Gaussian 09 GINC-KIMIK2032 CBGUSER 000103796 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,11,10,9,7,4,5,3,13,8,6,2,1/CRV:1.3,5.3,9.3,10.3,11.3,13.1/rA:31O1CCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s6;s9;s8;s8;s1s10;s2;s3;s3;s4;s4;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9680.inp" -scrdir="/scratch/" chk=000103796.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 000103796 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 16 12 12 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 1 15.9949146 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 3 5 8 14 4 15 16 6 17 18 7 19 20 7 9 21 11 12 10 22 23 13 24 25 26 27 28 29 30 31 1.2262 1.533 1.5379 1.499 1.0998 1.532 1.0982 1.0973 1.5076 1.0966 1.097 1.5013 1.0977 1.0966 1.3439 1.5 1.0869 1.4999 1.3412 1.5211 1.0986 1.0973 1.5103 1.0957 1.0958 1.0949 1.0949 1.0952 1.0853 1.0843 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 5 5 8 2 2 2 4 4 15 3 3 3 6 6 17 2 2 2 7 7 19 4 4 7 5 5 6 2 2 11 6 6 6 10 10 22 9 9 9 13 13 24 8 8 8 26 26 27 8 8 29 1 1 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 8 14 8 14 14 4 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 9 9 6 21 21 11 12 12 10 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 30 10 31 31 110.1532 111.276 107.5237 110.8999 107.8094 109.0485 111.2669 110.7278 110.667 108.3741 109.0941 106.5653 113.6804 108.1529 109.1757 110.061 108.546 107.0146 113.3735 108.8227 112.2006 108.5787 107.1087 106.4779 121.8803 116.1818 121.9378 123.7358 116.5405 119.7214 116.1647 121.9057 121.9295 111.5737 109.8104 110.1346 109.3008 110.6587 105.1628 112.2242 110.987 110.8215 107.3786 107.1957 108.0338 110.3208 110.3227 112.1111 108.6132 107.675 107.6763 120.9995 122.2818 116.7184 124.7678 120.3611 114.8697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5 5 5 8 8 8 14 14 14 3 3 3 8 8 8 14 14 14 3 3 5 5 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 2 2 19 19 20 20 4 4 9 9 4 4 4 7 7 7 2 2 2 12 12 12 2 2 11 11 6 6 6 22 22 22 23 23 23 9 9 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 4 15 16 4 15 16 4 15 16 7 19 20 7 19 20 7 19 20 11 12 11 12 11 12 6 17 18 6 17 18 6 17 18 7 9 7 9 7 9 6 21 6 21 6 21 5 21 5 21 10 22 23 10 22 23 26 27 28 26 27 28 29 30 29 30 13 24 25 13 24 25 13 24 25 1 31 1 31 1 31 58.8451 -61.7491 -179.6894 -177.7394 61.6664 -56.2739 -58.3831 -178.9773 63.0824 -43.5817 -164.5137 77.92 -167.2162 71.8519 -45.7144 73.4689 -47.463 -165.0293 118.4675 -61.5613 -118.5442 61.427 0.024 179.9952 -43.6582 -166.2036 77.6893 78.3118 -44.2336 -160.3407 -166.0367 71.4179 -44.6893 13.5013 -166.61 134.9895 -45.1218 -108.1968 71.6919 14.099 -165.3416 135.1684 -44.2723 -110.2144 70.345 1.6369 -178.9394 -178.2454 1.1784 -87.8289 150.8243 35.472 92.0597 -29.2871 -144.6394 -60.0174 59.9897 179.9876 120.0114 -119.9815 0.0164 -179.961 0.2331 0.0085 -179.7974 179.9567 -59.8901 60.1512 -58.4011 61.7521 -178.2066 56.9541 177.1073 -62.8514 2.0148 -178.4185 -120.2125 59.3542 123.9119 -56.5214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6019 LenP2D= 20345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.41D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00199 0.00258 0.00275 0.00304 0.00556 0.00593 0.01170 0.01238 0.01862 0.02002 0.02871 0.02940 0.03181 0.03548 0.03746 0.04003 0.04120 0.04448 0.04854 0.04958 0.05087 0.05330 0.05552 0.05614 0.05754 0.06294 0.07078 0.07196 0.07743 0.07998 0.09057 0.09333 0.09482 0.09655 0.09911 0.11838 0.13030 0.13052 0.13495 0.15370 0.15879 0.15914 0.15985 0.16058 0.16146 0.16390 0.18498 0.19497 0.21176 0.21975 0.22668 0.22992 0.23466 0.25244 0.26825 0.28040 0.28433 0.28661 0.29977 0.31253 0.31341 0.32353 0.32788 0.33122 0.33507 0.33728 0.33881 0.33932 0.33971 0.33991 0.34017 0.34057 0.34144 0.34226 0.34230 0.34264 0.34444 0.34692 0.35068 0.35388 0.35435 0.36601 0.39082 0.55280 0.58337 0.87520 RFO step: Lambda=-1.00170857D-08. 1 2 3 0.00160830 0.00000177 0.00000000 0.00000146 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.37059 2.94719 2.92340 2.89436 2.10466 2.92138 2.09336 2.08973 2.88318 2.09740 2.10101 2.86988 2.09452 2.09872 2.57403 2.87380 2.07903 2.87618 2.57123 2.92316 2.08874 2.09579 2.86824 2.10055 2.10069 2.09246 2.09425 2.08485 2.07212 2.06839 2.12148 1.89336 1.95741 1.85719 2.00660 1.87532 1.86623 1.93325 1.89088 1.93580 1.91834 1.91504 1.86929 1.96692 1.91679 1.90833 1.90634 1.91667 1.84482 1.96299 1.91669 1.91803 1.91906 1.89805 1.84525 2.11275 2.04528 2.12506 2.17411 2.03390 2.07512 2.01155 2.16448 2.10711 1.97220 1.92677 1.92551 1.89671 1.88592 1.85233 1.99667 1.93450 1.94762 1.87904 1.86682 1.82986 1.94960 1.93191 1.94851 1.86167 1.88209 1.88654 2.11407 2.14140 2.02770 2.18238 2.10099 1.99981 1.10005 -1.00529 -3.05221 -2.94789 1.22996 -0.81696 -0.91302 -3.01836 1.21790 -0.80599 -2.94916 1.31121 -3.01304 1.12698 -0.89584 1.19525 -0.94792 -2.97073 1.26400 -1.88783 -2.84538 0.28597 -0.76542 2.36593 -0.81755 -2.94715 1.31922 1.27140 -0.85820 -2.87501 -2.96057 1.19302 -0.82380 0.25799 -2.86843 2.39348 -0.73294 -1.87408 1.28268 0.27171 -2.88096 2.41354 -0.73913 -1.85687 1.27365 0.02094 -3.10934 -3.13653 0.01638 -1.10948 3.04560 1.00378 2.04739 -0.08071 -2.12253 -1.02279 1.04898 -3.13177 2.12867 -2.08274 0.01969 3.13720 -0.01155 -0.01516 3.11927 -3.12669 -0.99832 1.03413 -0.98179 1.14658 -3.10416 1.02094 -3.13387 -1.10143 -0.03170 3.10939 -2.19013 0.95096 2.13443 -1.00767 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00019 0.00003 -0.00002 0.00006 0.00008 -0.00001 0.00001 -0.00006 0.00002 0.00002 -0.00007 -0.00001 0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00006 0.00000 0.00003 -0.00007 0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00007 0.00017 -0.00004 -0.00003 -0.00005 -0.00012 0.00007 0.00010 -0.00002 0.00001 -0.00016 0.00000 0.00005 -0.00002 -0.00014 0.00011 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00011 -0.00012 0.00000 -0.00005 0.00009 -0.00004 0.00006 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0.00005 0.00007 -0.00005 -0.00003 -0.00008 0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00019 -0.00030 -0.00038 -0.00013 -0.00024 -0.00032 -0.00017 -0.00029 -0.00036 0.00022 0.00009 0.00012 0.00005 -0.00008 -0.00005 0.00023 0.00010 0.00013 -0.00202 -0.00217 -0.00189 -0.00204 -0.00203 -0.00218 -0.00008 -0.00022 -0.00014 0.00009 -0.00005 0.00003 0.00002 -0.00011 -0.00003 0.00028 0.00041 0.00033 0.00046 0.00042 0.00054 -0.00001 -0.00010 0.00007 -0.00001 0.00006 -0.00002 -0.00026 -0.00018 -0.00039 -0.00031 0.00059 0.00058 0.00070 0.00071 0.00070 0.00083 -0.00273 -0.00268 -0.00262 -0.00259 -0.00254 -0.00248 0.00031 0.00039 0.00016 0.00023 -0.00143 -0.00175 -0.00189 -0.00147 -0.00180 -0.00194 -0.00153 -0.00185 -0.00199 0.00164 0.00153 0.00193 0.00182 0.00206 0.00195 2.37059 2.94707 2.92339 2.89438 2.10470 2.92142 2.09336 2.08972 2.88313 2.09740 2.10102 2.86982 2.09451 2.09875 2.57403 2.87379 2.07905 2.87618 2.57124 2.92308 2.08873 2.09582 2.86817 2.10063 2.10064 2.09248 2.09425 2.08484 2.07213 2.06838 2.12150 1.89341 1.95753 1.85719 2.00654 1.87528 1.86614 1.93330 1.89098 1.93578 1.91835 1.91488 1.86931 1.96693 1.91676 1.90821 1.90645 1.91669 1.84483 1.96304 1.91668 1.91799 1.91914 1.89797 1.84524 2.11269 2.04537 2.12502 2.17416 2.03386 2.07511 2.01165 2.16446 2.10703 1.97233 1.92667 1.92551 1.89670 1.88593 1.85228 1.99677 1.93435 1.94778 1.87883 1.86702 1.82975 1.94964 1.93198 1.94846 1.86165 1.88200 1.88657 2.11404 2.14141 2.02772 2.18242 2.10098 1.99979 1.09986 -1.00559 -3.05259 -2.94802 1.22972 -0.81728 -0.91319 -3.01865 1.21754 -0.80577 -2.94907 1.31133 -3.01299 1.12690 -0.89588 1.19547 -0.94782 -2.97061 1.26198 -1.89000 -2.84727 0.28393 -0.76746 2.36375 -0.81763 -2.94736 1.31909 1.27149 -0.85825 -2.87498 -2.96054 1.19291 -0.82383 0.25828 -2.86802 2.39381 -0.73248 -1.87366 1.28322 0.27170 -2.88105 2.41361 -0.73914 -1.85681 1.27363 0.02067 -3.10952 -3.13692 0.01607 -1.10890 3.04618 1.00448 2.04811 -0.08000 -2.12170 -1.02552 1.04629 -3.13439 2.12609 -2.08528 0.01722 3.13752 -0.01117 -0.01500 3.11950 -3.12812 -1.00007 1.03224 -0.98327 1.14479 -3.10609 1.01941 -3.13572 -1.10342 -0.03006 3.11092 -2.18820 0.95278 2.13649 -1.00571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.008810 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.819954e-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 R27 R28 R29 R30 R31 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 3 5 8 14 4 15 16 6 17 18 7 19 20 7 9 21 11 12 10 22 23 13 24 25 26 27 28 29 30 31 1.2545 1.5596 1.547 1.5316 1.1137 1.5459 1.1078 1.1058 1.5257 1.1099 1.1118 1.5187 1.1084 1.1106 1.3621 1.5207 1.1002 1.522 1.3606 1.5469 1.1053 1.109 1.5178 1.1116 1.1116 1.1073 1.1082 1.1033 1.0965 1.0945 1.1226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 5 5 8 2 2 2 4 4 15 3 3 3 6 6 17 2 2 2 7 7 19 4 4 7 5 5 6 2 2 11 6 6 6 10 10 22 9 9 9 13 13 24 8 8 8 26 26 27 8 8 29 1 1 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 8 14 8 14 14 4 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 9 9 6 21 21 11 12 12 10 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 30 10 31 31 108.4814 112.1512 106.4093 114.9696 107.4478 106.9271 110.7671 108.3394 110.9132 109.9128 109.7238 107.1026 112.6961 109.8238 109.3393 109.2252 109.8173 105.7005 112.4711 109.8182 109.8949 109.9543 108.7503 105.7248 121.0516 117.1856 121.7568 124.5672 116.5341 118.8957 115.2535 124.0156 120.7283 112.9986 110.3959 110.3234 108.6734 108.055 106.1307 114.4011 110.8389 111.5903 107.661 106.9608 104.8433 111.7037 110.6905 111.6412 106.6659 107.8357 108.0906 121.1272 122.693 116.1786 125.0414 120.3781 114.5805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 5 5 5 8 8 8 14 14 14 3 3 3 8 8 8 14 14 14 3 3 5 5 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 2 2 19 19 20 20 4 4 9 9 4 4 4 7 7 7 2 2 2 12 12 12 2 2 11 11 6 6 6 22 22 22 23 23 23 9 9 24 24 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 4 15 16 4 15 16 4 15 16 7 19 20 7 19 20 7 19 20 11 12 11 12 11 12 6 17 18 6 17 18 6 17 18 7 9 7 9 7 9 6 21 6 21 6 21 5 21 5 21 10 22 23 10 22 23 26 27 28 26 27 28 29 30 29 30 13 24 25 13 24 25 13 24 25 1 31 1 31 1 63.028 -57.599 -174.8789 -168.9017 70.4714 -46.8085 -52.3123 -172.9393 69.7808 -46.18 -168.9742 75.127 -172.6346 64.5711 -51.3277 68.4826 -54.3117 -170.2105 72.422 -108.1645 -163.0285 16.3849 -43.8555 135.558 -46.842 -168.8591 75.5859 72.8459 -49.1712 -164.7262 -169.628 68.3549 -47.2001 14.7819 -164.3489 137.1363 -41.9945 -107.3769 73.4923 15.5679 -165.0667 138.2856 -42.349 -106.3906 72.9748 1.1995 -178.152 -179.7098 0.9387 -63.5687 174.5001 57.5122 117.307 -4.6241 -121.612 -58.6015 60.1021 -179.4372 121.964 -119.3323 1.1284 179.7485 -0.662 -0.8687 178.7209 -179.1464 -57.1993 59.2512 -56.2526 65.6945 -177.8551 58.4953 -179.5576 -63.1072 -1.8162 178.1547 -125.4851 54.4858 122.294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,11,10,9,7,4,5,3,13,8,6,2,1/CRV:1.3,5.3,9.3,10.3,11.3,13.1/rA:31O1CCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s6;s9;s8;s8;s1s10;s2;s3;s3;s4;s4;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.136596 0.000000 6.619177 1.532993 0.000000 5.149931 2.529993 1.532018 0.000000 6.607582 1.537901 2.517882 2.974329 0.000000 4.302124 2.889367 2.544656 1.507612 2.510195 0.000000 5.134129 2.539866 2.860306 2.493847 1.501284 1.343942 0.000000 8.614209 1.498978 2.502929 3.860735 2.501366 4.332514 3.839730 0.000000 2.813869 4.377373 3.899976 2.553125 3.896669 1.499997 2.487769 5.831294 0.000000 2.428303 5.014044 4.732698 3.333064 4.654222 2.498351 3.330466 6.512341 1.521127 0.000000 9.553150 2.545458 3.614713 4.857859 3.614318 5.401747 4.930720 1.499879 6.863046 7.289336 0.000000 9.223361 2.484090 3.070500 4.511275 3.064911 4.938407 4.389516 1.341161 6.409883 7.318067 2.485176 0.000000 1.226225 6.503536 6.122323 4.654355 6.073846 3.845905 4.668226 8.001607 2.516458 1.510266 8.798623 8.757139 0.000000 7.060155 1.099753 2.138874 2.724660 2.146898 3.095794 2.876542 2.128951 4.461950 4.758911 2.537875 3.366323 6.266900 0.000000 6.916427 2.178928 1.098174 2.147961 2.783074 2.928845 3.139930 2.779091 4.202006 5.296815 4.116076 2.836886 6.597325 3.063293 0.000000 7.283113 2.177480 1.097269 2.156590 3.479351 3.463002 3.904536 2.735847 4.700636 5.380924 3.532311 3.344913 6.738315 2.499555 1.759856 0.000000 5.035074 3.452767 2.143940 1.096613 3.867391 2.147012 3.279054 4.634462 2.719626 3.665553 5.702835 5.082095 4.748048 3.761448 2.354450 2.541047 0.000000 5.171469 2.911677 2.157447 1.097011 3.567087 2.128005 3.116314 4.236740 2.890720 3.154505 4.936867 5.112329 4.477584 2.680585 3.033896 2.385254 1.763525 0.000000 7.075130 2.158567 3.448195 3.862354 1.097698 3.275300 2.123416 2.832579 4.531305 5.036753 3.582774 3.521246 6.442417 2.381330 3.825636 4.296067 4.836653 4.258079 0.000000 7.130372 2.200459 2.939852 3.581871 1.096567 3.124607 2.103551 2.681681 4.433500 5.414787 3.982423 2.729204 6.752861 3.068992 2.785423 3.911890 4.278738 4.366271 1.757910 0.000000 4.955405 3.512754 3.939858 3.481933 2.212149 2.106208 1.086948 4.702391 2.696565 3.427770 5.746003 5.172877 4.571197 3.786331 4.129988 4.990913 4.169995 4.047453 2.457525 2.586978 0.000000 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3.230600 8.606602 2.507274 4.429562 3.353693 5.569461 4.488316 4.238851 4.752924 6.160462 7.499082 7.464719 6.759368 6.763366 1.777107 0.000000 10.648913 3.532682 4.195704 5.569009 4.761748 6.382670 6.053660 2.184539 7.867937 8.357495 1.103253 2.628169 9.871535 3.722250 4.554053 3.788565 6.274709 5.624798 4.906058 4.939294 6.960601 8.475571 8.317605 8.151207 8.027280 1.786497 1.790157 0.000000 10.692214 3.553643 4.472120 5.911990 4.069842 6.285849 5.557971 2.143878 7.794986 8.647196 2.730366 1.096521 10.127695 4.207607 4.390595 4.580413 6.630718 6.342162 4.094857 3.777387 6.242049 8.153513 8.229333 8.480849 8.587667 3.517892 3.494321 2.382030 0.000000 9.341762 2.830220 3.818429 5.042384 2.661635 5.034793 4.102477 2.158287 6.471056 7.506853 3.524248 1.094547 8.914692 3.699511 3.574461 4.365043 5.778622 5.674865 2.738362 2.093278 4.631830 6.665238 6.916408 7.384638 7.640734 4.208186 4.174982 3.722505 1.859939 0.000000 2.063579 7.280093 6.810913 5.294651 7.093728 4.784773 5.757051 8.778267 3.575751 2.231960 9.276425 9.783927 1.122639 6.836267 7.381644 7.295956 5.272878 4.913412 7.511507 7.866605 5.794131 3.830261 3.848842 2.509901 2.519066 9.037457 8.996491 10.378907 10.824532 9.713844 0.000000 2.4080913 0.2831176 0.2675320 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= 162 162 162 162 163 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5991 LenP2D= 20184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.43D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.167372543017 -542.285268924396 -0.117896381379 -542.414184954421 -0.128916030025 -541.714495204054 0.699689750366 -542.420214737511 -0.705719533456 -542.499171543790 -0.078956806280 -542.499588965088 -0.000417421298 -542.499670630336 -0.000081665247 -542.499674672552 -0.000004042216 -542.499558717042 0.000115955510 -542.499558897965 -0.000000180923 -542.499558886622 0.000000011343 -542.499559015335 -0.000000128714 -542.499559024582 -0.000000009246 -542.499559025417 -0.000000000835 -542.499559025447 -0.000000000030 -542.499559025454 -0.000000000007 -542.499559025 17 5.404127171305e+02 -2.798186304229e+03 9.469355370698e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04579432e-01 -2.84880938e-01 1.01217065e+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 28 29 30 31 8 6 6 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 1 0.021529079 0.006271416 -0.035657947 0.004893194 0.002085038 -0.005445114 0.006667824 -0.003722482 -0.002005530 -0.004359854 -0.000075797 0.001529668 0.007078374 0.003870368 0.003203826 0.002650525 -0.008183036 -0.006669525 -0.005281972 0.003829393 0.003811201 -0.005870891 -0.002078750 0.009155949 -0.002323115 0.007905265 -0.007450739 0.010990175 -0.003175834 -0.006257622 -0.005858281 0.000421445 -0.001702339 -0.008938012 0.002573753 -0.009820840 -0.017006605 -0.004359637 0.026359515 0.002486011 -0.001360969 0.005806361 -0.003544718 0.003644222 -0.003990392 -0.004545603 -0.004831422 0.000966558 0.005768789 -0.004121842 -0.004118101 0.003086423 -0.007335913 0.006312816 -0.003954175 0.005905795 0.004138699 -0.008365607 0.001155048 -0.004551140 0.004937351 0.007867284 -0.000700897 0.003147064 0.004397201 -0.000219733 0.003867981 -0.005273480 -0.001712929 -0.004116968 0.003674643 0.007265662 -0.003587091 -0.005930882 0.007135962 0.002330649 -0.006710511 0.005345175 0.002533236 0.002811941 0.007975994 -0.005847886 0.000320159 -0.000971776 -0.007206080 0.000426101 -0.001871548 0.003356293 0.002159766 -0.007064722 0.005483892 -0.002158283 0.011203507 0.035657947 0.007392784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.510063413002 -542.510100457424 -0.000037044422 -542.510025394092 0.000075063332 -542.510025194880 0.000000199212 -542.510025606511 -0.000000411631 -542.510025659503 -0.000000052991 -542.510025664066 -0.000000004563 -542.510025664990 -0.000000000924 -542.510025665042 -0.000000000052 -542.510025665036 0.000000000006 -542.510025665 10 5.395911931731e+02 -2.775102334285e+03 9.358378040046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 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 -18.770015 -9.992323 -9.915472 -9.909988 -9.904925 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3.3147 -98.9687 -77.3226 -78.3435 -1.6332 8.3449 -1.9717 -14.0905 7.5557 6.5348 -1.6332 8.3449 -1.9717 -116.2800 -0.6889 0.5608 14.1351 -18.8430 48.3389 16.6274 -1.2919 -4.4952 3.8477 -5387.8243 -475.5579 -320.8038 -7.9769 184.9349 36.7603 60.9767 -23.8272 67.8677 -846.0956 -793.5127 -133.9392 -8.7803 -5.6770 -0.8703 0 -542.5100257 8.428E-9 1.036E-5 -10.4759178,5.6174843,4.8584335,-1.2142764,6.2042315,-1.4659057 C01 [X(C12H18O1)] -0.7879727 -0.4426608 0.9401448 @ 0.000006082 0.000012263 -0.000004058 0.000013129 -0.000009675 -0.000011238 -0.000015311 0.000018549 0.000003758 0.000017589 0.000007182 -0.000001494 0.000010012 -0.000000895 0.000008397 -0.000001504 -0.000009470 -0.000004988 -0.000014627 -0.000015926 -0.000010371 -0.000006779 0.000000799 -0.000002726 -0.000004754 -0.000007280 0.000018417 0.000024912 -0.000014719 -0.000039695 -0.000000391 0.000008607 -0.000001644 -0.000002534 -0.000007823 -0.000006815 -0.000020576 0.000004255 0.000004395 0.000000758 0.000005564 0.000005541 0.000001453 -0.000012431 0.000006321 0.000003888 -0.000004149 0.000015217 -0.000000899 -0.000005844 0.000012183 -0.000006075 0.000004664 0.000012834 -0.000007823 -0.000004506 -0.000013083 0.000001036 -0.000006867 -0.000013516 -0.000001168 0.000002834 -0.000007297 -0.000011068 0.000001713 -0.000001439 0.000009726 0.000003097 -0.000006320 0.000001925 0.000024180 0.000004667 -0.000007598 0.000023186 0.000019022 0.000003167 -0.000005146 0.000008292 0.000004732 0.000003058 0.000004702 0.000002074 -0.000001448 0.000006346 -0.000000866 -0.000011672 -0.000001902 -0.000001149 -0.000012557 -0.000008456 0.000002641 0.000010454 0.000004952 160.12779999999998 AuxInfo=1/0/N:12,11,10,9,7,4,5,3,13,8,6,2,1/CRV:1.3,5.3,9.3,10.3,11.3,13.1/rA:31O1CCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s6;s9;s8;s8;s1s10;s2;s3;s3;s4;s4;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000103796 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,11,10,9,7,4,5,3,13,8,6,2,1/CRV:1.3,5.3,9.3,10.3,11.3,13.1/rA:31O1CCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s6;s9;s8;s8;s1s10;s2;s3;s3;s4;s4;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30476.inp" -scrdir="/scratch/" chk=000103796-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 000103796 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 16 12 12 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 1 15.9949146 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000240 0.000061 0.083216 0.026298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.995822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.1632962897 166 384 166 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,11,10,9,7,4,5,3,13,8,6,2,1/CRV:1.3,5.3,9.3,10.3,11.3,13.1/rA:31O1CCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s6;s9;s8;s8;s1s10;s2;s3;s3;s4;s4;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.278596 0.000000 6.711184 1.559587 0.000000 5.231289 2.555767 1.545927 0.000000 6.787270 1.546998 2.520939 3.011402 0.000000 4.411110 2.919407 2.556917 1.525713 2.551292 0.000000 5.298755 2.548631 2.856022 2.515371 1.518672 1.362121 0.000000 8.803593 1.531628 2.565060 3.916204 2.596061 4.424095 3.931584 0.000000 2.902573 4.430131 3.938913 2.600112 3.951667 1.520749 2.519626 5.942331 0.000000 2.462494 5.118609 4.666717 3.180216 4.913363 2.558064 3.599894 6.636369 1.546870 0.000000 9.574170 2.579040 3.232300 4.524567 3.947910 5.359303 5.122856 1.522011 6.823907 7.264569 0.000000 9.610109 2.555165 3.559980 4.931779 2.980242 5.210350 4.462245 1.360639 6.714086 7.594862 2.506828 0.000000 1.254460 6.617776 6.109251 4.592632 6.306655 3.924528 4.897960 8.140851 2.576129 1.517807 8.777575 9.064243 0.000000 7.130698 1.113735 2.157335 2.685217 2.160281 3.055725 2.839544 2.140002 4.443695 4.804744 2.681614 3.312419 6.316402 0.000000 6.988235 2.178675 1.107756 2.187130 2.712553 2.917345 3.078299 2.880832 4.217321 5.214619 3.760008 3.506259 6.566984 3.068789 0.000000 7.387559 2.210523 1.105835 2.183267 3.495068 3.498076 3.922796 2.735623 4.767708 5.279725 2.862259 3.855632 6.702319 2.567828 1.780589 0.000000 5.039847 3.511650 2.187585 1.109897 3.927604 2.162146 3.313683 4.740849 2.740115 3.339263 5.279398 5.692228 4.538238 3.748702 2.457886 2.577098 0.000000 5.285971 2.924380 2.182745 1.111804 3.612885 2.171191 3.157859 4.229282 2.977673 2.992284 4.535383 5.414552 4.423704 2.621110 3.089325 2.435573 1.770830 0.000000 7.313954 2.187316 3.485055 3.936755 1.108373 3.348990 2.164196 2.893661 4.620209 5.437614 4.187669 3.097123 6.794204 2.452815 3.771765 4.355328 4.925815 4.352114 0.000000 7.320046 2.189963 2.887659 3.594961 1.110593 3.169280 2.150371 2.796225 4.494927 5.666257 4.288008 2.728954 6.991079 3.083633 2.637399 3.849559 4.316008 4.391153 1.768933 0.000000 5.138895 3.535401 3.945987 3.512716 2.238204 2.124625 1.100177 4.814584 2.714318 3.823525 6.075590 5.163415 4.900333 3.769201 4.066447 5.020661 4.205755 4.104745 2.498598 2.659331 0.000000 2.815362 4.954300 4.703138 3.534134 4.145496 2.169333 2.627192 6.439490 1.105316 2.170111 7.464753 7.057524 2.790824 5.004868 4.881302 5.635080 3.754707 3.961792 4.652367 4.607547 2.350051 0.000000 2.817666 4.983313 4.185874 2.860574 4.592734 2.171225 3.250399 6.433417 1.109044 2.164759 7.297391 7.170584 2.799574 5.145960 4.265535 4.937759 2.556255 3.383939 5.401776 4.949953 3.490890 1.769988 0.000000 3.173628 4.983743 4.853417 3.518123 4.754592 2.810148 3.551677 6.471587 2.202665 1.111561 7.064077 7.443649 2.136120 4.483301 5.537215 5.472340 3.973119 3.154009 5.069946 5.644239 3.704206 2.559824 3.099625 0.000000 3.149297 5.049138 4.392342 2.881406 5.176244 2.837500 4.055436 6.502510 2.212246 1.111639 6.928228 7.583936 2.126942 4.679993 5.034913 4.793031 2.902376 2.440231 5.790669 5.950900 4.526489 3.108590 2.546100 1.761931 0.000000 9.360566 2.859053 2.943599 4.198919 4.362296 5.297717 5.330285 2.188392 6.691994 7.076964 1.107282 3.255780 8.559306 2.981400 3.486272 2.230582 4.779730 4.165756 4.823332 4.694590 6.369473 7.459496 7.037084 7.006554 6.597870 0.000000 9.503109 2.855088 3.683554 4.710227 4.183233 5.471562 5.252282 2.176376 6.869187 7.105558 1.108232 3.230600 8.606603 2.507274 4.429563 3.353694 5.569462 4.488316 4.238851 4.752926 6.160462 7.499082 7.464720 6.759369 6.763367 1.777107 0.000000 10.648914 3.532681 4.195704 5.569010 4.761748 6.382670 6.053660 2.184539 7.867937 8.357495 1.103253 2.628169 9.871536 3.722250 4.554054 3.788566 6.274709 5.624798 4.906058 4.939295 6.960601 8.475571 8.317605 8.151208 8.027281 1.786498 1.790157 0.000000 10.692215 3.553643 4.472121 5.911990 4.069841 6.285848 5.557971 2.143878 7.794986 8.647196 2.730366 1.096521 10.127695 4.207606 4.390595 4.580413 6.630718 6.342162 4.094858 3.777387 6.242049 8.153512 8.229333 8.480849 8.587667 3.517893 3.494322 2.382031 0.000000 9.341763 2.830220 3.818430 5.042384 2.661635 5.034793 4.102476 2.158288 6.471056 7.506852 3.524248 1.094547 8.914692 3.699510 3.574461 4.365042 5.778622 5.674864 2.738362 2.093278 4.631830 6.665237 6.916408 7.384639 7.640734 4.208187 4.174983 3.722505 1.859939 0.000000 2.063579 7.280094 6.810914 5.294651 7.093728 4.784774 5.757051 8.778268 3.575751 2.231961 9.276425 9.783927 1.122639 6.836268 7.381644 7.295957 5.272878 4.913413 7.511507 7.866605 5.794131 3.830262 3.848842 2.509901 2.519066 9.037457 8.996492 10.378907 10.824532 9.713844 0.000000 C12H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,11,10,9,7,4,5,3,13,8,6,2,1/CRV:1.3,5.3,9.3,10.3,11.3,13.1/rA:31O1CCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s6;s9;s8;s8;s1s10;s2;s3;s3;s4;s4;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4080913 0.2831176 0.2675320 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= 6555 NPrTT= 32712 LenC2= 5991 LenP2D= 20184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.43D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.198016929681 -542.305844637413 -0.107827707732 -542.405634144305 -0.099789506893 -541.794476642515 0.611157501790 -542.450719382633 -0.656242740118 -542.508184928329 -0.057465545696 -542.509740982821 -0.001556054492 -542.509911788244 -0.000170805423 -542.509923018173 -0.000011229929 -542.509990685470 -0.000067667298 -542.509990296098 0.000000389373 -542.509990894400 -0.000000598303 -542.509990923335 -0.000000028934 -542.509990934542 -0.000000011208 -542.509990935727 -0.000000001185 -542.509990935757 -0.000000000030 -542.509990935749 0.000000000007 -542.509990936 17 5.395913780625e+02 -2.775102655280e+03 9.358379899924e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408300. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 1.74D+02 5.01D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 5.21D+01 1.64D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.75D-01 4.16D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 7.31D-05 7.53D-04. 42 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 3.97D-09 6.03D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 1.39D-13 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 417 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.037 11.260 124.509 -2.744 3.070 93.784 236.590 32.521 238.289 -12.392 10.263 167.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1428S 2017-07-29T09:23:14.000+02:00 -18.77002 -9.99232 -9.91547 -9.90997 -9.90493 -9.90264 -9.89938 -9.89899 -9.89465 -9.89350 -9.89120 -9.88896 -9.88079 -0.96084 -0.76734 -0.73463 -0.70601 -0.66964 -0.66155 -0.61337 -0.59981 -0.55727 -0.53984 -0.50294 -0.47208 -0.45548 -0.43947 -0.42254 -0.41764 -0.39206 -0.38939 -0.38244 -0.37639 -0.37081 -0.36163 -0.35338 -0.34087 -0.33708 -0.32623 -0.32451 -0.31810 -0.30436 -0.29738 -0.28760 -0.27401 -0.26365 -0.21314 -0.21101 -0.19818 -0.07698 -0.01558 -0.00896 0.07536 0.08179 0.09382 0.10086 0.10596 0.11056 0.11853 0.12628 0.13314 0.13700 0.14353 0.14750 0.15406 0.15836 0.16384 0.16959 0.17333 0.18306 0.18380 0.18955 0.19382 0.20443 0.20712 0.22209 0.22798 0.23578 0.24449 0.25256 0.26407 0.26838 0.27898 0.28256 0.28941 0.29624 0.30287 0.32098 0.32715 0.33665 0.34100 0.34397 0.36688 0.37491 0.38220 0.38808 0.39835 0.40451 0.41118 0.41556 0.43429 0.44251 0.45719 0.47965 0.48393 0.50043 0.51688 0.52161 0.52649 0.54444 0.57206 0.58617 0.59620 0.59819 0.62145 0.63355 0.65947 0.68111 0.70145 0.72996 0.77274 0.78818 0.82854 0.87549 0.88448 0.89977 0.90933 0.93561 0.95666 0.97393 0.99281 1.01144 1.02176 1.04949 1.06779 1.07518 1.08178 1.08478 1.11394 1.12494 1.14686 1.17883 1.19592 1.22200 1.23136 1.23646 1.26652 1.29611 1.34777 1.42946 1.45227 1.47614 1.61131 22.37227 22.43242 22.48973 22.59247 22.60223 22.62347 22.63349 22.67636 22.68874 22.69561 22.71761 22.75698 41.48968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C 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 H -0.194825 -0.122639 -0.487113 -0.538060 -0.469746 0.505021 -0.440149 0.487741 -0.581155 -0.452459 -0.830612 -0.732167 -0.059434 0.195068 0.225195 0.206694 0.217870 0.206169 0.222859 0.205633 0.215394 0.233713 0.221561 0.247227 0.240798 0.222573 0.223363 0.228225 0.213249 0.217763 0.172243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.194825 0.072429 -0.055225 -0.114021 -0.041254 0.505021 -0.224755 0.487741 -0.125881 0.035567 -0.156451 -0.301154 0.112809 0.00000 7.69391058e-01 -8.61035735e-01 -6.06025011e-01 1.68036721e+02 1.12598224e+01 1.24509364e+02 -2.74394166e+00 3.07005963e+00 9.37841608e+01 -24.8479 -5.6846 -0.0007 -0.0003 0.0002 8.7912 12.4072 32.4451 43.5229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.3655 32.4161 43.4389 66.3057 129.2396 154.0540 161.8957 167.4012 178.2617 207.9048 281.0253 309.0843 318.2879 368.4169 431.6947 446.1548 485.5578 523.9165 548.6367 605.0811 666.2253 695.2038 716.3212 772.0426 800.2019 810.2679 849.1349 888.7390 900.2540 918.2876 926.4956 935.8680 959.0468 988.7724 1002.8541 1034.8939 1049.6574 1063.9582 1066.0581 1071.3228 1121.7343 1137.9288 1159.0381 1173.2077 1209.8841 1227.4831 1255.7632 1261.0239 1265.5885 1286.3695 1296.3382 1313.5151 1325.4513 1348.3382 1360.8855 1373.4548 1375.5658 1392.8664 1423.7213 1426.2880 1453.0600 1457.1234 1462.3350 1463.4956 1469.7205 1477.4316 1643.4307 1663.5385 1690.1168 2849.0249 2930.3841 2941.0337 2955.7760 2956.2774 2964.6142 2978.1929 2982.0207 2996.3829 2998.6836 3009.5810 3036.7785 3051.5484 3051.8736 3084.9578 3091.3309 3097.2972 3196.0106 2.4510 5.6060 4.1370 2.8668 3.8967 1.1843 2.4714 1.7892 3.8150 2.3931 2.7891 3.2426 2.3134 2.5719 2.4720 2.2669 2.6418 2.9531 2.8487 4.6707 1.1681 1.3464 2.5299 2.7580 1.5568 1.3819 1.5027 2.7297 2.5540 1.4982 1.3305 2.1535 2.0504 2.0046 1.4522 1.7496 1.6682 2.2511 2.2759 2.1937 1.6301 1.6114 1.5247 1.4578 1.3992 1.5112 1.4168 1.5096 1.1628 1.3363 1.6274 1.3400 1.4185 1.6272 2.1789 1.3918 1.4132 1.2270 1.0898 1.1825 1.0931 1.0798 1.0894 1.0547 1.0854 1.0625 7.5582 4.8520 6.9624 1.0841 1.0811 1.0623 1.0614 1.0615 1.0378 1.0658 1.0764 1.0930 1.0804 1.0969 1.0964 1.0994 1.1009 1.0981 1.0906 1.0630 1.1128 0.0004 0.0035 0.0046 0.0074 0.0383 0.0166 0.0382 0.0295 0.0714 0.0609 0.1298 0.1825 0.1381 0.2057 0.2714 0.2659 0.3670 0.4776 0.5052 1.0075 0.3055 0.3834 0.7648 0.9686 0.5873 0.5345 0.6384 1.2703 1.2195 0.7443 0.6729 1.1113 1.1112 1.1547 0.8605 1.1040 1.0829 1.5014 1.5239 1.4834 1.2085 1.2294 1.2068 1.1822 1.2067 1.3416 1.3163 1.4144 1.0973 1.3028 1.6114 1.3622 1.4683 1.7430 2.3776 1.5469 1.5755 1.4025 1.3016 1.4173 1.3598 1.3508 1.3726 1.3310 1.3814 1.3664 12.0274 7.9111 11.7177 5.1844 5.4699 5.4136 5.4638 5.4659 5.3740 5.5698 5.6397 5.7820 5.7242 5.8535 5.9573 6.0318 6.0416 6.1573 6.1408 6.0084 6.6971 0.1019 2.9424 4.4879 2.1205 5.2736 0.5855 1.8258 1.3625 2.5155 0.7341 2.9063 3.7873 1.1830 0.7367 5.4156 1.5402 4.1083 6.6020 1.9532 4.7605 8.4933 0.5331 1.7710 4.4144 2.8129 13.0047 3.7878 0.2825 11.3945 4.4047 67.9400 3.7911 4.7727 2.8774 2.4959 4.5873 0.7650 4.9719 2.4486 0.3411 3.4289 6.8473 4.9192 2.1260 1.2140 7.7420 2.6337 32.1534 5.2408 2.3192 10.4159 10.3959 1.9936 9.8449 3.4512 1.0571 5.3689 22.3468 34.5198 2.8059 2.1788 12.1144 20.7196 9.5316 6.1575 26.1129 139.4996 32.0606 1.8118 169.1787 13.3454 40.9332 60.8932 14.3429 35.6569 14.6523 15.7205 17.8713 38.4773 36.7509 30.5918 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