Gaussian 09 GINC-KIMIK2133 CBGUSER 000048205 EM64L-G09RevD.01 13-May-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 182.17809999999997 0 1 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.2,5.2,9.3,12.1/rA:30SO1NCCCC3CCCCC2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17435.inp" -scrdir="/scratch/" chk=000048205.chk nprocshared=8 mem=31GB #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 000048205 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 13 4 10 7 7 11 24 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 12 25 26 27 28 29 13 30 1.8501 1.8027 1.2312 1.3896 1.4442 1.0152 1.5532 1.5533 1.5468 1.5275 1.0964 1.0985 1.5275 1.0981 1.0948 1.0937 1.0952 1.0932 1.0929 1.0961 1.0929 1.4649 1.0934 1.0913 1.0923 1.093 1.093 1.2006 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 7 7 11 1 1 1 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 2 2 3 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 12 12 25 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 24 24 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 12 25 26 25 26 26 27 28 29 28 29 29 97.2647 122.1827 119.6284 118.0422 108.6793 108.6898 108.7017 108.9173 110.929 110.8683 115.849 111.2121 109.5275 108.3778 106.4007 104.8015 115.8377 108.8658 111.9803 107.389 109.2653 102.5675 123.0469 123.3484 113.6046 111.7072 109.7179 111.6788 107.6317 108.6689 107.2547 112.3078 109.0676 112.7745 106.676 108.9303 106.7576 112.04 110.6109 110.7378 108.5004 106.2016 108.587 108.6414 108.5274 110.0522 109.9368 110.1208 109.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 A52 A53 10 12 10 12 12 13 12 13 13 30 13 30 28 28 28 28 -1 -1 -2 -2 179.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9999 179.556 180.0244 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 10 10 10 4 4 4 11 11 24 24 7 7 7 24 24 24 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 10 10 10 7 7 7 7 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 5 6 7 12 25 26 2 4 2 4 27 28 29 27 28 29 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -179.1671 -60.7656 59.9999 -179.9985 -58.8007 61.6324 0.0027 179.8556 175.5119 -4.6352 -162.3669 78.1225 -41.7294 22.0558 -97.4548 142.6933 -177.8558 57.8234 -57.5434 63.8864 -60.4344 -175.8011 -58.4051 177.274 61.9073 -57.4049 -178.494 68.807 60.8463 -60.2427 -172.9417 -176.8255 62.0854 -50.6136 -120.7125 59.4351 119.8502 -60.0022 -1.2991 178.8485 55.0994 174.3744 -66.8388 -179.1253 -59.8503 58.9365 -66.8905 52.3844 171.1712 -60.8247 -178.8586 62.7187 61.0538 -56.9801 -175.4027 171.602 53.5681 -64.8546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6404 LenP2D= 21013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.30D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00156 0.00270 0.00364 0.00393 0.00409 0.00493 0.00939 0.01808 0.02412 0.02543 0.02976 0.03410 0.03756 0.03879 0.04588 0.04752 0.05310 0.05433 0.05514 0.05612 0.05639 0.06205 0.06390 0.07528 0.07715 0.07970 0.08193 0.08565 0.08821 0.10085 0.10588 0.12111 0.12792 0.13222 0.15592 0.15868 0.15998 0.16005 0.16009 0.16047 0.16070 0.16138 0.16211 0.17011 0.17351 0.17934 0.19235 0.20142 0.21481 0.22275 0.22889 0.23637 0.24008 0.26661 0.26941 0.27515 0.28171 0.29010 0.29707 0.31488 0.33399 0.33847 0.33931 0.34051 0.34146 0.34243 0.34314 0.34411 0.34460 0.34490 0.34531 0.34533 0.34602 0.34664 0.35056 0.36221 0.36673 0.37878 0.40718 0.45124 0.48107 0.84179 1.04139 RFO step: Lambda=-7.58347171D-08. 1 2 3 0.00170439 0.00000167 0.00000000 0.00000147 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.67550 3.62649 2.40467 2.60658 2.77088 1.94130 2.95642 2.92752 2.94692 2.92073 2.09083 2.09273 2.91135 2.08883 2.09241 2.08520 2.08832 2.08693 2.08829 2.08846 2.08898 2.75960 2.08704 2.08329 2.08994 2.08924 2.08253 2.33064 2.03114 1.74772 2.13925 2.03854 2.10462 1.79577 1.93205 1.93820 1.98266 1.89798 1.91464 1.99011 1.89062 1.89390 1.91268 1.90952 1.86265 2.01223 1.86615 1.89865 1.93068 1.91703 1.82963 2.14398 2.10839 2.02912 1.94868 1.91438 1.94840 1.89147 1.87815 1.88048 1.95234 1.92050 1.94346 1.87366 1.88265 1.88863 1.92635 1.86681 1.88378 1.93886 1.93798 1.90787 1.94008 1.94096 1.88051 1.89764 1.90110 1.90287 3.14810 3.14327 3.13283 3.14040 3.11802 -1.04110 1.09014 -2.82230 -0.71106 1.34012 -0.02529 3.05407 3.07408 -0.12974 -2.05573 2.11044 0.02601 1.12964 -0.98738 -3.07181 3.11243 0.97796 -1.03792 1.02307 -1.11141 -3.12729 -1.11430 3.03441 1.01853 -1.08509 3.04384 1.07668 0.92498 -1.22926 3.08676 3.05312 0.89887 -1.06829 -2.66635 0.53611 1.65295 -1.42777 -0.52502 2.67744 0.98225 3.07919 -1.12097 3.10458 -1.08167 1.00136 -1.14197 0.95497 3.03799 -1.14483 3.05732 0.96325 0.97490 -1.10614 3.08298 2.98628 0.90524 -1.18883 -0.00001 0.00000 0.00005 0.00001 0.00003 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00009 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00004 -0.00003 0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00005 -0.00011 0.00011 0.00000 0.00006 0.00022 0.00000 -0.00008 -0.00006 -0.00013 0.00000 0.00003 -0.00005 0.00004 -0.00001 -0.00002 0.00004 -0.00007 0.00002 -0.00006 0.00011 -0.00004 -0.00003 -0.00004 0.00006 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00006 0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00011 -0.00019 0.00000 0.00006 0.00007 -0.00006 -0.00007 -0.00012 0.00002 0.00010 0.00027 0.00032 0.00030 -0.00125 -0.00120 -0.00121 -0.00027 -0.00033 0.00024 0.00018 -0.00339 -0.00341 -0.00323 -0.00391 -0.00394 -0.00376 0.00078 0.00069 0.00073 0.00051 0.00043 0.00047 0.00078 0.00070 0.00073 -0.00090 -0.00079 -0.00072 -0.00072 -0.00061 -0.00055 -0.00095 -0.00084 -0.00077 -0.00020 -0.00014 -0.00024 -0.00018 -0.00002 0.00005 -0.00060 -0.00059 -0.00063 -0.00052 -0.00051 -0.00055 -0.00053 -0.00052 -0.00056 0.00059 0.00059 0.00053 0.00048 0.00047 0.00042 0.00046 0.00045 0.00040 -0.00008 -0.00002 0.00004 -0.00001 0.00010 -0.00001 0.00000 0.00011 0.00005 -0.00003 0.00001 -0.00003 0.00001 -0.00006 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00013 -0.00001 -0.00001 0.00025 0.00014 -0.00018 0.00004 -0.00004 -0.00001 0.00003 -0.00005 0.00002 0.00006 0.00002 0.00007 0.00002 0.00001 -0.00007 -0.00006 -0.00011 0.00002 0.00000 0.00000 0.00010 0.00000 -0.00010 0.00003 0.00007 -0.00005 0.00008 0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00005 -0.00001 0.00004 0.00001 -0.00005 0.00009 -0.00001 0.00004 -0.00002 -0.00005 -0.00029 0.00026 -0.00021 -0.00003 0.00007 0.00020 -0.00002 -0.00031 0.00008 -0.00003 -0.00027 -0.00036 -0.00028 -0.00051 -0.00043 -0.00045 -0.00005 -0.00009 0.00020 0.00016 0.00077 0.00082 0.00055 0.00052 0.00057 0.00030 0.00090 0.00081 0.00083 0.00097 0.00088 0.00090 0.00091 0.00083 0.00085 -0.00046 -0.00041 -0.00041 -0.00055 -0.00050 -0.00051 -0.00052 -0.00047 -0.00048 -0.00010 -0.00006 -0.00007 -0.00003 -0.00006 -0.00001 0.00078 0.00076 0.00084 0.00090 0.00088 0.00096 0.00080 0.00078 0.00086 -0.00009 -0.00009 -0.00010 -0.00015 -0.00014 -0.00015 -0.00009 -0.00009 -0.00009 -0.00020 -0.00003 0.00009 0.00000 0.00010 -0.00001 0.00006 0.00016 0.00001 -0.00007 0.00004 -0.00005 0.00003 -0.00008 -0.00006 0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00004 -0.00007 -0.00001 0.00000 -0.00004 -0.00003 0.00011 -0.00002 0.00000 0.00030 0.00004 -0.00006 0.00005 0.00002 0.00021 0.00002 -0.00013 -0.00004 -0.00008 0.00003 0.00010 -0.00003 0.00006 -0.00008 -0.00008 -0.00007 -0.00005 0.00001 -0.00006 0.00020 -0.00004 -0.00014 -0.00001 0.00014 -0.00006 0.00009 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00005 -0.00004 0.00012 -0.00005 0.00007 -0.00004 -0.00005 -0.00018 0.00008 -0.00021 0.00003 0.00014 0.00015 -0.00010 -0.00043 0.00010 0.00007 0.00000 -0.00004 0.00002 -0.00176 -0.00163 -0.00166 -0.00031 -0.00042 0.00044 0.00034 -0.00262 -0.00259 -0.00268 -0.00340 -0.00337 -0.00346 0.00168 0.00151 0.00156 0.00148 0.00131 0.00137 0.00169 0.00152 0.00158 -0.00136 -0.00119 -0.00113 -0.00128 -0.00111 -0.00105 -0.00147 -0.00131 -0.00125 -0.00030 -0.00020 -0.00032 -0.00021 -0.00008 0.00003 0.00018 0.00017 0.00021 0.00038 0.00037 0.00041 0.00027 0.00026 0.00030 0.00050 0.00050 0.00044 0.00033 0.00033 0.00027 0.00037 0.00037 0.00031 3.67530 3.62646 2.40476 2.60658 2.77098 1.94129 2.95648 2.92768 2.94693 2.92067 2.09087 2.09268 2.91138 2.08875 2.09235 2.08521 2.08829 2.08690 2.08829 2.08843 2.08895 2.75953 2.08703 2.08329 2.08990 2.08921 2.08264 2.33062 2.03113 1.74802 2.13929 2.03847 2.10467 1.79578 1.93226 1.93822 1.98253 1.89794 1.91456 1.99014 1.89073 1.89387 1.91274 1.90944 1.86257 2.01216 1.86609 1.89866 1.93062 1.91723 1.82959 2.14384 2.10838 2.02925 1.94862 1.91447 1.94838 1.89144 1.87817 1.88048 1.95233 1.92052 1.94343 1.87365 1.88262 1.88868 1.92631 1.86693 1.88372 1.93893 1.93794 1.90782 1.93990 1.94103 1.88030 1.89767 1.90124 1.90302 3.14800 3.14284 3.13293 3.14047 3.11802 -1.04114 1.09016 -2.82406 -0.71269 1.33846 -0.02561 3.05365 3.07453 -0.12941 -2.05835 2.10785 0.02333 1.12624 -0.99075 -3.07527 3.11411 0.97947 -1.03636 1.02455 -1.11010 -3.12593 -1.11260 3.03594 1.02011 -1.08645 3.04265 1.07555 0.92370 -1.23038 3.08571 3.05165 0.89756 -1.06954 -2.66665 0.53592 1.65264 -1.42798 -0.52510 2.67748 0.98243 3.07936 -1.12076 3.10495 -1.08130 1.00177 -1.14171 0.95522 3.03829 -1.14433 3.05781 0.96368 0.97523 -1.10581 3.08324 2.98665 0.90561 -1.18852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.008651 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.964177e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 13 4 10 7 7 11 24 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 12 25 26 27 28 29 13 30 1.945 1.9191 1.2725 1.3793 1.4663 1.0273 1.5645 1.5492 1.5594 1.5456 1.1064 1.1074 1.5406 1.1054 1.1073 1.1034 1.1051 1.1044 1.1051 1.1052 1.1054 1.4603 1.1044 1.1024 1.106 1.1056 1.102 1.2333 1.0748 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 7 7 11 1 1 1 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 2 2 3 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 12 12 25 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 24 24 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 12 25 26 25 26 26 27 28 29 28 29 29 100.1371 122.5699 116.7995 120.586 102.8899 110.6982 111.0508 113.5981 108.7462 109.7009 114.0249 108.3247 108.5125 109.5884 109.4073 106.7221 115.2926 106.9224 108.7845 110.62 109.8377 104.8298 122.841 120.8018 116.2599 111.6511 109.6861 111.6353 108.373 107.61 107.7438 111.8609 110.0364 111.3519 107.3529 107.8679 108.2103 110.372 106.9602 107.9324 111.0886 111.038 109.313 111.1584 111.2086 107.7455 108.7266 108.9248 109.0265 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 10 12 10 12 13 12 13 30 13 28 28 28 -1 -1 -2 180.3726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0964 179.4977 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 10 10 10 4 4 4 11 11 24 24 7 7 7 24 24 24 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 10 10 10 7 7 7 7 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 5 6 7 12 25 26 2 4 2 4 27 28 29 27 28 29 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 178.6496 -59.6507 62.4603 -161.7057 -40.7405 76.7832 -1.4491 174.9852 176.1319 -7.4338 -117.7848 120.9191 1.4904 64.7234 -56.5727 -176.0015 178.3294 56.033 -59.4687 58.6174 -63.679 -179.1807 -63.8446 173.859 58.3573 -62.1713 174.3994 61.6894 52.9976 -70.4317 176.8583 174.9309 51.5016 -61.2084 -152.7706 30.7171 94.7071 -81.8052 -30.0815 153.4062 56.2788 176.4247 -64.2268 177.8792 -61.9749 57.3736 -65.4303 54.7156 174.0641 -65.5941 175.1715 55.19 55.8575 -63.3769 176.6415 171.101 51.8666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.2,5.2,9.3,12.1/rA:30SO1NCCCC3CCCCC2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728826 0.000000 3.113447 2.304925 0.000000 1.850053 2.449970 2.458631 0.000000 2.770533 3.516770 2.990674 1.553230 0.000000 2.770782 2.809129 3.805348 1.553321 2.527789 0.000000 2.765950 1.231204 1.389565 1.546815 2.553742 2.552886 0.000000 4.205044 3.694251 3.602808 2.610496 1.527508 3.111987 3.094946 0.000000 3.205041 4.333791 5.060654 2.610435 3.081164 1.527534 3.952285 3.764451 0.000000 1.802673 3.513581 3.643703 2.741492 4.154221 3.070375 3.057729 5.351650 3.728073 0.000000 4.433310 2.836556 1.444174 3.832226 4.341613 5.032637 2.480772 4.677938 6.391774 4.636717 0.000000 2.716113 4.883326 4.765038 4.109053 5.397645 4.434971 4.424456 6.704563 4.816200 1.464857 5.616162 0.000000 3.739597 6.038394 5.800657 5.270715 6.488856 5.591935 5.582309 7.845580 5.833784 2.665494 6.555645 1.200649 0.000000 2.944911 4.445900 3.983890 2.201589 1.096412 2.782368 3.513485 2.142767 2.743147 4.472065 5.374555 5.583658 6.601834 0.000000 2.917314 3.928352 2.693512 2.181688 1.098468 3.484414 2.804622 2.118359 4.062646 4.453276 3.972717 5.563544 6.581247 1.738998 0.000000 3.748072 2.767608 4.091768 2.172960 2.746029 1.098113 2.794861 2.739172 2.131155 4.046928 5.183845 5.453964 6.626101 3.113406 3.767497 0.000000 3.057517 2.666879 4.068577 2.210097 3.497862 1.094837 2.752867 4.073638 2.153050 2.676211 5.134164 3.998652 5.139693 3.822150 4.350728 1.711057 0.000000 4.547502 3.169413 3.145320 2.858195 2.182973 3.477085 2.750255 1.093729 4.459384 5.480724 3.963385 6.872454 8.034043 3.068812 2.515932 2.997418 4.251478 0.000000 4.924371 4.719676 4.309432 3.537226 2.159086 4.109651 4.049625 1.095217 4.535236 6.255317 5.313179 7.543395 8.643933 2.469351 2.391400 3.761276 5.117289 1.766751 0.000000 4.618390 3.911006 4.373060 2.945086 2.182252 2.863248 3.566463 1.093244 3.344962 5.584181 5.444178 6.970406 8.128810 2.491735 3.046740 2.223129 3.815833 1.776771 1.762099 0.000000 3.619695 4.856500 5.310673 2.908536 2.786841 2.189758 4.337633 3.330222 1.092860 4.536392 6.684070 5.617565 6.617044 2.166280 3.763337 2.500036 3.076447 4.219280 3.892287 2.883722 0.000000 4.188469 4.844043 5.926285 3.534168 4.049372 2.151419 4.703871 4.479962 1.096054 4.394243 7.182573 5.422008 6.393366 3.733226 5.080708 2.426719 2.432674 5.123651 5.256026 3.839573 1.755886 0.000000 2.832421 4.823849 5.295401 2.929600 3.534675 2.195491 4.320929 4.526823 1.092866 3.311116 6.655228 4.140637 5.042974 3.089352 4.343714 3.067805 2.557935 5.225896 5.247046 4.279936 1.778662 1.756822 0.000000 2.804807 3.198143 1.015233 2.568786 2.797792 4.088734 2.087210 3.676274 5.119626 3.736710 2.120117 4.706999 5.665501 3.654259 2.196566 4.511794 4.494151 3.441909 4.211875 4.560860 5.251754 6.092915 5.226912 0.000000 2.415153 2.878527 3.099269 2.886746 4.354136 3.372330 2.610483 5.383523 4.376450 1.093434 3.839776 2.087557 3.184596 4.907373 4.570573 4.162187 2.883412 5.290833 6.329465 5.685173 5.167097 5.008528 4.171554 3.415885 0.000000 2.415338 3.600225 4.299020 2.915637 4.368377 2.652705 3.396134 5.423468 3.174211 1.091333 5.314936 2.056432 3.148319 4.590240 4.903478 3.609527 2.010497 5.615258 6.387022 5.438655 4.141631 3.621616 2.798545 4.512480 1.774070 0.000000 4.964904 3.863882 2.070555 4.509438 4.737139 5.847729 3.345542 5.063597 7.116384 5.400826 1.092294 6.267888 7.127011 5.729630 4.134452 6.009898 6.064067 4.369851 5.504948 5.958751 7.293163 7.978954 7.344848 2.304490 4.685391 6.173368 0.000000 4.550646 3.069363 2.069614 4.250181 5.042290 5.347852 2.892105 5.538507 6.713625 4.376217 1.092956 5.173321 6.016374 6.021913 4.736141 5.618585 5.242313 4.881618 6.256402 6.225845 7.152448 7.462073 6.862832 2.695372 3.443592 5.102263 1.789361 0.000000 5.105839 2.641137 2.088715 4.148559 4.604957 5.137321 2.680247 4.600810 6.581185 5.227575 1.092998 6.334485 7.335655 5.691227 4.394179 5.063755 5.219115 3.707873 5.258798 5.262796 6.861484 7.266841 7.000181 2.931429 4.392094 5.737043 1.791407 1.785538 0.000000 4.717743 7.075679 6.765004 6.313271 7.484755 6.631158 6.622070 8.870766 6.786602 3.730463 7.451971 2.265621 1.064972 7.549847 7.529068 7.673165 6.170788 9.072827 9.640027 9.165359 7.552712 7.312175 5.932459 6.582404 4.205348 4.167242 7.963267 6.853982 8.268261 0.000000 0.8272220 0.5410133 0.4013577 -9.94215 -9.92537 -9.91446 -9.90771 -9.89997 -9.89210 -9.88680 -9.87679 -7.68433 -5.70768 -5.70276 -5.69256 -0.96782 -0.84901 -0.78208 -0.73672 -0.68731 -0.67807 -0.65804 -0.62733 -0.58452 -0.56576 -0.54183 -0.50854 -0.48046 -0.45578 -0.44156 -0.42499 -0.41783 -0.41073 -0.40595 -0.39553 -0.38023 -0.36926 -0.36528 -0.34964 -0.33856 -0.32973 -0.32624 -0.31782 -0.31130 -0.30098 -0.28702 -0.27151 -0.24610 -0.24545 -0.22381 -0.20994 -0.18939 -0.03358 -0.00862 0.01688 0.02748 0.05130 0.07153 0.08823 0.09853 0.10393 0.10909 0.11042 0.11611 0.12785 0.13594 0.13924 0.15339 0.15713 0.16653 0.16699 0.17133 0.17592 0.17850 0.18527 0.19060 0.19474 0.20532 0.20947 0.21792 0.22324 0.23447 0.24161 0.24631 0.25341 0.26997 0.27333 0.27879 0.29425 0.29886 0.31065 0.31534 0.32874 0.35327 0.35483 0.36324 0.37817 0.38430 0.40216 0.41448 0.41854 0.42727 0.44746 0.46550 0.49441 0.50140 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3.282949 2.761062 5.435461 4.344403 1.104416 3.765257 2.124349 3.258730 4.826526 4.559702 3.999796 2.659498 5.390806 6.391925 5.695985 5.196123 4.892582 4.183116 2.771477 0.000000 2.490162 4.570966 4.289885 3.257589 4.637999 3.073595 3.871696 5.791584 3.520904 1.102430 5.441276 2.122201 3.252538 4.712408 5.083429 4.035228 2.372739 6.045685 6.721605 5.810518 4.520359 3.888855 3.072903 4.068979 1.800121 0.000000 5.006544 3.611763 2.131615 4.477808 4.752464 5.741214 3.214732 5.139228 7.066851 5.431048 1.105950 5.985426 6.678444 5.752073 4.148177 5.783655 5.901900 4.459284 5.633831 6.013932 7.282935 7.914828 7.275242 2.602002 4.722694 6.338247 0.000000 4.747563 3.629858 2.131950 4.537844 5.341229 5.590213 3.232733 5.972597 6.984888 4.522721 1.105578 4.902925 5.519004 6.265340 4.942815 5.777151 5.409879 5.376988 6.690991 6.670779 7.462592 7.714790 7.095572 2.558773 3.661236 5.437613 1.797370 0.000000 5.028159 2.382313 2.085541 4.093304 4.761892 4.963790 2.547375 4.947947 6.452359 5.042198 1.102030 5.852816 6.716188 5.819829 4.560887 4.816745 4.943221 4.134103 5.700152 5.561330 6.802763 7.114876 6.835352 3.023375 4.111214 5.749786 1.796711 1.797546 0.000000 4.795022 7.645054 6.116678 6.468150 7.498182 7.036789 6.667539 8.936093 7.471900 3.768413 6.784384 2.308153 1.074833 7.564367 7.328820 7.999165 6.507313 9.110062 9.647972 9.341335 8.275625 8.018112 6.727133 5.424820 4.292308 4.283697 7.399464 6.209035 7.553892 0.000000 0.8128065 0.5190465 0.3842915 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6379 LenP2D= 20863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -918.087973533464 -918.057007389966 0.030966143498 -918.306661457711 -0.249654067745 -918.162923987320 0.143737470392 -918.409210279905 -0.246286292586 -918.440596451300 -0.031386171394 -918.441247447774 -0.000650996474 -918.441373753577 -0.000126305803 -918.441402208870 -0.000028455294 -918.441409730895 -0.000007522024 -918.441418555080 -0.000008824185 -918.441418727375 -0.000000172295 -918.441418603591 0.000000123783 -918.441418866470 -0.000000262879 -918.441418881849 -0.000000015379 -918.441418882397 -0.000000000548 -918.441418882435 -0.000000000039 -918.441418882458 -0.000000000023 -918.441418882 18 9.154175921273e+02 -4.053769867125e+03 1.271696071749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70408043e-01 2.18929034e-01 8.19533602e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000369824 -0.007117695 0.042144644 0.007289063 0.009470516 -0.049464678 0.004464633 -0.014394785 -0.002101334 0.018878166 -0.019412891 -0.015910888 -0.001859393 0.007164020 0.011184935 0.006979939 0.000656865 -0.005287261 -0.004313438 -0.003381365 0.051534410 0.000697426 -0.001083624 -0.003803209 -0.001715944 -0.002816327 -0.003258093 -0.031834336 0.008749894 -0.018272584 -0.001960774 0.001882678 -0.000952489 0.060293187 -0.004858695 -0.011270712 -0.056589960 0.006279616 0.014318576 -0.005891794 -0.005259365 0.000056343 -0.003024816 0.005020113 0.005784090 0.006293774 0.003634726 -0.001204846 -0.004774690 0.005441699 -0.002309064 0.002174693 0.005636997 -0.004204570 0.003845812 -0.001124559 0.004957052 0.001685880 -0.004095667 -0.005802289 0.003754230 -0.002782313 0.006054947 0.000498127 -0.004049220 -0.005599621 -0.005513907 0.000824281 0.005583174 -0.003762652 -0.004457129 0.002922650 0.004590197 0.005425764 -0.003894640 0.004520710 -0.004999765 -0.005899293 0.002371607 0.005969536 0.003524152 -0.003674213 0.010729927 -0.005223525 0.003446734 0.002320473 -0.005092551 -0.006498436 0.000626295 0.001486676 0.060293187 0.014269256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.461442587028 -918.461490379552 -0.000047792525 -918.461490220392 0.000000159161 -918.461471485500 0.000018734892 -918.461470666257 0.000000819243 -918.461472009391 -0.000001343134 -918.461472200323 -0.000000190932 -918.461472203628 -0.000000003304 -918.461472204665 -0.000000001038 -918.461472204801 -0.000000000136 -918.461472204784 0.000000000018 -918.461472204789 -0.000000000005 -918.461472205 12 9.145614110879e+02 -4.020044045028e+03 1.255371615916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.088047 -18.732680 -14.026706 -10.000265 -9.957553 -9.956088 -9.927927 -9.927581 -9.914570 -9.908933 -9.898100 -9.884996 -9.882803 -7.688583 -5.712102 -5.707322 -5.697601 -0.944972 -0.842104 -0.765189 -0.732440 -0.679480 -0.672812 -0.654662 -0.624300 -0.587876 -0.562695 -0.534747 -0.504594 -0.487120 -0.451306 -0.437043 -0.422264 -0.414470 -0.408138 -0.407175 -0.391938 -0.375642 -0.364491 -0.360399 -0.341403 -0.332124 -0.328810 -0.321338 -0.315279 -0.309174 -0.299400 -0.286990 -0.269979 -0.248545 -0.246151 -0.219036 -0.212947 -0.194929 -0.042170 -0.034616 0.000571 0.002850 0.040777 0.067530 0.085246 0.093151 0.095754 0.109067 0.110412 0.121747 0.125687 0.133383 0.140314 0.146924 0.151919 0.156433 0.158072 0.165298 0.170022 0.172883 0.173991 0.181929 0.189916 0.196611 0.207819 0.212468 0.221957 0.233318 0.241188 0.245417 0.253716 0.263731 0.273787 0.275360 0.285504 0.295603 0.303601 0.308658 0.321053 0.335218 0.342340 0.353288 0.354300 0.374181 0.397809 0.404363 0.408470 0.418034 0.430341 0.453854 0.475260 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141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74109 1.22727 0.97891 1.00723 1.07119 0.90836 1.78866 1.81045 1.79470 0.21310 0.20953 0.21219 0.56570 0.84681 0.64293 0.35368 0.92708 0.55512 1.13251 0.85918 0.97094 0.86340 1.03929 1.30476 1.03407 0.33271 0.45509 0.28068 1.15916 0.83117 0.82245 0.71263 1.10241 0.95146 1.05527 0.37057 0.07668 0.28209 1.17457 0.81383 0.71326 0.72935 0.76690 0.87277 0.86335 0.09106 0.13497 0.05713 1.17431 0.81417 0.72190 0.64167 0.84979 0.92988 0.86932 0.03692 0.17948 0.15366 1.17428 0.81422 0.72099 0.64050 0.93963 0.85230 0.86999 0.21014 0.04624 0.13076 1.17457 0.81398 0.78422 0.26002 0.77325 0.88691 0.80900 0.12717 0.06440 0.05773 1.17423 0.81436 0.72256 0.70339 0.85603 0.93276 0.92052 0.13598 0.24321 0.19996 1.17423 0.81435 0.72197 0.69616 0.92438 0.86476 0.91935 0.23546 0.13910 0.21556 1.17426 0.81423 0.71558 0.81825 0.85449 0.95151 0.86741 0.11375 0.25170 0.16429 1.17423 0.81443 0.73137 0.70007 0.94810 0.78117 0.96331 0.20382 0.08435 0.21428 1.17455 0.81398 0.75813 0.26091 0.90524 0.80868 0.82056 -0.05903 0.13050 0.14579 1.17454 0.81411 0.74186 0.55538 0.93011 0.81801 0.80014 0.16996 0.23249 0.22519 0.51229 0.25227 0.51256 0.26865 0.50807 0.22867 0.51599 0.26474 0.50904 0.23902 0.51030 0.27599 0.51179 0.26425 0.51238 0.26793 0.51035 0.27171 0.50790 0.26177 0.48259 0.19961 0.50281 0.20458 0.50498 0.20612 0.51088 0.26072 0.51108 0.26214 0.50328 0.22377 0.49819 0.22445 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.146014 -0.272633 -0.363903 -0.217201 -0.371095 -0.399040 0.248747 -0.702980 -0.705324 -0.725478 -0.615144 0.240694 -0.461776 0.235448 0.218788 0.263259 0.219264 0.251944 0.213703 0.223966 0.219698 0.217932 0.230325 0.317798 0.292617 0.288895 0.228401 0.226782 0.272947 0.277353 0.00000 -3.67703324e-01 2.59392380e-01 5.58570389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9346 0.6593 1.4197 1.8231 -86.4818 -80.4555 -91.2046 -4.5389 6.2109 5.3080 -0.4345 5.5918 -5.1573 -4.5389 6.2109 5.3080 -56.8086 46.8640 -24.3306 3.7678 16.5335 16.0714 -8.8494 3.4384 -8.3917 -2.6482 -2031.7195 -1420.6117 -498.4986 -10.3618 -31.8132 132.6692 1.3855 75.6298 2.6110 -618.0051 -474.2932 -322.4797 36.6020 20.6041 24.5615 0 -918.4614722 2.168E-9 2.271E-5 -0.3230185,4.1573529,-3.8343345,-3.374568,4.6176795,3.9463776 C01 [X(C10H17N1O1S1)] -0.3677033 0.2593924 0.5585704 @ 0.000019946 0.000026394 -0.000024146 0.000033116 0.000011877 -0.000039969 -0.000011832 0.000012703 -0.000025520 -0.000036904 0.000027199 0.000049333 0.000017590 -0.000012218 -0.000014197 -0.000004052 -0.000009437 -0.000056358 -0.000044047 -0.000057472 0.000049164 -0.000008259 -0.000002013 0.000016423 0.000011126 -0.000023602 0.000009934 -0.000026122 0.000031792 0.000013571 -0.000046372 0.000096101 -0.000001349 -0.000002061 -0.000016645 0.000002346 0.000009804 -0.000023534 -0.000007840 0.000009686 -0.000004775 0.000020394 0.000001699 -0.000010502 -0.000015256 -0.000028890 -0.000004309 0.000004420 0.000026917 0.000004323 0.000010321 -0.000000694 0.000015756 0.000002506 0.000003765 0.000010093 -0.000013842 -0.000001666 0.000013199 0.000014731 -0.000000302 -0.000000112 0.000010624 0.000011713 0.000000823 0.000015634 0.000020750 0.000000900 0.000000524 0.000008392 -0.000012355 -0.000000037 -0.000009423 -0.000013489 -0.000005361 0.000004349 -0.000004378 0.000005297 -0.000003627 -0.000000784 -0.000010309 0.000002430 -0.000026668 0.000015304 0.000037638 -0.000031818 -0.000028423 0.000005333 0.000002952 0.000002082 182.17809999999997 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.2,5.2,9.3,12.1/rA:30SO1NCCCC3CCCCC2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000048205 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.2,5.2,9.3,12.1/rA:30SO1NCCCC3CCCCC2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19630.inp" -scrdir="/scratch/" chk=000048205-Freq.chk nprocshared=8 mem=31GB #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 000048205 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000057 0.118824 0.024340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.498215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.6494885230 172 392 172 54 54 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.2,5.2,9.3,12.1/rA:30SO1NCCCC3CCCCC2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060060 0.000000 3.031803 2.329285 0.000000 1.944994 2.466452 2.497568 0.000000 2.754665 3.319652 3.216335 1.564473 0.000000 2.883209 2.834410 3.759066 1.549175 2.605375 0.000000 2.897208 1.272494 1.379345 1.559442 2.539206 2.541775 0.000000 4.224071 3.323921 3.980604 2.608702 1.545585 3.136714 3.098092 0.000000 3.356265 4.333837 5.064315 2.610139 3.101867 1.540618 3.954700 3.652176 0.000000 1.919056 4.237884 3.457841 2.963049 4.310561 3.303472 3.350593 5.566969 4.001615 0.000000 4.446670 2.863770 1.466288 3.885569 4.503349 5.007500 2.496026 4.981861 6.409864 4.583067 0.000000 2.786829 5.499731 4.289120 4.264804 5.453698 4.743200 4.549104 6.818761 5.298766 1.460315 5.221645 0.000000 3.817632 6.632114 5.217820 5.431042 6.523925 5.967355 5.662210 7.936548 6.448448 2.693601 5.996359 1.233322 0.000000 2.824434 4.294613 4.142564 2.181785 1.106421 2.865272 3.491860 2.181660 2.779090 4.526480 5.501262 5.594865 6.619810 0.000000 2.863041 3.684920 2.920428 2.184988 1.107427 3.540051 2.738525 2.180071 4.116874 4.533770 4.108806 5.473630 6.427999 1.776419 0.000000 3.847562 2.468205 4.025942 2.149103 2.897261 1.105361 2.661703 2.855706 2.189696 4.236119 5.082498 5.693001 6.925066 3.339034 3.866172 0.000000 3.053647 2.973867 3.875809 2.175010 3.544928 1.107257 2.771955 4.156735 2.181127 2.777509 5.017375 4.216128 5.438724 3.838324 4.346249 1.753386 0.000000 4.613592 2.688856 3.589740 2.858819 2.205649 3.455750 2.750145 1.103439 4.325644 5.734608 4.328850 6.990597 8.109877 3.110367 2.576344 2.974253 4.316800 0.000000 4.929994 4.329793 4.741543 3.552374 2.181926 4.158982 4.055936 1.105090 4.448476 6.455874 5.667492 7.625633 8.688132 2.527561 2.478527 3.916887 5.209466 1.790954 0.000000 4.620650 3.582378 4.690196 2.920041 2.206147 2.863728 3.578676 1.104358 3.146744 5.792960 5.721086 7.138288 8.308141 2.527072 3.108634 2.385010 3.912178 1.781719 1.784573 0.000000 3.859018 4.675981 5.422864 2.942691 2.848747 2.205123 4.317827 3.136534 1.105077 4.870254 6.763265 6.139053 7.267731 2.339461 3.898761 2.532422 3.109075 3.992372 3.739967 2.529995 0.000000 4.295190 4.890487 5.908732 3.549702 4.141927 2.182108 4.723553 4.484179 1.105164 4.586838 7.182939 5.869766 7.005369 3.848167 5.184429 2.552444 2.468690 5.081599 5.289259 3.787762 1.780758 0.000000 2.890290 4.939392 5.210021 2.856802 3.375530 2.199012 4.316056 4.284331 1.105441 3.576723 6.627764 4.691234 5.753795 2.850983 4.223567 3.113982 2.592781 5.017719 4.994156 3.976038 1.786848 1.790799 0.000000 2.448664 3.217781 1.027292 2.582039 3.187883 3.987465 2.058077 4.269757 5.086555 3.115283 2.176750 3.730887 4.568835 3.930530 2.714640 4.482740 4.128359 4.108259 4.928806 5.029420 5.442964 6.012042 5.021069 0.000000 2.477706 3.489155 2.833455 2.896820 4.362281 3.282949 2.761062 5.435461 4.344403 1.104416 3.765257 2.124348 3.258730 4.826527 4.559702 3.999796 2.659498 5.390806 6.391925 5.695985 5.196123 4.892582 4.183116 2.771478 0.000000 2.490162 4.570966 4.289884 3.257588 4.637999 3.073594 3.871696 5.791583 3.520904 1.102430 5.441276 2.122202 3.252538 4.712408 5.083428 4.035228 2.372738 6.045684 6.721604 5.810517 4.520359 3.888855 3.072903 4.068979 1.800121 0.000000 5.006544 3.611763 2.131615 4.477808 4.752464 5.741215 3.214733 5.139227 7.066852 5.431048 1.105951 5.985426 6.678444 5.752074 4.148177 5.783655 5.901900 4.459283 5.633831 6.013931 7.282936 7.914829 7.275242 2.602002 4.722695 6.338247 0.000000 4.747563 3.629858 2.131950 4.537844 5.341229 5.590213 3.232733 5.972596 6.984889 4.522721 1.105578 4.902924 5.519004 6.265341 4.942814 5.777151 5.409879 5.376988 6.690991 6.670779 7.462592 7.714790 7.095572 2.558773 3.661236 5.437613 1.797371 0.000000 5.028160 2.382313 2.085541 4.093304 4.761892 4.963790 2.547375 4.947947 6.452359 5.042198 1.102030 5.852816 6.716189 5.819830 4.560886 4.816745 4.943221 4.134102 5.700151 5.561330 6.802763 7.114876 6.835352 3.023375 4.111215 5.749786 1.796710 1.797546 0.000000 4.795021 7.645054 6.116678 6.468150 7.498182 7.036788 6.667539 8.936092 7.471900 3.768412 6.784383 2.308153 1.074832 7.564367 7.328819 7.999164 6.507313 9.110061 9.647971 9.341334 8.275624 8.018111 6.727133 5.424820 4.292307 4.283697 7.399464 6.209034 7.553892 0.000000 C10H17NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.2,5.2,9.3,12.1/rA:30SO1NCCCC3CCCCC2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8128064 0.5190465 0.3842914 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= 6786 NPrTT= 33219 LenC2= 6379 LenP2D= 20863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -918.115742768997 -917.853102942078 0.262639826919 -918.267906607653 -0.414803665574 -918.280944655213 -0.013038047560 -918.405559235411 -0.124614580198 -918.455723367588 -0.050164132177 -918.460778229510 -0.005054861922 -918.461262173520 -0.000483944010 -918.461417507879 -0.000155334358 -918.461429175280 -0.000011667401 -918.461444956801 -0.000015781522 -918.461444703313 0.000000253489 -918.461445118197 -0.000000414884 -918.461445261922 -0.000000143726 -918.461445297187 -0.000000035265 -918.461445298115 -0.000000000927 -918.461445298199 -0.000000000084 -918.461445298214 -0.000000000015 -918.461445298218 -0.000000000004 -918.461445298 19 9.145615098906e+02 -4.020044130868e+03 1.255371687156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 4160749568 MDV= 4049954630 LenX= 4049954630 LenY= 4049924605 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 2.57D+02 6.78D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 9.82D+01 2.13D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 8.69D-01 2.18D-01. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 1.99D-04 2.16D-03. 45 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 3.07D-08 2.00D-05. 4 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 3.44D-12 1.41D-07. 1 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 7.02D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 410 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.517 6.032 124.419 -7.652 -3.219 106.742 305.805 11.007 183.474 -41.720 -0.810 209.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1063S 2017-05-13T11:24:34.000+02:00 -88.08805 -18.73268 -14.02670 -10.00026 -9.95755 -9.95609 -9.92792 -9.92758 -9.91457 -9.90893 -9.89810 -9.88500 -9.88280 -7.68858 -5.71210 -5.70732 -5.69760 -0.94497 -0.84210 -0.76519 -0.73244 -0.67948 -0.67281 -0.65466 -0.62430 -0.58787 -0.56270 -0.53474 -0.50459 -0.48712 -0.45130 -0.43704 -0.42226 -0.41447 -0.40813 -0.40717 -0.39194 -0.37564 -0.36449 -0.36040 -0.34140 -0.33212 -0.32881 -0.32134 -0.31528 -0.30918 -0.29940 -0.28699 -0.26998 -0.24854 -0.24615 -0.21903 -0.21294 -0.19493 -0.04217 -0.03461 0.00057 0.00286 0.04079 0.06754 0.08525 0.09315 0.09576 0.10907 0.11042 0.12175 0.12570 0.13339 0.14030 0.14694 0.15192 0.15643 0.15809 0.16530 0.17003 0.17288 0.17400 0.18193 0.18992 0.19661 0.20783 0.21247 0.22196 0.23332 0.24118 0.24543 0.25372 0.26375 0.27379 0.27537 0.28550 0.29562 0.30360 0.30867 0.32105 0.33523 0.34235 0.35329 0.35432 0.37419 0.39784 0.40436 0.40847 0.41804 0.43033 0.45385 0.47527 0.48267 0.49130 0.49499 0.52648 0.53701 0.55808 0.56880 0.58536 0.60453 0.62813 0.63535 0.64658 0.67814 0.78166 0.78215 0.80122 0.81306 0.84498 0.85871 0.88160 0.90040 0.90661 0.92331 0.93869 0.95832 0.96313 1.00403 1.02604 1.03098 1.05859 1.07029 1.08899 1.10275 1.10687 1.12700 1.13197 1.15793 1.16898 1.17573 1.19931 1.21762 1.23509 1.25554 1.31122 1.33368 1.39308 1.45843 1.75530 5.16640 5.19605 5.27583 7.47277 22.35913 22.42752 22.54643 22.57035 22.59108 22.62414 22.63847 22.66069 22.67980 22.74781 31.49358 41.58147 191.71754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.145967 -0.272692 -0.364056 -0.217411 -0.371128 -0.398792 0.249092 -0.702875 -0.705388 -0.725365 -0.615149 0.240672 -0.461768 0.235435 0.218800 0.263200 0.219226 0.251918 0.213682 0.223926 0.219696 0.217936 0.230337 0.317796 0.292583 0.288874 0.228395 0.226781 0.272957 0.277352 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.145967 -0.272692 -0.046260 -0.217411 0.083106 0.083635 0.249092 -0.013350 -0.037419 -0.143909 0.112984 0.240672 -0.184416 0.00000 4.53161260e-01 1.60753676e-01 -5.32209901e-01 1.78517338e+02 6.03214719e+00 1.24419287e+02 -7.65172867e+00 -3.21893971e+00 1.06741993e+02 -16.4832 -10.1844 -6.8349 0.0009 0.0016 0.0022 26.1533 43.4598 70.2848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6357 43.4054 70.2268 82.3343 90.4336 103.4048 111.9550 132.4052 159.5428 187.5936 197.9740 209.2075 222.0633 270.0795 284.1730 314.9782 322.0146 323.9176 349.1298 373.7967 408.0079 440.1019 557.2433 638.7686 648.9459 670.8337 681.5138 701.2877 715.6383 765.1119 792.0774 835.0569 878.6799 889.5001 928.9536 968.0027 1019.3121 1043.5813 1053.4210 1074.6481 1108.5234 1120.2629 1141.2003 1152.6773 1162.2905 1173.3957 1216.7049 1236.9073 1258.4103 1280.2649 1321.1008 1340.2368 1389.1946 1394.7564 1415.5312 1444.5647 1456.5342 1462.9890 1468.1825 1477.1887 1480.9103 1485.5540 1486.9320 1494.4375 1512.9285 1597.3315 2143.6104 2978.0528 2981.7577 2988.5067 2990.9216 3001.0557 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