Gaussian 09 GINC-KIMIK2026 CBGUSER 000244386 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.1782999999998 0 1 AuxInfo=1/0/N:23,22,17,18,19,20,15,12,16,21,11,10,8,14,7,13,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s5s7;s8;s4s9;s3s12s13;s10s11;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s12;s15;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31570.inp" -scrdir="/scratch/" chk=000244386.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000244386 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 16 16 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 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 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 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 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 11 12 12 13 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 8 10 9 22 14 23 13 30 11 21 37 8 9 11 12 13 15 16 15 14 24 14 25 17 18 19 26 20 27 21 28 21 29 31 32 33 34 35 36 1.3925 1.3951 1.364 1.4541 1.36 1.4536 1.3777 1.0009 1.2175 1.3678 0.9912 1.4115 1.4187 1.4776 1.3968 1.4154 1.3436 1.4661 1.4719 1.4001 1.0851 1.4174 1.0911 1.4065 1.4114 1.3937 1.0938 1.3883 1.093 1.4041 1.0854 1.4085 1.089 1.0954 1.0915 1.1012 1.0935 1.0935 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 8 9 14 13 21 8 8 9 1 1 7 2 2 7 1 1 15 5 5 7 8 8 14 4 4 9 3 3 12 10 10 11 10 10 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 30 37 9 11 11 7 12 12 7 13 13 15 16 16 7 15 15 14 24 24 9 14 14 12 13 13 11 25 25 17 18 18 19 26 26 20 27 27 21 28 28 21 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 118.7736 121.2739 117.5175 109.6858 112.5244 115.4041 118.2174 126.2895 123.1707 111.4255 125.4037 130.3967 108.7775 120.8082 121.5477 109.2412 129.2084 124.9057 120.1954 114.8952 117.9451 119.6359 122.4188 122.4711 116.5254 121.0014 126.295 114.3166 119.3804 123.0944 122.1161 114.7682 120.3077 119.707 119.9853 120.5498 119.4399 120.0103 120.4256 119.7948 119.779 118.2858 120.5505 121.1637 118.446 121.9442 119.6097 122.6186 115.0757 122.3056 101.6819 111.7465 107.8138 112.2077 112.1895 110.8085 110.3236 110.3667 101.1741 112.2705 111.082 111.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 10 10 8 8 22 22 9 9 9 23 23 14 14 14 30 30 37 37 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 2 2 7 7 1 1 16 16 1 1 15 15 5 5 7 7 8 8 24 24 4 4 9 9 10 10 18 18 10 10 17 17 16 16 26 26 16 16 27 27 17 17 28 28 18 18 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 10 10 9 9 22 22 22 14 14 23 23 23 13 13 21 21 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 15 16 7 13 31 32 33 12 13 34 35 36 9 14 19 20 1 12 1 12 2 13 2 13 5 15 5 15 14 24 14 24 4 14 4 14 11 25 11 25 17 18 17 18 10 25 10 25 3 13 3 13 3 12 3 12 19 26 19 26 20 27 20 27 21 28 21 28 21 29 21 29 6 20 6 20 6 19 6 19 1.1381 -178.7492 2.0285 -178.5119 28.9742 -152.576 151.6439 31.7756 -90.2231 -0.2065 178.7532 62.4447 -62.207 -179.8995 6.0809 -174.4449 -0.1436 179.9221 177.8026 -2.3261 -5.4109 174.4603 -179.3709 2.3381 4.1426 -174.1485 -173.0105 6.2818 3.3877 -177.3201 -179.6498 0.2109 0.466 -179.6733 0.1835 -179.2677 178.8089 -0.6423 -0.6524 177.5815 -179.9939 -1.76 -30.8786 149.1586 148.5271 -31.4357 175.801 -2.5516 -3.5274 178.1199 -179.6762 1.4117 0.4672 -178.4449 0.1497 179.1876 179.6322 -1.3299 -179.4596 0.516 0.5031 -179.5214 179.5406 -0.727 -0.4223 179.3101 -0.2445 179.7242 179.7801 -0.2512 0.0877 -179.9446 -179.6447 0.3229 179.9741 -0.0963 0.0056 179.9353 -179.8911 0.1743 0.1405 -179.7941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11467 LenP2D= 36432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.89D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00417 0.00979 0.01011 0.01486 0.01635 0.01741 0.01835 0.01909 0.01948 0.01952 0.01964 0.01998 0.02018 0.02021 0.02040 0.02061 0.02061 0.02066 0.02097 0.02102 0.02112 0.02119 0.02122 0.02147 0.02241 0.02315 0.03266 0.03638 0.04523 0.09924 0.10020 0.10610 0.10804 0.15429 0.15710 0.15987 0.15999 0.16000 0.16000 0.16002 0.16004 0.16046 0.16093 0.16148 0.16436 0.16795 0.17424 0.21969 0.22030 0.23010 0.23272 0.23605 0.24239 0.24600 0.24921 0.24945 0.24996 0.25000 0.25024 0.25065 0.25210 0.25377 0.26542 0.26825 0.33187 0.33782 0.33818 0.33837 0.34302 0.34394 0.34414 0.34464 0.34518 0.34724 0.34927 0.35248 0.35368 0.35475 0.36596 0.36810 0.37952 0.38856 0.40560 0.40997 0.41577 0.42830 0.42865 0.44452 0.44458 0.44956 0.45463 0.45668 0.45995 0.46466 0.47872 0.48832 0.49284 0.49823 0.50868 0.52308 0.53482 0.55710 0.84811 0.86811 RFO step: Lambda=-1.70283111D-07. 1 2 3 0.00126568 0.00000170 0.00000000 0.00000114 0.00000030 0.00000030 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 R32 R33 R34 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 A62 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 D81 D82 2.66683 2.64731 2.66433 2.80843 2.62625 2.77224 2.62646 1.89191 2.42310 2.64674 1.87006 2.69631 2.70791 2.81102 2.65951 2.67872 2.60344 2.78546 2.76425 2.66289 2.06280 2.69485 2.06278 2.68680 2.69325 2.65929 2.06504 2.65092 2.06774 2.67648 2.07415 2.67606 2.06643 2.08035 2.09117 2.08010 2.09196 2.09219 2.07699 2.09563 2.07702 2.04673 1.84296 1.94188 2.01445 2.06827 2.19869 2.13286 1.98648 2.16380 2.22138 1.93714 2.12241 2.09273 1.96230 2.22816 2.16929 2.10162 2.01221 2.08252 2.06760 2.13299 2.09111 2.08688 2.10517 2.18408 2.02193 2.07711 2.16274 2.10150 2.01894 2.10541 2.11425 2.06353 2.11312 2.07866 2.09141 2.11499 2.09977 2.06842 2.08840 2.09335 2.10144 2.08879 2.11887 2.07552 2.14911 2.03653 2.09754 1.82619 1.92115 1.89798 1.92570 1.94141 1.94745 1.93883 1.94014 1.83130 1.91723 1.91745 1.91728 0.04567 -3.08617 -0.00030 3.13912 1.04025 -2.17325 2.91767 0.84873 -1.28960 0.00718 3.13713 1.06563 -1.07501 3.13666 -0.05659 3.09202 -0.00439 3.13711 3.13003 -0.02233 -0.07189 3.05894 3.10853 0.04577 0.03245 -3.03031 -3.07761 0.05245 -0.00336 3.12671 3.12162 -0.00653 -0.01002 -3.13817 0.03635 -3.11234 3.11077 -0.03791 -0.01625 3.12367 3.12789 -0.01538 0.00648 -3.13606 -3.13750 0.00315 3.12021 -0.01978 -0.01034 3.13286 -3.13377 0.01979 -0.00615 -3.13577 0.00726 3.13797 -3.12726 0.00346 3.13963 -0.00127 -0.00105 3.14124 -3.14045 0.00161 0.00022 -3.14091 0.00122 -3.14088 -3.14107 0.00002 0.00043 -3.14063 3.14156 0.00050 3.14094 -0.00055 -0.00014 3.14154 3.14142 -0.00026 -0.00069 3.14081 -0.00003 -0.00001 0.00013 0.00012 -0.00004 -0.00003 -0.00001 -0.00005 0.00002 -0.00004 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00007 0.00003 -0.00004 0.00001 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00001 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-0.00139 0.00103 0.00105 0.00100 0.00050 0.00080 0.00052 0.00051 -0.00054 -0.00025 -0.00124 -0.00094 0.00096 0.00024 0.00174 0.00102 0.00059 0.00098 -0.00020 0.00019 0.00031 0.00023 0.00003 -0.00004 -0.00036 -0.00067 0.00029 -0.00002 -0.00011 -0.00013 -0.00027 -0.00030 0.00040 0.00039 0.00056 0.00055 0.00002 0.00005 -0.00035 -0.00033 0.00006 0.00020 0.00013 0.00028 -0.00038 -0.00052 -0.00008 -0.00021 0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00007 0.00000 0.00006 -0.00008 -0.00007 -0.00001 0.00000 -0.00002 -0.00002 -0.00008 -0.00008 0.00005 0.00006 0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 2.66678 2.64731 2.66470 2.80889 2.62617 2.77214 2.62644 1.89178 2.42322 2.64665 1.87006 2.69645 2.70793 2.81097 2.65951 2.67865 2.60337 2.78540 2.76421 2.66285 2.06280 2.69487 2.06278 2.68676 2.69322 2.65927 2.06505 2.65096 2.06776 2.67651 2.07416 2.67604 2.06643 2.08036 2.09106 2.08004 2.09197 2.09218 2.07700 2.09560 2.07668 2.04672 1.84308 1.94194 2.01434 2.06805 2.19897 2.13294 1.98637 2.16383 2.22176 1.93675 2.12245 2.09271 1.96236 2.22812 2.16932 2.10148 2.01233 2.08254 2.06757 2.13300 2.09124 2.08670 2.10522 2.18410 2.02196 2.07707 2.16274 2.10152 2.01893 2.10534 2.11421 2.06363 2.11305 2.07866 2.09147 2.11494 2.09965 2.06860 2.08840 2.09337 2.10141 2.08878 2.11888 2.07553 2.14907 2.03654 2.09757 1.82580 1.92080 1.89792 1.92602 1.94112 1.94814 1.93886 1.94019 1.83132 1.91717 1.91740 1.91729 0.04646 -3.08564 -0.00039 3.13917 1.03788 -2.17494 2.92221 0.85330 -1.28563 0.00593 3.13574 1.06666 -1.07396 3.13767 -0.05609 3.09282 -0.00388 3.13762 3.12948 -0.02258 -0.07313 3.05800 3.10949 0.04600 0.03418 -3.02930 -3.07702 0.05343 -0.00356 3.12690 3.12192 -0.00630 -0.00999 -3.13821 0.03599 -3.11300 3.11106 -0.03794 -0.01635 3.12354 3.12762 -0.01567 0.00688 -3.13566 -3.13694 0.00370 3.12024 -0.01973 -0.01069 3.13253 -3.13372 0.02000 -0.00601 -3.13549 0.00688 3.13746 -3.12733 0.00325 3.13967 -0.00130 -0.00100 3.14122 -3.14045 0.00167 0.00021 -3.14085 0.00114 -3.14094 -3.14108 0.00002 0.00041 -3.14066 3.14148 0.00041 3.14099 -0.00050 -0.00010 -3.14159 3.14142 -0.00027 -0.00069 3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000023 0.005685 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.334831e-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 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 11 12 12 13 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 8 10 9 22 14 23 13 30 11 21 37 8 9 11 12 13 15 16 15 14 24 14 25 17 18 19 26 20 27 21 28 21 29 31 32 33 34 35 36 1.4112 1.4009 1.4099 1.4862 1.3898 1.467 1.3899 1.0012 1.2822 1.4006 0.9896 1.4268 1.433 1.4875 1.4074 1.4175 1.3777 1.474 1.4628 1.4091 1.0916 1.4261 1.0916 1.4218 1.4252 1.4072 1.0928 1.4028 1.0942 1.4163 1.0976 1.4161 1.0935 1.1009 1.1066 1.1007 1.107 1.1071 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A58 A59 A60 A61 A62 8 9 14 13 21 8 8 9 1 1 7 2 2 7 1 1 15 5 5 7 8 8 14 4 4 9 3 3 12 10 10 11 10 10 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 30 37 9 11 11 7 12 12 7 13 13 15 16 16 7 15 15 14 24 24 9 14 14 12 13 13 11 25 25 17 18 18 19 26 26 20 27 27 21 28 28 21 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 120.0707 119.0042 117.2688 105.5938 111.2614 115.4193 118.503 125.9755 122.2038 113.8171 123.9766 127.2757 110.99 121.6051 119.9046 112.4313 127.6639 124.2914 120.414 115.2913 119.3196 118.4645 122.2112 119.8119 119.5695 120.6173 125.1388 115.8483 119.0097 123.9161 120.4073 115.6766 120.6309 121.1374 118.2316 121.0726 119.0987 119.8287 121.1803 120.308 118.5117 119.6563 119.9399 120.4038 119.6789 121.4026 118.9186 123.1348 116.6848 120.1803 104.6331 110.074 108.7463 110.3345 111.2345 111.5805 111.0868 111.162 104.9257 109.8491 109.8616 109.8522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D81 10 10 8 8 22 22 9 9 9 23 23 14 14 14 30 30 37 37 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 2 2 7 7 1 1 16 16 1 1 15 15 5 5 7 7 8 8 24 24 4 4 9 9 10 10 18 18 10 10 17 17 16 16 26 26 16 16 27 27 17 17 28 28 18 18 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 10 10 9 9 22 22 22 14 14 23 23 23 13 13 21 21 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 15 16 7 13 31 32 33 12 13 34 35 36 9 14 19 20 1 12 1 12 2 13 2 13 5 15 5 15 14 24 14 24 4 14 4 14 11 25 11 25 17 18 17 18 10 25 10 25 3 13 3 13 3 12 3 12 19 26 19 26 20 27 20 27 21 28 21 28 21 29 21 29 6 20 6 20 6 19 6 2.6167 -176.8243 -0.0171 179.8582 59.6017 -124.5178 167.17 48.6286 -73.8889 0.4112 179.7445 61.0561 -61.5934 179.7175 -3.2423 177.1598 -0.2517 179.7431 179.3374 -1.2793 -4.1189 175.2644 178.1055 2.6222 1.8592 -173.6241 -176.3342 3.0054 -0.1923 179.1473 178.8555 -0.3743 -0.5741 -179.8039 2.0826 -178.3238 178.2342 -2.1723 -0.9308 178.9733 179.2149 -0.881 0.3714 -179.6828 -179.7652 0.1807 178.775 -1.1332 -0.5923 179.4995 -179.552 1.1341 -0.3523 -179.6662 0.416 179.7926 -179.1785 0.1981 179.8875 -0.073 -0.06 179.9795 -179.9348 0.0922 0.0124 -179.9607 0.07 -179.9589 -179.9698 0.0013 0.0245 -179.9451 179.998 0.0284 179.9628 -0.0318 -0.0082 -180.0028 179.9902 -0.0149 -0.0395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:23,22,17,18,19,20,15,12,16,21,11,10,8,14,7,13,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s5s7;s8;s4s9;s3s12s13;s10s11;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s12;s15;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.964083 0.000000 4.766770 4.582355 0.000000 5.510304 2.597287 2.592676 0.000000 4.091385 3.080111 6.502584 5.378002 0.000000 6.229923 10.902789 10.631115 11.736625 8.814718 0.000000 2.466227 2.526112 4.225798 3.737851 2.392574 8.416440 0.000000 1.392470 3.716354 3.688793 4.126817 3.617253 7.619574 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2.492320 2.795005 3.858571 1.377682 1.462777 4.194625 4.969254 5.114618 0.000000 2.389779 6.817219 7.219791 7.860073 4.943301 4.240993 4.339032 3.715803 5.757754 1.474002 3.904325 4.739512 6.477324 6.056989 2.559752 0.000000 2.733908 7.660462 7.179100 8.293486 6.164475 3.744811 5.114584 4.139792 6.451317 2.515897 5.016927 4.802142 6.908638 6.204263 3.820659 1.421791 0.000000 3.723161 7.631542 8.565616 8.982914 5.298917 3.688861 5.308063 4.947457 6.739242 2.525169 4.517974 6.083026 7.624494 7.350335 3.055509 1.425209 2.443315 0.000000 4.140608 9.050570 8.456334 9.687203 7.398877 2.477152 6.508292 5.544428 7.855957 3.811004 6.313634 6.143151 8.305311 7.551528 5.018391 2.463149 1.407233 2.822723 0.000000 4.851593 9.022217 9.663724 10.282823 6.687698 2.397592 6.658705 6.170735 8.091615 3.814451 5.919479 7.190779 8.909001 8.519504 4.457485 2.463594 2.824537 1.402809 2.455193 0.000000 5.018008 9.658744 9.616471 10.599923 7.622399 1.400592 7.173398 6.420519 8.582713 4.315875 6.692959 7.216967 9.210265 8.608261 5.273552 2.841878 2.441038 2.437306 1.416332 1.416111 0.000000 5.628820 1.486155 5.832884 3.740881 2.916121 11.317879 3.237277 4.549637 2.495683 5.725863 3.403972 5.194832 3.514382 4.781297 4.803290 7.152434 8.118601 7.799293 9.465107 9.187692 9.942555 0.000000 5.057370 6.052678 1.467007 4.185141 7.610302 10.588742 5.184188 4.283117 4.908843 6.439502 6.617591 2.876940 3.727764 2.439613 7.069212 7.297443 6.968850 8.705937 8.112766 9.650275 9.388475 7.144499 0.000000 2.519402 5.319927 2.799002 4.621176 5.843433 8.135868 3.466615 2.153276 3.921928 3.919148 4.656388 1.091587 3.450826 2.194787 4.743213 4.700894 4.438128 6.112486 5.672091 7.063244 6.876964 6.261119 2.597593 0.000000 3.399514 5.290706 7.557994 7.166589 2.587838 6.477635 3.469038 3.886352 4.750382 2.147526 2.171395 5.285552 5.953492 6.185840 1.091577 2.839839 4.242275 2.788788 5.240103 4.143043 5.198488 5.301641 8.159081 5.810096 0.000000 2.350022 7.356627 6.292854 7.662657 6.295502 4.639388 4.834282 3.645711 6.052058 2.722345 5.059021 4.029247 6.302946 5.436343 4.099998 2.174122 1.092771 3.433599 2.168933 3.917303 3.431919 7.935736 5.965358 3.504453 4.750762 0.000000 4.125670 7.323737 8.872070 8.957767 4.711243 4.548533 5.212799 5.151118 6.606858 2.757871 4.161924 6.422077 7.649915 7.579217 2.754746 2.191453 3.442448 1.094203 3.916793 2.151870 3.420748 7.364841 9.179943 6.624708 2.123617 4.348355 0.000000 4.765356 9.766800 8.663355 10.159720 8.330495 2.746721 7.221733 6.120304 8.504628 4.688705 7.191014 6.503990 8.801476 7.903380 5.969759 3.454570 2.174115 3.920314 1.097592 3.451778 2.187281 10.249140 8.136735 5.868015 6.277468 2.498588 5.014381 0.000000 5.844093 9.738112 10.679967 11.164373 7.205159 2.590641 7.476192 7.115875 8.903716 4.705199 6.587128 8.199460 9.806646 9.500667 5.136093 3.461290 3.917844 2.182243 3.437752 1.093506 2.167661 9.810432 10.713755 8.121549 4.617379 5.010611 2.495043 4.344411 0.000000 5.953246 2.004700 3.699607 1.001154 4.973290 12.299957 3.808333 4.550679 2.379387 6.658289 4.878014 4.361621 1.918885 3.231076 6.214418 8.100518 8.686974 9.114428 10.093147 10.461333 10.903924 3.052667 5.165138 5.356538 7.048591 8.157443 8.968330 10.651129 11.279860 0.000000 6.684107 2.060877 6.466809 4.070115 3.717107 12.364697 4.246928 5.564376 3.347912 6.773846 4.381576 6.120790 4.181386 5.545897 5.796990 8.202762 9.190609 8.805387 10.537736 10.198100 10.992215 1.100873 7.851550 7.201010 6.220846 9.006889 8.314696 11.328921 10.783529 3.200763 0.000000 5.610327 2.135925 5.636748 3.757509 3.530234 11.303655 3.420818 4.543551 2.721600 5.814648 3.768131 5.073724 3.521819 4.656848 5.045520 7.198549 8.067908 7.912484 9.402405 9.265274 9.939862 1.106601 6.892375 6.085662 5.611766 7.828623 7.561328 10.134560 9.926299 3.236816 1.811949 0.000000 5.396088 2.114654 6.475379 4.614029 2.051197 10.681415 3.143784 4.528133 2.874346 5.228748 2.818312 5.434345 4.142465 5.286052 4.136508 6.597846 7.693522 7.081207 8.989087 8.464756 9.329559 1.100743 7.701480 6.467275 4.461627 7.654611 6.540388 9.849056 9.007405 3.986164 1.816958 1.825443 0.000000 4.804085 6.341867 2.132174 4.701465 7.621065 10.068540 5.225307 4.203785 5.135617 6.170997 6.575840 2.861746 4.091916 2.760071 6.891923 6.925951 6.523142 8.328270 7.615620 9.213609 8.899879 7.529884 1.107017 2.389249 7.961410 5.516863 8.851603 7.605987 10.279084 5.634755 8.269765 7.403743 7.979925 0.000000 4.820170 6.349516 2.133201 4.701903 7.678588 10.100557 5.235722 4.213135 5.132500 6.208535 6.618640 2.864813 4.093172 2.765074 6.942081 6.962796 6.540710 8.378283 7.632877 9.261005 8.932868 7.275540 1.107139 2.391429 8.023776 5.515121 8.911330 7.608592 10.333752 5.649381 8.064325 6.887871 7.781206 1.812056 0.000000 6.156030 6.751196 2.047124 4.586805 8.556784 11.604008 6.162466 5.347007 5.729724 7.536221 7.620390 3.947510 4.432975 3.312796 8.138310 8.390929 8.025185 9.801546 9.131327 10.730618 10.431029 7.853074 1.099098 3.691106 9.228528 7.002341 10.278105 9.094591 11.798248 5.587125 8.466510 7.579594 8.503106 1.805620 1.805616 0.000000 6.672009 11.504065 10.950552 12.233085 9.589856 0.989595 8.980351 8.080806 10.357228 6.178600 8.619917 8.680068 10.849849 10.089056 7.225261 4.722392 3.942305 4.418478 2.547323 3.243937 1.986495 11.833732 10.501758 8.153451 7.184884 4.667790 5.363213 2.394508 3.564689 12.623486 12.897943 11.775439 11.264498 9.957900 9.980318 11.475639 0.000000 0.4708676 0.1265639 0.1005484 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= 247 247 247 247 247 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11391 LenP2D= 36093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.94D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1105.77485737754 -1105.79859121884 -0.023733841305 -1105.67163351835 0.126957700497 -1105.83601793553 -0.164384417186 -1106.07074344949 -0.234725513957 -1106.10723228546 -0.036488835970 -1106.12036175293 -0.013129467473 -1106.12224882080 -0.001887067870 -1106.12259547895 -0.000346658151 -1106.12264141608 -0.000045937128 -1106.12264354729 -0.000002131209 -1106.12260159618 0.000041951112 -1106.12260056857 0.000001027608 -1106.12260205883 -0.000001490259 -1106.12260205931 -0.000000000483 -1106.12260212417 -0.000000064860 -1106.12260212852 -0.000000004351 -1106.12260212871 -0.000000000184 -1106.12260212876 -0.000000000056 -1106.12260212868 0.000000000087 -1106.12260213 20 1.102250124580e+03 -6.259284319300e+03 2.214729656978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23071399e+00 -1.56246551e+00 2.53360768e-02 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 8 8 8 8 8 8 6 6 6 6 6 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 0.004047298 0.005083643 0.000669052 -0.009849898 0.010714840 0.001279143 -0.009673673 -0.008821576 0.001351054 -0.015070254 0.006439011 -0.003910059 -0.024613410 0.080143872 0.003911565 0.028280797 -0.008975446 0.001474132 0.002597477 0.002512360 -0.001384020 0.001538436 -0.013399447 0.002537533 -0.004543222 -0.023422676 0.005731016 0.017498150 -0.028048734 0.002256374 0.036386493 -0.067302661 0.000716645 -0.006544546 -0.001654252 0.000173933 0.008407327 -0.003052971 0.002044413 0.002338264 0.013143486 -0.001945796 -0.012851054 0.022514168 -0.004336391 -0.006485359 0.009125508 -0.001748190 -0.007778875 -0.006662659 0.004824274 -0.004072151 0.007696157 -0.001909728 -0.001139394 0.001555640 -0.001384335 0.002223065 0.000643057 -0.000424561 -0.002415687 0.003815107 -0.002217888 -0.015571100 0.013663306 0.006035167 -0.015707749 -0.000912467 0.000189875 0.003420736 -0.002387718 0.000320834 0.002627235 -0.000767437 0.001130722 -0.000165847 0.000623574 -0.000286782 -0.000767625 0.000610756 -0.001048999 0.003219700 -0.005884180 0.003963992 0.002616892 0.000312401 -0.001119743 0.006309259 -0.002578553 0.002944738 -0.002499915 0.006160948 -0.006566662 0.002968224 0.000341388 -0.005573363 -0.001577218 0.001082223 -0.008533749 0.006151814 -0.002788624 0.005610849 0.006142993 -0.004404123 -0.004556324 0.004980613 -0.006862335 0.001034571 -0.000427798 0.001744415 -0.001253290 0.080143872 0.013109116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1106.14469966913 -1106.14562522475 -0.000925555624 -1106.14562829914 -0.000003074388 -1106.14562819797 0.000000101167 -1106.14564025740 -0.000012059422 -1106.14563989718 0.000000360213 -1106.14564043871 -0.000000541530 -1106.14564059784 -0.000000159122 -1106.14564062851 -0.000000030677 -1106.14564062911 -0.000000000598 -1106.14564062912 -0.000000000006 -1106.14564062915 -0.000000000030 -1106.14564063 12 1.101053235732e+03 -6.207182986121e+03 2.189240078190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838636 -18.812563 -18.807952 -18.795733 -18.787520 -18.729541 -9.996300 -9.989872 -9.989409 -9.985573 -9.981483 -9.976744 -9.973064 -9.961194 -9.936681 -9.934723 -9.933040 -9.928940 -9.928534 -9.927680 -9.922331 -9.921911 -9.911669 -1.023797 -0.992854 -0.990975 -0.979593 -0.951065 -0.922229 -0.804926 -0.792634 -0.746520 -0.720134 -0.701410 -0.693638 -0.688485 -0.657594 -0.634479 -0.613856 -0.586658 -0.578575 -0.560242 -0.537970 -0.515064 -0.508721 -0.505514 -0.485148 -0.473773 -0.466345 -0.447128 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13228 0.85938 0.94324 0.90600 1.01853 1.17407 1.25732 0.20758 0.34729 0.45501 1.13229 0.85948 0.93556 0.91371 1.20296 1.10979 1.12011 0.41405 0.29407 0.35527 1.13234 0.85932 0.94936 0.89891 1.17202 0.96433 1.29045 0.34999 0.14176 0.45771 1.13232 0.85940 0.95169 0.90051 1.01446 1.13852 1.29796 0.27438 0.30570 0.51373 1.13251 0.85919 0.96977 0.87453 1.30358 1.06390 1.00331 0.43544 0.25556 0.38177 1.13231 0.85943 0.94972 0.89780 1.05625 1.09123 1.30656 0.31619 0.28785 0.52320 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-0.523117 -0.534114 0.275118 0.246445 0.264873 0.234239 0.224124 0.257766 0.381071 0.226816 0.208701 0.304142 0.224939 0.223480 0.253280 0.359835 0.00000 1.38488297e+00 -2.08686366e+00 -3.30348095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5200 -5.3043 -0.8397 6.4211 -127.7105 -118.2939 -134.1323 -11.3622 7.2532 -7.4717 -0.9982 8.4183 -7.4201 -11.3622 7.2532 -7.4717 107.3413 -124.7762 13.3844 32.5768 -29.2991 -16.2166 -17.9371 2.6539 11.7504 14.2477 -9805.5893 -2482.2322 -310.3496 -1005.6973 219.6148 128.7619 180.5874 32.8488 262.9015 -1618.6335 -1744.0086 -484.1685 -28.4097 9.5770 -31.6478 0 -1106.1456406 8.617E-9 4.21E-5 -0.7421733,6.2588282,-5.5166549,-8.4475014,5.3925783,-5.5550045 C01 [X(C17H14O6)] 1.384883 -2.0868637 -0.3303481 @ -0.000023201 -0.000021547 -0.000013217 -0.000206861 -0.000036078 0.000057215 0.000029485 0.000017567 0.000031225 -0.000001185 0.000030322 0.000003008 0.000020006 0.000028211 -0.000014661 -0.000045941 0.000003787 0.000006011 -0.000033880 0.000043782 -0.000064300 0.000042788 0.000007554 0.000015454 0.000166137 -0.000076393 0.000054002 -0.000003971 0.000030331 0.000001840 0.000019250 -0.000060654 0.000079613 -0.000014244 0.000003282 0.000008426 -0.000002917 0.000083327 -0.000008335 -0.000018324 -0.000059318 -0.000007954 0.000012838 -0.000032501 -0.000016773 0.000020523 -0.000005916 -0.000001976 -0.000008883 0.000004102 -0.000005884 0.000002030 0.000011212 -0.000000311 -0.000011542 0.000001914 -0.000000035 0.000007609 -0.000021582 0.000000655 0.000031414 0.000009940 -0.000004329 0.000091859 0.000068370 -0.000208808 -0.000011277 0.000019890 -0.000031355 0.000000510 0.000001825 -0.000003285 -0.000007225 0.000003786 0.000003825 -0.000004794 -0.000002310 -0.000001677 -0.000012367 -0.000005472 0.000004818 0.000001324 -0.000000455 -0.000001230 0.000000159 -0.000001982 -0.000001136 0.000010819 -0.000051437 0.000000895 0.000004771 0.000019820 0.000048892 -0.000022774 -0.000005999 0.000052619 -0.000031188 -0.000004055 0.000025917 -0.000003094 -0.000002481 -0.000001970 0.000001220 0.000002629 0.000005273 -0.000002027 0.000001791 -0.000003471 0.000002954 -0.000005262 -0.000008979 300.1782999999998 AuxInfo=1/0/N:23,22,17,18,19,20,15,12,16,21,11,10,8,14,7,13,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s5s7;s8;s4s9;s3s12s13;s10s11;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s12;s15;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244386 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:23,22,17,18,19,20,15,12,16,21,11,10,8,14,7,13,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s5s7;s8;s4s9;s3s12s13;s10s11;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s12;s15;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10716.inp" -scrdir="/scratch/" chk=000244386-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 000244386 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 16 16 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000051 0.132266 0.028486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.180172e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1810.7440256192 258 608 258 82 82 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 37 37 37 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 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:23,22,17,18,19,20,15,12,16,21,11,10,8,14,7,13,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s5s7;s8;s4s9;s3s12s13;s10s11;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s12;s15;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.013707 0.000000 4.845490 4.708152 0.000000 5.586972 2.616258 2.718176 0.000000 4.172693 3.017362 6.604559 5.363842 0.000000 6.395369 11.056549 10.907221 11.981730 8.959970 0.000000 2.484671 2.547244 4.281437 3.749970 2.450743 8.573960 0.000000 1.411228 3.770339 3.739753 4.179893 3.701708 7.802805 1.426824 0.000000 3.741409 1.409903 3.699680 2.428993 3.053376 9.982626 1.432962 2.417527 0.000000 1.400897 5.343627 6.125173 6.472038 3.654553 5.714864 2.874109 2.436245 4.300485 0.000000 2.892377 3.161990 5.764207 5.027922 1.282248 8.069595 1.487529 2.504845 2.602011 2.507319 0.000000 2.361408 4.228347 2.484227 3.711207 4.937511 8.546514 2.502174 1.407352 2.831401 3.665355 3.828412 0.000000 4.197537 2.330014 2.386039 1.389861 4.461203 10.592138 2.488319 2.790049 1.417517 5.104996 3.885327 2.443023 0.000000 3.669118 3.672171 1.389752 2.433416 5.251308 9.947163 2.895149 2.430750 2.470232 4.859416 4.376759 1.409140 1.426054 0.000000 2.405191 4.602212 6.480108 6.236497 2.383893 6.635972 2.492319 2.795004 3.858570 1.377682 1.462777 4.194624 4.969254 5.114617 0.000000 2.389779 6.817220 7.219791 7.860074 4.943301 4.240992 4.339032 3.715803 5.757754 1.474002 3.904325 4.739512 6.477325 6.056989 2.559752 0.000000 2.733907 7.660462 7.179100 8.293486 6.164475 3.744811 5.114583 4.139792 6.451317 2.515897 5.016927 4.802141 6.908638 6.204263 3.820659 1.421791 0.000000 3.723160 7.631542 8.565616 8.982914 5.298917 3.688861 5.308062 4.947456 6.739241 2.525169 4.517973 6.083026 7.624494 7.350335 3.055509 1.425209 2.443315 0.000000 4.140607 9.050569 8.456334 9.687203 7.398877 2.477152 6.508291 5.544427 7.855956 3.811004 6.313633 6.143150 8.305311 7.551528 5.018391 2.463149 1.407233 2.822724 0.000000 4.851593 9.022218 9.663725 10.282824 6.687699 2.397591 6.658705 6.170735 8.091615 3.814451 5.919480 7.190779 8.909002 8.519505 4.457486 2.463594 2.824537 1.402810 2.455193 0.000000 5.018008 9.658745 9.616472 10.599923 7.622400 1.400592 7.173398 6.420519 8.582713 4.315875 6.692959 7.216967 9.210265 8.608261 5.273553 2.841878 2.441038 2.437306 1.416332 1.416111 0.000000 5.628820 1.486155 5.832883 3.740880 2.916120 11.317878 3.237276 4.549636 2.495682 5.725863 3.403972 5.194832 3.514382 4.781297 4.803289 7.152433 8.118600 7.799292 9.465106 9.187693 9.942555 0.000000 5.057370 6.052677 1.467007 4.185141 7.610302 10.588742 5.184188 4.283118 4.908843 6.439502 6.617592 2.876940 3.727765 2.439614 7.069211 7.297443 6.968849 8.705936 8.112766 9.650275 9.388475 7.144498 0.000000 2.519402 5.319927 2.799003 4.621177 5.843433 8.135867 3.466615 2.153276 3.921928 3.919148 4.656389 1.091588 3.450827 2.194788 4.743212 4.700893 4.438128 6.112486 5.672090 7.063244 6.876964 6.261119 2.597593 0.000000 3.399515 5.290706 7.557995 7.166589 2.587839 6.477635 3.469038 3.886352 4.750381 2.147527 2.171395 5.285552 5.953492 6.185840 1.091577 2.839839 4.242275 2.788788 5.240103 4.143044 5.198489 5.301641 8.159081 5.810096 0.000000 2.350021 7.356627 6.292855 7.662657 6.295502 4.639388 4.834283 3.645711 6.052058 2.722345 5.059021 4.029247 6.302946 5.436344 4.099999 2.174122 1.092771 3.433599 2.168932 3.917303 3.431918 7.935735 5.965358 3.504453 4.750762 0.000000 4.125670 7.323738 8.872071 8.957767 4.711244 4.548533 5.212799 5.151118 6.606857 2.757871 4.161924 6.422077 7.649915 7.579218 2.754747 2.191454 3.442448 1.094204 3.916794 2.151871 3.420748 7.364841 9.179944 6.624708 2.123617 4.348356 0.000000 4.765356 9.766800 8.663355 10.159721 8.330495 2.746722 7.221733 6.120303 8.504627 4.688705 7.191014 6.503990 8.801476 7.903380 5.969760 3.454571 2.174115 3.920315 1.097592 3.451778 2.187281 10.249139 8.136734 5.868015 6.277468 2.498588 5.014382 0.000000 5.844093 9.738112 10.679967 11.164373 7.205159 2.590642 7.476191 7.115875 8.903715 4.705199 6.587127 8.199460 9.806646 9.500666 5.136093 3.461290 3.917844 2.182243 3.437753 1.093506 2.167662 9.810431 10.713755 8.121549 4.617379 5.010611 2.495042 4.344411 0.000000 5.953246 2.004699 3.699607 1.001153 4.973290 12.299956 3.808334 4.550679 2.379388 6.658290 4.878015 4.361621 1.918884 3.231076 6.214418 8.100519 8.686974 9.114428 10.093147 10.461333 10.903925 3.052667 5.165138 5.356538 7.048592 8.157443 8.968330 10.651129 11.279859 0.000000 6.684108 2.060877 6.466808 4.070115 3.717107 12.364697 4.246928 5.564376 3.347912 6.773846 4.381576 6.120789 4.181385 5.545897 5.796990 8.202762 9.190608 8.805387 10.537736 10.198101 10.992215 1.100873 7.851549 7.201009 6.220846 9.006889 8.314696 11.328921 10.783528 3.200763 0.000000 5.610327 2.135925 5.636747 3.757509 3.530233 11.303655 3.420817 4.543551 2.721600 5.814648 3.768131 5.073723 3.521818 4.656848 5.045519 7.198548 8.067908 7.912483 9.402404 9.265274 9.939862 1.106601 6.892375 6.085661 5.611766 7.828622 7.561327 10.134560 9.926298 3.236815 1.811949 0.000000 5.396088 2.114654 6.475378 4.614029 2.051196 10.681414 3.143783 4.528133 2.874345 5.228748 2.818312 5.434344 4.142464 5.286051 4.136508 6.597846 7.693522 7.081206 8.989087 8.464756 9.329559 1.100742 7.701479 6.467275 4.461627 7.654611 6.540388 9.849056 9.007404 3.986164 1.816958 1.825442 0.000000 4.804084 6.341866 2.132174 4.701465 7.621065 10.068540 5.225308 4.203785 5.135617 6.170997 6.575840 2.861746 4.091917 2.760071 6.891923 6.925951 6.523141 8.328270 7.615620 9.213609 8.899879 7.529883 1.107017 2.389249 7.961409 5.516863 8.851603 7.605986 10.279084 5.634755 8.269764 7.403742 7.979924 0.000000 4.820170 6.349515 2.133201 4.701903 7.678588 10.100556 5.235722 4.213135 5.132500 6.208535 6.618640 2.864813 4.093172 2.765074 6.942080 6.962796 6.540709 8.378282 7.632876 9.261005 8.932868 7.275539 1.107139 2.391429 8.023776 5.515121 8.911331 7.608592 10.333752 5.649380 8.064324 6.887870 7.781205 1.812057 0.000000 6.156030 6.751196 2.047124 4.586806 8.556784 11.604008 6.162467 5.347008 5.729725 7.536221 7.620390 3.947510 4.432975 3.312797 8.138311 8.390929 8.025185 9.801547 9.131327 10.730618 10.431030 7.853074 1.099099 3.691107 9.228528 7.002341 10.278106 9.094591 11.798249 5.587125 8.466510 7.579594 8.503106 1.805620 1.805617 0.000000 6.672008 11.504065 10.950552 12.233085 9.589857 0.989595 8.980350 8.080806 10.357228 6.178599 8.619916 8.680068 10.849850 10.089056 7.225261 4.722391 3.942305 4.418478 2.547323 3.243936 1.986494 11.833731 10.501757 8.153450 7.184884 4.667789 5.363213 2.394508 3.564690 12.623486 12.897943 11.775439 11.264498 9.957900 9.980318 11.475639 0.000000 C17H14O6 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 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:23,22,17,18,19,20,15,12,16,21,11,10,8,14,7,13,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s5s7;s8;s4s9;s3s12s13;s10s11;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s12;s15;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4708676 0.1265639 0.1005484 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= 13861 NPrTT= 72156 LenC2= 11391 LenP2D= 36093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.94D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1105.80180986244 -1105.78031309948 0.021496762958 -1105.63625557039 0.144057529085 -1105.81413195070 -0.177876380306 -1106.09382481597 -0.279692865269 -1106.12632883530 -0.032504019329 -1106.14241327459 -0.016084439289 -1106.14491056150 -0.002497286916 -1106.14559857076 -0.000688009252 -1106.14563980972 -0.000041238962 -1106.14564430534 -0.000004495618 -1106.14562482512 0.000019480221 -1106.14561961486 0.000005210257 -1106.14562561334 -0.000005998485 -1106.14562557199 0.000000041356 -1106.14562572605 -0.000000154058 -1106.14562573410 -0.000000008053 -1106.14562573459 -0.000000000488 -1106.14562573457 0.000000000014 -1106.14562573463 -0.000000000057 -1106.14562573 20 1.101053274051e+03 -6.207183043795e+03 2.189240118390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862164. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.12D+03 2.53D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 4.28D+02 3.72D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.62D+00 1.05D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 8.71D-04 2.47D-03. 92 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.13D-07 2.26D-05. 21 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.59D-11 3.50D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.73D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.403 12.332 259.862 1.210 4.884 91.258 700.242 53.545 619.472 13.418 28.818 141.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3395.100S 2018-01-24T15:33:49.000+01:00 -18.83864 -18.81256 -18.80795 -18.79572 -18.78752 -18.72954 -9.99630 -9.98987 -9.98941 -9.98558 -9.98148 -9.97674 -9.97306 -9.96119 -9.93668 -9.93472 -9.93304 -9.92894 -9.92853 -9.92768 -9.92233 -9.92191 -9.91167 -1.02380 -0.99285 -0.99098 -0.97959 -0.95106 -0.92223 -0.80493 -0.79264 -0.74652 -0.72013 -0.70141 -0.69364 -0.68849 -0.65759 -0.63448 -0.61386 -0.58666 -0.57858 -0.56024 -0.53797 -0.51506 -0.50872 -0.50551 -0.48515 -0.47377 -0.46635 -0.44713 -0.43871 -0.43085 -0.42929 -0.41732 -0.41638 -0.40386 -0.39744 -0.39260 -0.38882 -0.37873 -0.37644 -0.37585 -0.36313 -0.36131 -0.34858 -0.34292 -0.33898 -0.32450 -0.32104 -0.31635 -0.30982 -0.30457 -0.29612 -0.29501 -0.28149 -0.25115 -0.24881 -0.23676 -0.21450 -0.20265 -0.19044 -0.18507 -0.09668 -0.06290 -0.05509 -0.03605 -0.01114 0.01159 0.01619 0.04137 0.04259 0.05137 0.07310 0.07920 0.08497 0.09679 0.09815 0.11023 0.12054 0.12833 0.13189 0.13911 0.14186 0.14373 0.15525 0.15914 0.16390 0.16920 0.17051 0.18121 0.18542 0.19233 0.20431 0.21237 0.21703 0.21901 0.22418 0.22815 0.23772 0.24409 0.24601 0.25575 0.26246 0.26786 0.27289 0.27705 0.28124 0.28516 0.28934 0.29569 0.30016 0.30943 0.31099 0.31574 0.32163 0.32960 0.33446 0.34151 0.34416 0.35109 0.35732 0.35963 0.36619 0.37483 0.38213 0.38588 0.39006 0.39474 0.39947 0.40038 0.41033 0.41448 0.42014 0.43188 0.43396 0.44233 0.45119 0.45788 0.47311 0.47536 0.48512 0.48848 0.50173 0.51302 0.52189 0.53992 0.55682 0.56755 0.57283 0.59036 0.59512 0.60208 0.61592 0.63217 0.63981 0.65881 0.67544 0.67851 0.68426 0.69651 0.69864 0.71852 0.74162 0.76595 0.78959 0.79087 0.79756 0.81250 0.82522 0.83415 0.83828 0.85994 0.86205 0.88605 0.88891 0.90195 0.91072 0.92778 0.93940 0.94612 0.95658 0.97051 0.97529 1.00260 1.02490 1.02682 1.03246 1.04097 1.04467 1.05056 1.06218 1.07329 1.08065 1.09358 1.11736 1.12093 1.13423 1.15416 1.19157 1.19757 1.20528 1.22478 1.24977 1.26277 1.30651 1.32342 1.39133 1.43417 1.48003 1.64767 1.70216 1.71703 1.76964 1.78048 1.82552 22.21890 22.37828 22.46564 22.50262 22.51657 22.52709 22.55366 22.56099 22.57186 22.59295 22.67205 22.68265 22.69763 22.70576 22.73874 22.77116 22.78673 41.49561 41.49827 41.53908 41.54820 41.55996 41.58941 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 32 33 34 35 36 37 O O O O O O C C C C C 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 -0.300707 -0.337373 -0.216185 -0.388671 -0.279576 -0.420522 0.188008 0.226005 0.130928 0.250453 0.164696 -0.577901 -0.069478 0.244906 -0.439685 0.350118 -0.336043 -0.356343 -0.382446 -0.361051 0.283358 -0.523169 -0.534110 0.275057 0.246455 0.264859 0.234258 0.224133 0.257765 0.381061 0.226833 0.208694 0.304143 0.224931 0.223478 0.253281 0.359835 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O C C C C C C C C C C C C C C C C C -0.300707 -0.337373 -0.216185 -0.007610 -0.279576 -0.060687 0.188008 0.226005 0.130928 0.250453 0.164696 -0.302844 -0.069478 0.244906 -0.193229 0.350118 -0.071184 -0.122084 -0.158313 -0.103285 0.283358 0.216502 0.167579 0.00000 1.37440832e+00 1.98047637e+00 7.55599854e-01 3.81402668e+02 1.23315443e+01 2.59862490e+02 1.21041385e+00 4.88424679e+00 9.12575111e+01 -4.5261 -2.0413 -0.0008 -0.0006 0.0002 4.9189 17.4930 31.7683 58.8386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4746 31.7427 58.8232 72.3112 79.9764 96.8166 114.7262 143.1050 163.1275 167.3929 173.6936 207.7783 210.1458 226.1635 249.9654 267.8617 301.0439 311.1894 321.2135 325.6863 358.7589 385.2982 392.3814 404.0003 409.0455 430.8271 463.0475 482.9581 501.0990 534.3276 569.9133 588.0476 611.0521 613.3283 625.3011 634.8955 636.2408 669.2939 695.4068 721.0909 736.2727 777.8835 803.0642 813.1608 824.8130 839.6250 844.4391 862.1967 884.7576 892.9849 957.9920 960.0483 967.8129 994.2042 1007.2717 1054.8578 1080.3925 1108.2039 1112.4870 1116.6874 1144.9620 1155.6704 1159.5569 1177.1198 1183.2207 1188.6350 1246.2468 1255.5703 1261.0614 1280.3774 1306.4132 1312.5464 1325.1312 1396.0450 1397.2661 1421.0477 1431.2368 1436.2619 1436.7932 1448.9619 1468.3286 1470.8566 1478.7668 1497.3005 1499.5444 1539.8197 1573.1675 1588.3653 1607.1066 1626.2095 1631.6234 2964.1457 2975.3521 3054.8894 3091.8090 3120.8433 3127.0696 3134.1737 3151.6661 3176.7936 3180.7348 3187.2315 3188.2695 3404.5623 3579.1321 3.5907 6.2078 5.0420 5.6540 3.8759 4.6057 3.2468 3.1821 3.2491 2.2207 4.0423 3.7685 2.3492 2.5966 5.6904 2.6428 6.6429 4.6741 5.9796 5.9524 4.8392 1.1587 6.8068 4.4977 2.8559 6.4735 7.1034 7.8532 2.9242 8.5373 6.9180 5.8483 5.7305 5.0642 1.1076 6.9420 4.4961 7.1493 4.8213 4.0062 4.1016 2.9295 6.5759 1.3047 6.1806 1.6634 2.0606 1.6931 7.3659 7.3253 1.3699 8.6907 1.3629 4.5965 2.8858 6.0282 4.4145 1.4494 1.2595 1.2605 1.3213 1.3740 1.4033 1.9199 1.3893 1.9918 2.6825 1.7681 2.5012 3.5732 2.7476 2.8110 1.8318 4.8288 2.3143 3.8868 1.6836 1.8066 2.2972 1.1970 1.0499 1.0965 3.5317 1.3371 1.9008 7.7497 9.1061 5.9490 6.8126 6.4511 7.6546 1.0329 1.0314 1.1042 1.1021 1.0905 1.1051 1.0997 1.0888 1.0952 1.0948 1.0912 1.0914 1.0626 1.0660 0.0006 0.0037 0.0103 0.0174 0.0146 0.0254 0.0252 0.0384 0.0509 0.0367 0.0719 0.0959 0.0611 0.0783 0.2095 0.1117 0.3547 0.2667 0.3635 0.3720 0.3670 0.1013 0.6175 0.4325 0.2815 0.7079 0.8974 1.0792 0.4326 1.4361 1.3239 1.1915 1.2607 1.1224 0.2552 1.6487 1.0723 1.8869 1.3737 1.2273 1.3100 1.0444 2.4987 0.5083 2.4774 0.6909 0.8657 0.7415 3.3972 3.4416 0.7407 4.7194 0.7522 2.6769 1.7251 3.9521 3.0359 1.0488 0.9184 0.9261 1.0206 1.0812 1.1117 1.5674 1.1460 1.6580 2.4547 1.6422 2.3436 3.4513 2.7629 2.8532 1.8952 5.5448 2.6622 4.6245 2.0320 2.1957 2.7941 1.4807 1.3336 1.3977 4.5502 1.7662 2.5183 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