163 -0.94563 -0.85180 -0.73074 -0.70714 -0.67996 -0.62209 -0.58864 -0.55530 -0.52970 -0.51422 -0.48966 -0.45187 -0.43573 -0.43006 -0.41657 -0.41162 -0.39572 -0.38077 -0.36768 -0.36693 -0.36126 -0.34420 -0.33801 -0.32212 -0.30726 -0.29961 -0.28989 -0.28579 -0.27792 -0.27544 -0.25674 -0.22310 -0.20132 -0.07174 -0.02295 0.01361 0.06212 0.08505 0.09029 0.09452 0.10753 0.11105 0.12928 0.13866 0.14394 0.15513 0.15876 0.16523 0.16950 0.17782 0.18000 0.18405 0.18666 0.19712 0.20612 0.22145 0.22663 0.23906 0.24029 0.24767 0.25446 0.26822 0.27553 0.28431 0.29083 0.29964 0.31409 0.32250 0.33284 0.34118 0.34606 0.37194 0.39067 0.39858 0.40266 0.43837 0.44138 0.45286 0.45891 0.47412 0.48379 0.49406 0.51445 0.52917 0.55498 0.55866 0.58141 0.61202 0.64707 0.69555 0.70523 0.73599 0.76478 0.77093 0.79620 0.81237 0.83389 0.85477 0.87314 0.88979 0.90830 0.94122 0.94897 0.99019 1.00040 1.00696 1.02633 1.04115 1.06469 1.08294 1.08768 1.12659 1.14552 1.15862 1.17900 1.19084 1.21374 1.24346 1.34759 1.41707 1.47215 1.55958 1.65230 1.69824 22.35810 22.42810 22.53239 22.55981 22.59277 22.63690 22.66657 22.67725 31.48117 41.41895 41.50478 41.56446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.273578 -0.448529 -0.216006 -0.398798 -0.363130 -0.336412 -0.536855 -0.356105 0.253996 -0.693663 -0.386348 0.180494 0.237249 0.196673 0.183215 0.186592 0.230750 0.205297 0.195090 0.200374 0.217247 0.208121 0.210415 0.349525 0.278844 0.281743 0.393795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.273578 -0.054734 -0.216006 -0.049272 0.070793 0.033395 -0.100808 0.039359 0.253996 -0.057880 0.174239 0.180494 0.00000 -1.85971649e-01 -1.71804349e+00 2.68979599e-01 1.40041489e+02 -1.29781462e+00 9.77258020e+01 -3.55780510e+00 -3.56943395e+00 7.48657950e+01 -19.0658 -5.3210 0.0008 0.0010 0.0011 3.2211 8.3700 31.7692 35.8577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.8365 30.6586 35.5171 44.2625 77.6569 90.9656 121.2445 138.0147 176.4239 216.9148 227.2178 267.2518 286.4305 381.6570 419.1781 489.6653 511.6661 544.0859 581.2363 613.0024 652.5292 712.9657 725.5039 755.8110 818.0032 839.1311 891.0441 945.5603 953.5801 978.3159 1005.8773 1055.5851 1075.2513 1078.5823 1084.7730 1111.9432 1136.1775 1194.3046 1207.5814 1219.4419 1243.5597 1262.9339 1285.7585 1291.3004 1297.4417 1309.4049 1329.2969 1349.9611 1354.3386 1388.1273 1446.9470 1457.3867 1464.5300 1469.9796 1476.0949 1477.0143 1480.4782 1487.8758 1609.2134 1684.3043 2951.2710 2968.8735 2971.8936 2973.7574 2982.6720 2988.9904 2994.2702 3022.2960 3024.3121 3028.5027 3059.1818 3069.1209 3071.7679 3530.5153 3561.8262 3.1379 2.6178 3.4063 6.9925 3.5524 2.4673 1.9673 3.7303 2.8714 4.2538 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