Gaussian 09 GINC-KIMIK2035 CBGUSER 000278419 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,11,14,9,10,7,8,5,13,4,12,6,3,2,1/CRV:5.3,7.3,9.2,11.3,13.1,14.1/rA:32OO1N1CCCCC3CC3CC3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s8s9;s6;s1s2s6;s3s6;s1;s14;s4;s5;s5;s7;s7;s8;s9;s9;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15520.inp" -scrdir="/scratch/" chk=000278419.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 000278419 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 14 14 14 15 15 15 12 14 12 13 5 6 8 16 7 17 18 11 12 13 9 19 20 10 21 10 22 23 24 25 26 27 15 28 29 30 31 32 1.3741 1.4657 1.2044 1.1538 1.5431 1.5657 1.5062 1.1243 1.5334 1.1063 1.1086 1.5352 1.5428 1.4699 1.5359 1.1073 1.106 1.3365 1.0894 1.4991 1.1083 1.112 1.0905 1.0988 1.0996 1.0982 1.5135 1.1047 1.1054 1.0971 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 6 6 8 4 4 4 7 7 17 4 4 4 11 11 12 5 5 5 9 9 19 4 4 10 7 7 7 10 10 22 8 8 9 6 6 6 25 25 26 1 1 2 1 1 1 15 15 28 14 14 14 30 30 31 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 14 6 8 16 8 16 16 7 17 18 17 18 18 11 12 13 12 13 13 9 19 20 19 20 20 10 21 21 10 22 23 22 23 23 9 24 24 25 26 27 26 27 27 2 6 6 15 28 29 28 29 29 30 31 32 31 32 32 117.8228 110.9223 111.5866 108.3319 111.2299 106.7812 107.7743 110.3782 110.3156 110.3127 109.9606 109.4548 106.3375 111.9522 109.1596 110.1352 107.5177 109.0625 108.9356 110.9023 109.9145 109.969 109.729 110.0389 106.1778 123.2332 115.4192 121.3318 112.4473 109.8509 109.8659 110.2167 108.4617 105.7719 123.7384 121.3398 114.9124 111.4539 111.0001 111.8554 107.5601 107.1528 107.5972 122.544 108.5406 128.9089 109.8449 108.5035 100.5915 112.7235 113.3999 111.0109 111.3879 111.7336 111.2516 107.6527 107.2065 107.3798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 3 3 13 13 6 6 9 9 -1 -2 179.4287 estimate D2E/DX2|estimate D2E/DX2 181.4593 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 14 14 12 12 12 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 12 12 12 13 13 13 4 4 11 11 13 13 5 5 5 19 19 19 20 20 20 4 4 21 21 7 7 22 22 23 23 1 1 1 28 28 28 29 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 2 6 15 28 29 7 17 18 7 17 18 7 17 18 11 12 13 11 12 13 11 12 13 10 21 10 21 10 21 9 19 20 9 19 20 9 19 20 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 10 22 23 10 22 23 10 22 23 9 24 9 24 8 24 8 24 8 24 30 31 32 30 31 32 30 31 32 -1.7836 179.0685 -77.5424 46.0886 162.6543 -171.4961 66.7788 -50.4075 -46.8729 -168.5981 74.2156 71.6128 -50.1123 -167.2986 -171.4699 -52.5491 67.0077 63.7051 -177.374 -57.8172 -53.6309 65.29 -175.1532 18.6432 -162.7892 143.0941 -38.3383 -100.1753 78.3924 60.5873 -60.9257 -177.4727 -177.4778 61.0091 -55.5379 -61.0107 177.4763 60.9292 -59.2689 60.6043 -179.2053 -179.1555 -59.2823 60.9082 62.8688 -177.258 -57.0676 -57.9887 122.9344 63.6572 -115.4197 -178.2849 2.6381 -43.5208 -166.6599 77.3822 78.1011 -45.0381 -160.996 -165.4198 71.441 -44.5169 -2.4043 178.7722 179.1103 0.2868 14.9465 -166.1614 137.8806 -43.2273 -106.759 72.1331 -171.7081 -51.2624 68.7412 67.165 -172.3894 -52.3857 -60.048 60.3977 -179.5987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7283 LenP2D= 24501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.64D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00272 0.00364 0.00567 0.00580 0.00612 0.00778 0.01205 0.01265 0.01770 0.02119 0.02992 0.03045 0.03849 0.04229 0.04734 0.04816 0.05016 0.05141 0.05163 0.05377 0.05544 0.05605 0.05636 0.05688 0.05790 0.05836 0.06037 0.06428 0.06993 0.07153 0.07706 0.08003 0.08016 0.08905 0.09341 0.09914 0.11723 0.12037 0.13762 0.14373 0.15679 0.15803 0.15989 0.16004 0.16010 0.16038 0.16072 0.16158 0.18181 0.19037 0.19411 0.21054 0.21521 0.22167 0.24673 0.25061 0.25364 0.27005 0.27587 0.27943 0.28207 0.28972 0.29555 0.30983 0.31058 0.31179 0.31911 0.32379 0.32771 0.32788 0.32898 0.33019 0.33066 0.33085 0.33183 0.33592 0.33806 0.33872 0.33956 0.34007 0.34049 0.34757 0.35010 0.35574 0.38131 0.51475 0.55552 0.93688 1.26982 RFO step: Lambda=-2.78147429D-07. 1 2 0.00130194 0.00000096 0.00000060 0.00000009 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 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 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 2.63465 2.83398 2.35808 2.25237 2.92920 3.00883 2.87634 2.09897 2.92028 2.09101 2.09410 2.95361 2.93000 2.79936 2.92228 2.09482 2.09036 2.56780 2.07423 2.86667 2.09424 2.09888 2.07693 2.08155 2.08258 2.08523 2.89198 2.08630 2.08142 2.08960 2.08595 2.08417 2.03184 1.94885 1.93637 1.89925 1.95285 1.81495 1.90679 1.93650 1.92017 1.90848 1.92190 1.90633 1.86914 1.94744 1.89902 1.91962 1.89476 1.90521 1.89697 1.93388 1.90750 1.92189 1.90745 1.92405 1.86776 2.15543 2.05366 2.07397 1.94722 1.92637 1.92210 1.91457 1.90468 1.84612 2.16057 2.07656 2.04605 1.93209 1.91087 1.93104 1.90978 1.88078 1.89871 2.16126 1.91049 2.21141 1.93455 1.88987 1.80304 1.94472 1.95965 1.92605 1.91125 1.93755 1.93622 1.88687 1.88534 1.90521 3.12615 3.18774 -0.01488 3.13454 -1.47699 0.66114 2.70381 -2.99527 1.15679 -0.89143 -0.80383 -2.93496 1.30001 1.29451 -0.83662 -2.88483 -3.01752 -0.92737 1.14869 1.08336 -3.10967 -1.03362 -0.97252 1.11764 -3.08949 0.26904 -2.89028 2.45823 -0.70109 -1.82482 1.29904 1.08770 -1.01525 -3.06221 -3.06536 1.11488 -0.93209 -1.01741 -3.12036 1.11586 -1.15385 0.95304 3.04552 3.03668 -1.13962 0.95286 0.97148 3.07836 -1.11234 -1.09084 2.05886 1.03174 -2.10174 3.10215 -0.03133 -0.77535 -2.90874 1.34251 1.32762 -0.80577 -2.83770 -2.90736 1.24243 -0.78950 0.01630 -3.12839 -3.10737 0.03112 0.24134 -2.89721 2.38150 -0.75704 -1.88661 1.25804 -3.04996 -0.96783 1.15383 1.12731 -3.07375 -0.95209 -1.04337 1.03875 -3.12277 0.00009 0.00013 0.00009 0.00011 0.00000 0.00006 -0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00011 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00009 0.00003 0.00010 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00008 -0.00001 -0.00001 -0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00008 0.00010 0.00008 0.00001 0.00007 -0.00012 0.00001 0.00003 0.00007 -0.00002 -0.00002 0.00024 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00004 0.00006 -0.00002 0.00003 0.00002 -0.00003 -0.00006 0.00021 0.00021 -0.00013 -0.00011 -0.00006 0.00004 0.00005 -0.00006 0.00008 -0.00007 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-0.00068 -0.00065 -0.00074 -0.00069 -0.00079 0.00015 0.00005 0.00012 0.00012 0.00002 0.00009 0.00023 0.00013 0.00021 0.00000 0.00028 0.00003 0.00008 -0.00008 0.00057 -0.00014 0.00001 -0.00006 0.00001 -0.00002 -0.00027 -0.00004 -0.00005 -0.00014 -0.00003 0.00002 -0.00005 0.00003 0.00009 -0.00005 0.00002 -0.00004 -0.00001 -0.00003 0.00005 -0.00007 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00022 0.00036 0.00034 -0.00012 -0.00019 -0.00019 0.00025 -0.00012 -0.00002 0.00004 -0.00016 0.00000 -0.00001 -0.00051 -0.00008 0.00042 0.00018 0.00000 -0.00036 0.00018 0.00002 0.00001 -0.00001 0.00018 0.00006 -0.00018 0.00012 -0.00025 0.00020 -0.00021 0.00003 0.00006 0.00018 -0.00013 -0.00001 0.00014 -0.00001 0.00000 0.00005 0.00004 -0.00005 -0.00003 0.00005 0.00005 -0.00009 0.00009 0.00018 -0.00001 -0.00004 -0.00011 -0.00009 0.00009 -0.00001 -0.00017 0.00008 -0.00005 0.00008 0.00001 0.00005 -0.00064 -0.00050 0.00045 0.00057 0.00054 0.00181 0.00167 0.00175 0.00175 0.00161 0.00170 0.00195 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-0.00036 -0.00031 -0.00027 -0.00065 -0.00061 -0.00057 -0.00030 -0.00026 -0.00022 2.63473 2.83436 2.35819 2.25246 2.92918 3.00928 2.87621 2.09900 2.92030 2.09100 2.09406 2.95359 2.92992 2.79934 2.92218 2.09478 2.09036 2.56781 2.07423 2.86671 2.09420 2.09888 2.07690 2.08154 2.08250 2.08523 2.89197 2.08626 2.08140 2.08962 2.08594 2.08410 2.03206 1.94884 1.93659 1.89948 1.95267 1.81480 1.90664 1.93670 1.92013 1.90839 1.92193 1.90622 1.86915 1.94740 1.89846 1.91960 1.89533 1.90534 1.89690 1.93360 1.90761 1.92196 1.90741 1.92406 1.86793 2.15548 2.05363 2.07395 1.94698 1.92656 1.92198 1.91454 1.90473 1.84629 2.16052 2.07644 2.04622 1.93208 1.91077 1.93111 1.90985 1.88076 1.89871 2.16127 1.91061 2.21127 1.93475 1.89005 1.80309 1.94463 1.95943 1.92595 1.91127 1.93751 1.93603 1.88692 1.88535 1.90536 3.12624 3.18776 -0.01600 3.13412 -1.47713 0.66114 2.70380 -2.99384 1.15806 -0.89008 -0.80248 -2.93376 1.30128 1.29598 -0.83530 -2.88344 -3.01814 -0.92767 1.14795 1.08259 -3.11013 -1.03451 -0.97294 1.11752 -3.09005 0.26726 -2.89196 2.45648 -0.70274 -1.82694 1.29702 1.08788 -1.01489 -3.06216 -3.06508 1.11534 -0.93193 -1.01717 -3.11994 1.11597 -1.15433 0.95256 3.04503 3.03654 -1.13975 0.95272 0.97104 3.07793 -1.11279 -1.08978 2.06065 1.03277 -2.09999 3.10361 -0.02915 -0.77678 -2.91010 1.34091 1.32611 -0.80720 -2.83939 -2.90869 1.24117 -0.79101 0.01675 -3.12820 -3.10702 0.03121 0.24260 -2.89568 2.38282 -0.75546 -1.88507 1.25983 -3.05031 -0.96814 1.15356 1.12666 -3.07436 -0.95265 -1.04368 1.03849 -3.12299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000028 0.004736 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.733046e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 14 14 14 15 15 15 12 14 12 13 5 6 8 16 7 17 18 11 12 13 9 19 20 10 21 10 22 23 24 25 26 27 15 28 29 30 31 32 1.3942 1.4997 1.2478 1.1919 1.5501 1.5922 1.5221 1.1107 1.5453 1.1065 1.1082 1.563 1.5505 1.4814 1.5464 1.1085 1.1062 1.3588 1.0976 1.517 1.1082 1.1107 1.0991 1.1015 1.1021 1.1035 1.5304 1.104 1.1014 1.1058 1.1038 1.1029 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 5 5 5 6 6 8 4 4 4 7 7 17 4 4 4 11 11 12 5 5 5 9 9 19 4 4 10 7 7 7 10 10 22 8 8 9 6 6 6 25 25 26 1 1 2 1 1 1 15 15 28 14 14 14 30 30 31 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 14 6 8 16 8 16 16 7 17 18 17 18 18 11 12 13 12 13 13 9 19 20 19 20 20 10 21 21 10 22 23 22 23 23 9 24 24 25 26 27 26 27 27 2 6 6 15 28 29 28 29 29 30 31 32 31 32 32 116.4158 111.6606 110.9457 108.8188 111.8898 103.9891 109.2507 110.9534 110.0175 109.348 110.1165 109.2247 107.094 111.58 108.8056 109.986 108.562 109.1607 108.6884 110.8034 109.2919 110.1163 109.289 110.2402 107.015 123.4969 117.6661 118.8295 111.5676 110.3728 110.128 109.6965 109.1303 105.7749 123.7916 118.978 117.2302 110.7004 109.485 110.6407 109.4224 107.7609 108.788 123.8309 109.4632 126.7042 110.8417 108.2816 103.3068 111.4241 112.2795 110.3544 109.5066 111.0133 110.9373 108.1097 108.0218 109.1603 -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 = -0.0001|-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 = 0.0001|-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 A59 3 13 6 9 -1 179.1153 -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 14 14 12 12 12 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 12 12 12 13 13 13 4 4 11 11 13 13 5 5 5 19 19 19 20 20 20 4 4 21 21 7 7 22 22 23 23 1 1 1 28 28 28 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 2 6 15 28 29 7 17 18 7 17 18 7 17 18 11 12 13 11 12 13 11 12 13 10 21 10 21 10 21 9 19 20 9 19 20 9 19 20 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 10 22 23 10 22 23 10 22 23 9 24 9 24 8 24 8 24 8 24 30 31 32 30 31 32 30 31 -0.8528 179.5958 -84.6254 37.8805 154.9169 -171.616 66.279 -51.0751 -46.0561 -168.1611 74.4848 74.1702 -47.9347 -165.2888 -172.8912 -53.1344 65.8148 62.0719 -178.1712 -59.222 -55.721 64.0358 -177.015 15.4149 -165.6009 140.8464 -40.1694 -104.5544 74.4298 62.3205 -58.1693 -175.4519 -175.6324 63.8779 -53.4047 -58.2936 -178.7833 63.9341 -66.1106 54.6049 174.4957 173.9888 -65.2956 54.5951 55.6616 176.3771 -63.7321 -62.5008 117.964 59.1146 -120.4206 177.7403 -1.7949 -44.4243 -166.6586 76.9202 76.0672 -46.1671 -162.5883 -166.5796 71.1861 -45.2351 0.9341 -179.2436 -178.039 1.7833 13.8275 -165.9976 136.45 -43.3751 -108.0946 72.0802 -174.7497 -55.4528 66.1094 64.5903 -176.1128 -54.5506 -59.7809 59.516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,11,14,9,10,7,8,5,13,4,12,6,3,2,1/CRV:5.3,7.3,9.2,11.3,13.1,14.1/rA:32OO1N1CCCCC3CC3CC3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s8s9;s6;s1s2s6;s3s6;s1;s14;s4;s5;s5;s7;s7;s8;s9;s9;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262530 0.000000 4.735118 3.530883 0.000000 2.839027 3.533648 3.482349 0.000000 3.319122 3.555471 3.809524 1.543089 0.000000 2.369931 2.482918 2.623563 1.565741 2.560906 0.000000 4.556749 5.065184 5.002188 2.525962 1.533440 3.913195 0.000000 4.249368 4.830441 3.649549 1.506176 2.521873 2.535356 2.863288 0.000000 5.593963 5.969288 4.942931 2.995061 2.528043 4.362672 1.535903 2.501820 0.000000 5.327033 5.806468 4.355046 2.502264 2.853853 3.722995 2.522809 1.336518 1.499088 0.000000 2.847860 3.438653 3.438262 2.570097 3.924755 1.535159 5.095711 3.071934 5.372622 4.403545 0.000000 1.374076 1.204359 3.461066 2.533276 2.920204 1.542822 4.396366 3.877391 5.260143 4.953293 2.482507 0.000000 3.645148 2.813510 1.153844 2.489347 3.050771 1.469946 4.366739 2.943002 4.518642 3.887088 2.447747 2.452124 0.000000 1.465734 2.720861 5.884223 4.196949 4.347519 3.756063 5.497069 5.654220 6.725779 6.650048 4.205532 2.432388 4.879953 0.000000 2.438280 3.153746 6.298918 4.510909 4.134654 4.412325 5.092938 6.006405 6.502476 6.766241 5.243169 3.102577 5.382984 1.513495 0.000000 2.508302 3.912021 4.502662 1.124339 2.176379 2.175366 2.854078 2.136964 3.524786 3.079786 2.727801 2.777644 3.430258 3.797896 4.200658 0.000000 2.793429 3.113556 4.372993 2.188725 1.106330 2.863674 2.175702 3.470406 3.488313 3.912826 4.217109 2.611682 3.546840 3.527935 3.091341 2.448973 0.000000 3.898340 3.456320 3.128545 2.190412 1.108628 2.732623 2.170925 2.900166 2.775489 3.123185 4.216300 3.121909 2.655275 4.887891 4.646614 3.096862 1.772863 0.000000 4.497984 5.473523 5.793022 2.775790 2.175832 4.263817 1.107293 3.160489 2.175616 2.927675 5.242847 4.666620 5.012018 5.364237 4.986450 2.651043 2.520314 3.090095 0.000000 5.171909 5.453964 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6.690992 6.926411 5.336386 3.220124 5.544605 1.530370 0.000000 2.539054 3.887006 4.528903 1.110727 2.178800 2.150313 2.901162 2.159931 3.608256 3.152948 2.727917 2.739113 3.420420 3.869330 4.219634 0.000000 2.936987 3.102853 4.418371 2.191188 1.106517 2.892358 2.188308 3.479952 3.505828 3.928047 4.276057 2.649576 3.563206 3.689377 3.296027 2.439785 0.000000 4.024766 3.447286 3.166689 2.183772 1.108151 2.759204 2.178037 2.894284 2.764700 3.101451 4.257947 3.170368 2.672673 5.028795 4.887815 3.082671 1.781356 0.000000 4.634064 5.487505 5.842792 2.770057 2.179190 4.291415 1.108531 3.125426 2.180081 2.911392 5.274582 4.706239 5.038973 5.548494 5.127611 2.683816 2.543805 3.092080 0.000000 5.313792 5.448017 5.649168 3.510397 2.188045 4.779437 1.106170 3.934359 2.190562 3.478454 6.092778 5.032125 5.105731 6.072532 5.413114 3.855903 2.488158 2.542793 1.780475 0.000000 4.662229 5.276395 3.853754 2.252343 3.528967 2.797372 3.963034 1.097633 3.521358 2.118869 2.760962 4.276872 3.181274 6.153662 6.736116 2.692136 4.398668 3.826040 4.117787 5.030576 0.000000 6.587816 7.011630 6.084635 3.950422 3.498919 5.425308 2.193800 3.327822 1.108226 2.159306 6.331157 6.306632 5.656797 7.704509 7.403695 4.319348 4.349845 3.824089 2.439479 2.611470 4.202377 0.000000 6.311847 6.143156 4.795983 3.650753 2.937745 4.806398 2.192503 3.172488 1.110679 2.153867 5.945876 5.677779 4.620904 7.433190 7.178074 4.411993 3.890094 2.727887 3.087173 2.445902 4.101686 1.769471 0.000000 6.421227 6.791219 4.951582 3.526507 3.954760 4.619941 3.528464 2.121652 2.243862 1.099065 5.078803 5.963730 4.641924 7.815483 7.999773 4.088254 5.025742 4.095152 3.840564 4.393551 2.420761 2.507918 2.666064 0.000000 3.907336 4.452117 3.505891 2.908520 4.362010 2.207576 5.354219 2.828723 5.328374 4.111706 1.101511 3.495284 2.709188 5.339535 6.344222 3.164343 4.886881 4.567224 5.502295 6.356608 2.139778 6.155638 5.803933 4.518468 0.000000 2.574254 3.954139 4.523498 2.796582 4.204912 2.192385 5.246552 3.400185 5.677583 4.741254 1.102053 2.799979 3.432209 3.913873 5.022514 2.456350 4.365545 4.730609 5.130349 6.201965 3.090473 6.450012 6.341030 5.389358 1.798660 0.000000 3.166727 3.466247 3.617007 3.569519 4.791111 2.208273 6.093775 4.136527 6.425289 5.462986 1.103457 2.729225 2.773093 4.340329 5.584558 3.715895 4.963241 4.931299 6.265637 6.960636 3.751941 7.354707 6.830343 6.058526 1.781149 1.793167 0.000000 2.122880 2.463726 5.857101 4.878927 5.052346 4.065057 6.369566 6.328980 7.544410 7.403471 4.495726 2.583430 4.940300 1.104020 2.189789 4.630240 4.274322 5.379191 6.390274 6.730751 6.653078 8.423593 7.954576 8.398622 5.593245 4.337616 4.314622 0.000000 2.054890 3.765371 6.768780 4.863406 5.252790 4.433009 6.311653 6.239611 7.518070 7.322151 4.560221 3.281081 5.677482 1.101439 2.198480 4.222351 4.506319 5.902277 6.020509 6.782437 6.512030 8.239106 8.153697 8.285760 5.609925 3.974555 4.621055 1.810510 0.000000 3.446805 4.146990 7.501525 5.728540 5.392200 5.580878 6.273258 7.230063 7.731019 8.017901 6.308839 4.199353 6.559900 2.166769 1.105771 5.289245 4.335615 5.921028 6.093119 6.322091 7.824051 8.406940 8.203439 9.093046 7.346697 5.952043 6.460440 2.554709 2.534795 0.000000 2.727369 4.001001 6.826054 4.385538 4.061444 4.653560 4.736683 5.810045 6.197220 6.504981 5.443926 3.613284 5.790913 2.184487 1.103835 3.819034 3.072609 4.820367 4.404292 4.891219 6.473317 6.785850 6.800164 7.566623 6.366462 5.003080 5.883797 3.107652 2.555052 1.788852 0.000000 2.810342 2.858918 5.985090 4.472433 3.886769 4.361349 4.898621 5.973960 6.311305 6.671182 5.427906 3.044810 5.131568 2.182816 1.102893 4.324864 2.817901 4.252916 4.973826 4.907348 6.674899 7.088169 6.645545 7.762698 6.394002 5.326135 5.673754 2.511515 3.111987 1.787094 1.798323 0.000000 0.8196037 0.4390007 0.3549593 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7260 LenP2D= 24341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.81D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.402467444703 -671.380885481410 0.021581963293 -671.610348074049 -0.229462592639 -671.630729869623 -0.020381795574 -671.742625757994 -0.111895888370 -671.746030229128 -0.003404471134 -671.746647628141 -0.000617399013 -671.746833703977 -0.000186075837 -671.746840929367 -0.000007225390 -671.746681339372 0.000159589995 -671.746681038726 0.000000300646 -671.746681756460 -0.000000717734 -671.746681842868 -0.000000086407 -671.746681859889 -0.000000017022 -671.746681862310 -0.000000002421 -671.746681862352 -0.000000000042 -671.746681862429 -0.000000000077 -671.746681862424 0.000000000005 -671.746681862 18 6.690587645000e+02 -3.627993882847e+03 1.255742179659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.25966329e-01 1.65791436e+00 -1.33199905e+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 32 8 8 7 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 -0.010273823 0.003344335 -0.018028120 0.024054287 -0.025163577 0.059635996 -0.040916969 -0.054172487 0.053754909 0.005107521 0.009645410 -0.001892547 0.002752575 0.001259164 0.002338792 0.004388474 0.000516993 0.002041080 0.000612076 0.006572626 0.003733018 0.012338809 -0.008652081 -0.006313359 -0.003868509 0.007747445 0.006431740 -0.017562742 0.006101761 0.002979714 0.001205192 -0.006229693 -0.014530723 -0.024104746 0.014499814 -0.043230136 0.037710829 0.050222258 -0.048117361 0.006485764 0.000279675 -0.008777371 0.000533201 0.004952511 0.010254828 -0.000187810 -0.006457719 0.006502506 0.000281990 -0.000069461 -0.000721583 -0.001097211 -0.000910592 -0.001293577 0.000434092 -0.000743822 -0.001514755 -0.000236308 0.000385594 0.000518410 -0.004942099 -0.002410658 -0.004538487 -0.000727925 -0.000494657 0.000100765 -0.000341097 0.000816166 -0.000314982 -0.003403622 -0.005048713 -0.003778784 -0.002107599 -0.001692147 0.000306178 0.000765607 0.003148655 0.000540216 0.001872087 -0.003044340 0.002064022 0.001953756 0.001848616 0.000631424 0.005731255 0.001167678 0.004841653 0.005386066 0.001738601 -0.000480629 -0.002158720 0.002903820 -0.004137864 0.000315597 -0.002061177 0.000995029 0.059635996 0.015628916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.757956456792 -671.758123678878 -0.000167222086 -671.758124379935 -0.000000701057 -671.758124767927 -0.000000387992 -671.758172454182 -0.000047686255 -671.758172151782 0.000000302401 -671.758172673425 -0.000000521644 -671.758172797966 -0.000000124541 -671.758172843500 -0.000000045534 -671.758172845625 -0.000000002125 -671.758172845816 -0.000000000191 -671.758172845880 -0.000000000064 -671.758172845865 0.000000000015 -671.758172846 13 6.683040504883e+02 -3.596828514233e+03 1.240675519976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 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 -18.819287 -18.774691 -14.009622 -10.043975 -9.975229 -9.969267 -9.942572 -9.928746 -9.911318 -9.905004 -9.904448 -9.902340 -9.900739 -9.899072 -9.898938 -1.021898 -0.945168 -0.833747 -0.783638 -0.744891 -0.709053 -0.676041 -0.669275 -0.621894 -0.601578 -0.562770 -0.546679 -0.527012 -0.484681 -0.461722 -0.456730 -0.433271 -0.421541 -0.419229 -0.404656 -0.400930 -0.386247 -0.375856 -0.367259 -0.362066 -0.359163 -0.352918 -0.345370 -0.342859 -0.338405 -0.328657 -0.308756 -0.298808 -0.294243 -0.293374 -0.283247 -0.278134 -0.271943 -0.269720 -0.239689 -0.217100 -0.062225 -0.026964 -0.009692 -0.005810 0.038627 0.070894 0.078150 0.088867 0.090433 0.101151 0.109048 0.112768 0.117377 0.121869 0.125409 0.136939 0.145379 0.149803 0.152325 0.156961 0.165476 0.168745 0.177394 0.184181 0.186528 0.189589 0.191391 0.198632 0.207485 0.223834 0.230457 0.238590 0.244847 0.250384 0.260709 0.266603 0.276073 0.278052 0.286615 0.292548 0.299349 0.307496 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85927 0.94824 0.90849 1.05635 1.16466 1.19452 0.25645 0.36905 0.38761 1.13254 0.85911 0.97829 0.85637 1.22036 1.10361 1.05039 0.38010 0.37500 0.24111 1.16045 0.82960 0.95436 0.75308 0.87515 0.92278 0.90799 0.20953 0.19523 0.19583 1.17435 0.81401 0.72315 0.63528 0.87637 0.83658 0.89798 0.04492 0.02873 0.07580 1.17426 0.81417 0.71834 0.67178 0.90588 0.88679 0.87501 0.16758 0.11712 0.12715 1.17436 0.81379 0.72771 0.58238 0.85531 0.86636 0.87082 0.00655 -0.03405 -0.03407 1.17429 0.81425 0.72145 0.64007 0.85180 0.88215 0.92225 0.06352 0.14611 0.22247 1.17441 0.81410 0.74979 0.51442 0.89183 0.85594 0.84735 -0.02538 0.18973 0.20045 1.17427 0.81426 0.72495 0.64751 0.88585 0.88835 0.89891 0.12219 0.14097 0.14543 1.17447 0.81413 0.75178 0.54460 0.93560 0.82599 0.81283 0.09378 0.12304 0.12812 1.17424 0.81426 0.72409 0.73442 0.93996 0.92249 0.84653 0.22478 0.20804 0.14375 1.17464 0.81378 0.80068 0.28074 0.86196 0.74957 0.81855 0.09373 0.14736 0.07169 1.17463 0.81364 0.78036 0.35841 0.81956 0.84707 0.84070 0.20143 0.18610 0.18476 1.17445 0.81418 0.75174 0.60774 0.70721 0.91489 0.94867 0.08554 0.09769 0.15673 1.17422 0.81440 0.72759 0.67700 0.92843 0.87826 0.91339 0.22119 0.13859 0.19209 0.50990 0.24749 0.51696 0.26613 0.51113 0.24995 0.51364 0.28238 0.51452 0.27349 0.51709 0.27456 0.51201 0.27426 0.50892 0.26876 0.51560 0.28004 0.51098 0.25403 0.50775 0.24665 0.50898 0.25338 0.51009 0.25094 0.51579 0.25858 0.50644 0.27051 0.50841 0.26616 0.50803 0.24017 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 O O N 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 -0.277028 -0.196873 -0.004003 -0.107178 -0.458090 0.170840 -0.438361 -0.212647 -0.442675 -0.204328 -0.732553 0.187288 -0.206648 -0.258834 -0.665170 0.242610 0.216906 0.238926 0.203986 0.211986 0.208342 0.213740 0.222320 0.204366 0.234990 0.245596 0.237641 0.238970 0.225622 0.223043 0.225425 0.251791 0.00000 6.87052587e-01 1.71454203e+00 -1.36083608e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7463 4.3579 -3.4589 5.8314 -78.5447 -96.0514 -94.1975 -0.7122 -1.5132 11.1954 11.0532 -6.4535 -4.5997 -0.7122 -1.5132 11.1954 18.4756 11.2745 1.5369 11.8607 22.9933 -7.5248 -8.7317 1.0615 -17.9171 -4.5760 -2393.9924 -1390.2048 -582.9783 72.9519 -54.1686 -10.1058 8.9544 -66.4314 -20.7010 -654.6850 -555.0049 -334.9991 13.8731 -3.3905 18.5364 0 -671.7581728 5.703E-9 4.104E-5 8.2177844,-4.7980395,-3.4197449,-0.529524,-1.124998,8.3235357 C01 [X(C12H17N1O2)] 0.6870526 1.714542 -1.3608361 @ -0.000005910 -0.000058550 -0.000063078 0.000039956 -0.000073257 0.000057271 -0.000042716 -0.000076721 0.000067648 -0.000017190 0.000065731 0.000090978 -0.000008251 -0.000001934 0.000001207 0.000064243 -0.000151356 -0.000075351 0.000005002 0.000042000 0.000012274 0.000044393 -0.000008843 -0.000022174 -0.000006505 0.000063179 0.000016253 -0.000014184 0.000000672 0.000022012 -0.000026664 -0.000021011 -0.000053270 -0.000169737 0.000107433 0.000008345 0.000038632 0.000087559 -0.000044991 -0.000008657 0.000032728 0.000033170 0.000012501 0.000037008 0.000056620 0.000004572 -0.000003346 -0.000033587 -0.000007227 -0.000002936 -0.000002328 0.000004761 0.000005474 -0.000024815 -0.000011026 -0.000022846 0.000006729 -0.000007967 -0.000001608 0.000002606 -0.000009094 0.000014977 -0.000005442 -0.000000230 -0.000023019 0.000005687 0.000028441 -0.000017873 0.000008857 0.000022459 -0.000000186 -0.000010641 0.000005033 0.000001739 -0.000007708 -0.000024440 -0.000015502 0.000036020 -0.000013576 0.000005605 -0.000014165 0.000023151 0.000024810 -0.000013811 0.000025324 0.000019931 0.000009542 0.000012876 -0.000001142 -0.000008657 0.000016275 -0.000009552 -0.000013796 0.000025754 -0.000019164 -0.000041405 190.13389999999993 AuxInfo=1/0/N:15,11,14,9,10,7,8,5,13,4,12,6,3,2,1/CRV:5.3,7.3,9.2,11.3,13.1,14.1/rA:32OO1N1CCCCC3CC3CC3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s8s9;s6;s1s2s6;s3s6;s1;s14;s4;s5;s5;s7;s7;s8;s9;s9;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000278419 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,11,14,9,10,7,8,5,13,4,12,6,3,2,1/CRV:5.3,7.3,9.2,11.3,13.1,14.1/rA:32OO1N1CCCCC3CC3CC3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s8s9;s6;s1s2s6;s3s6;s1;s14;s4;s5;s5;s7;s7;s8;s9;s9;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16212.inp" -scrdir="/scratch/" chk=000278419-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 000278419 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000572 0.000124 0.085827 0.026432 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.175690e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.0907809694 184 428 184 56 56 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 32 32 32 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 0 190.13389999999993 AuxInfo=1/0/N:15,11,14,9,10,7,8,5,13,4,12,6,3,2,1/CRV:5.3,7.3,9.2,11.3,13.1,14.1/rA:32OO1N1CCCCC3CC3CC3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s8s9;s6;s1s2s6;s3s6;s1;s14;s4;s5;s5;s7;s7;s8;s9;s9;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331967 0.000000 4.816088 3.544634 0.000000 2.926139 3.546873 3.539486 0.000000 3.453276 3.553486 3.865761 1.550064 0.000000 2.405900 2.504772 2.672525 1.592202 2.599948 0.000000 4.705567 5.073357 5.070682 2.550297 1.545348 3.966868 0.000000 4.337518 4.866075 3.728314 1.522096 2.531073 2.580493 2.874334 0.000000 5.749084 5.984553 5.006715 3.042638 2.544987 4.431238 1.546406 2.537813 0.000000 5.453580 5.830965 4.408841 2.538915 2.864263 3.778225 2.533230 1.358824 1.516974 0.000000 2.869986 3.535953 3.496586 2.609337 3.980769 1.562986 5.159463 3.108383 5.447909 4.457932 0.000000 1.394197 1.247842 3.516333 2.555529 2.964833 1.550489 4.451360 3.919898 5.326751 5.008951 2.527808 0.000000 3.685384 2.800336 1.191903 2.518302 3.082621 1.481359 4.417003 3.004673 4.579336 3.939123 2.481376 2.463807 0.000000 1.499676 2.773153 5.961521 4.305568 4.497094 3.809713 5.673342 5.771630 6.906610 6.805886 4.265163 2.460320 4.922493 0.000000 2.494828 3.329542 6.521916 4.624244 4.323985 4.530655 5.269965 6.128000 6.690992 6.926411 5.336387 3.220125 5.544605 1.530370 0.000000 2.539054 3.887006 4.528903 1.110727 2.178800 2.150313 2.901162 2.159931 3.608256 3.152948 2.727917 2.739113 3.420420 3.869330 4.219634 0.000000 2.936987 3.102854 4.418372 2.191188 1.106516 2.892358 2.188308 3.479953 3.505827 3.928046 4.276057 2.649576 3.563206 3.689377 3.296028 2.439785 0.000000 4.024765 3.447286 3.166689 2.183772 1.108150 2.759204 2.178037 2.894285 2.764699 3.101450 4.257947 3.170368 2.672674 5.028795 4.887816 3.082671 1.781356 0.000000 4.634063 5.487504 5.842793 2.770058 2.179190 4.291415 1.108531 3.125427 2.180082 2.911392 5.274583 4.706239 5.038974 5.548493 5.127611 2.683817 2.543804 3.092080 0.000000 5.313793 5.448017 5.649169 3.510397 2.188045 4.779437 1.106170 3.934360 2.190562 3.478454 6.092778 5.032126 5.105732 6.072532 5.413115 3.855903 2.488158 2.542793 1.780475 0.000000 4.662229 5.276394 3.853754 2.252342 3.528967 2.797371 3.963034 1.097633 3.521357 2.118869 2.760962 4.276872 3.181274 6.153662 6.736117 2.692136 4.398668 3.826040 4.117788 5.030576 0.000000 6.587816 7.011630 6.084635 3.950422 3.498919 5.425308 2.193800 3.327822 1.108227 2.159306 6.331157 6.306632 5.656798 7.704509 7.403696 4.319349 4.349845 3.824089 2.439480 2.611470 4.202378 0.000000 6.311847 6.143156 4.795983 3.650753 2.937745 4.806398 2.192503 3.172489 1.110678 2.153867 5.945876 5.677779 4.620904 7.433190 7.178074 4.411993 3.890094 2.727888 3.087173 2.445902 4.101686 1.769470 0.000000 6.421227 6.791218 4.951583 3.526507 3.954760 4.619941 3.528463 2.121653 2.243861 1.099066 5.078804 5.963730 4.641925 7.815483 7.999773 4.088254 5.025742 4.095152 3.840565 4.393551 2.420761 2.507918 2.666063 0.000000 3.907336 4.452116 3.505891 2.908520 4.362011 2.207576 5.354219 2.828723 5.328374 4.111707 1.101510 3.495284 2.709189 5.339535 6.344223 3.164343 4.886882 4.567224 5.502296 6.356609 2.139779 6.155639 5.803933 4.518469 0.000000 2.574254 3.954138 4.523497 2.796582 4.204912 2.192384 5.246552 3.400185 5.677583 4.741254 1.102053 2.799978 3.432209 3.913872 5.022514 2.456350 4.365545 4.730609 5.130349 6.201966 3.090473 6.450012 6.341030 5.389358 1.798660 0.000000 3.166728 3.466247 3.617007 3.569519 4.791112 2.208273 6.093776 4.136528 6.425288 5.462986 1.103457 2.729226 2.773093 4.340329 5.584559 3.715895 4.963242 4.931299 6.265637 6.960636 3.751941 7.354708 6.830343 6.058526 1.781148 1.793167 0.000000 2.122880 2.463727 5.857101 4.878928 5.052346 4.065057 6.369567 6.328980 7.544410 7.403470 4.495726 2.583430 4.940300 1.104021 2.189790 4.630240 4.274322 5.379191 6.390274 6.730752 6.653078 8.423593 7.954576 8.398622 5.593244 4.337617 4.314623 0.000000 2.054890 3.765372 6.768781 4.863406 5.252790 4.433010 6.311653 6.239611 7.518069 7.322150 4.560221 3.281081 5.677482 1.101439 2.198480 4.222351 4.506319 5.902277 6.020509 6.782438 6.512029 8.239107 8.153697 8.285761 5.609925 3.974555 4.621055 1.810511 0.000000 3.446804 4.146990 7.501525 5.728541 5.392200 5.580878 6.273258 7.230063 7.731019 8.017900 6.308839 4.199353 6.559900 2.166770 1.105770 5.289245 4.335615 5.921028 6.093119 6.322092 7.824051 8.406940 8.203439 9.093047 7.346697 5.952043 6.460441 2.554710 2.534796 0.000000 2.727369 4.001001 6.826054 4.385539 4.061444 4.653560 4.736683 5.810045 6.197220 6.504981 5.443926 3.613284 5.790913 2.184487 1.103835 3.819034 3.072609 4.820367 4.404292 4.891219 6.473317 6.785851 6.800164 7.566623 6.366462 5.003080 5.883797 3.107653 2.555052 1.788852 0.000000 2.810341 2.858919 5.985091 4.472433 3.886768 4.361349 4.898621 5.973960 6.311305 6.671181 5.427906 3.044811 5.131568 2.182816 1.102893 4.324863 2.817901 4.252916 4.973825 4.907348 6.674898 7.088169 6.645545 7.762698 6.394002 5.326135 5.673754 2.511515 3.111988 1.787094 1.798323 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,11,14,9,10,7,8,5,13,4,12,6,3,2,1/CRV:5.3,7.3,9.2,11.3,13.1,14.1/rA:32OO1N1CCCCC3CC3CC3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s8s9;s6;s1s2s6;s3s6;s1;s14;s4;s5;s5;s7;s7;s8;s9;s9;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8196036 0.4390007 0.3549593 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= 7750 NPrTT= 39147 LenC2= 7260 LenP2D= 24341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.81D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.420409517571 -671.340558477170 0.079851040400 -671.587061095311 -0.246502618140 -671.637870586197 -0.050809490886 -671.750922831956 -0.113052245759 -671.756378661533 -0.005455829577 -671.757743785802 -0.001365124269 -671.758067110703 -0.000323324902 -671.758078795766 -0.000011685063 -671.758176718155 -0.000097922390 -671.758175756154 0.000000962001 -671.758177153231 -0.000001397076 -671.758177159948 -0.000000006718 -671.758177209860 -0.000000049911 -671.758177214687 -0.000000004827 -671.758177214706 -0.000000000019 -671.758177214766 -0.000000000060 -671.758177214786 -0.000000000021 -671.758177215 18 6.683039463041e+02 -3.596828546053e+03 1.240675641565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023804. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 1.74D+02 5.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 7.27D+01 2.97D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 2.84D-01 5.10D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 2.51D-04 1.95D-03. 51 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 1.83D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 1.13D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 4.38D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 442 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.309 1.047 131.196 5.723 1.172 116.047 240.588 1.208 208.629 19.183 21.708 231.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1919S 2018-03-25T12:52:36.000+02:00 -18.81928 -18.77468 -14.00962 -10.04396 -9.97522 -9.96926 -9.94258 -9.92875 -9.91132 -9.90500 -9.90445 -9.90234 -9.90074 -9.89907 -9.89894 -1.02190 -0.94517 -0.83375 -0.78364 -0.74489 -0.70905 -0.67604 -0.66927 -0.62189 -0.60158 -0.56277 -0.54668 -0.52701 -0.48468 -0.46172 -0.45674 -0.43326 -0.42153 -0.41922 -0.40465 -0.40092 -0.38625 -0.37586 -0.36726 -0.36206 -0.35916 -0.35292 -0.34536 -0.34286 -0.33840 -0.32866 -0.30876 -0.29881 -0.29424 -0.29337 -0.28325 -0.27813 -0.27194 -0.26972 -0.23969 -0.21709 -0.06222 -0.02696 -0.00970 -0.00581 0.03863 0.07090 0.07815 0.08887 0.09043 0.10114 0.10905 0.11277 0.11738 0.12187 0.12540 0.13694 0.14538 0.14980 0.15232 0.15695 0.16547 0.16875 0.17739 0.18418 0.18652 0.18958 0.19138 0.19863 0.20749 0.22383 0.23045 0.23859 0.24485 0.25038 0.26071 0.26659 0.27608 0.27805 0.28661 0.29254 0.29935 0.30750 0.31525 0.31620 0.32938 0.33819 0.35351 0.36105 0.36680 0.38491 0.39004 0.39740 0.40887 0.41363 0.42487 0.43236 0.44009 0.44700 0.46869 0.47331 0.48972 0.49694 0.51499 0.51826 0.54744 0.55867 0.57870 0.58901 0.61595 0.62253 0.65500 0.67229 0.68897 0.70354 0.72907 0.76567 0.77943 0.80184 0.83077 0.83807 0.85246 0.87893 0.89380 0.90160 0.93098 0.93712 0.95135 0.96097 0.99047 1.00097 1.03809 1.05430 1.06794 1.07150 1.08593 1.09056 1.09820 1.10497 1.13011 1.14887 1.18553 1.21115 1.21662 1.23354 1.25033 1.29521 1.34207 1.36377 1.39887 1.40999 1.52218 1.71543 1.75726 22.36491 22.46366 22.48724 22.55108 22.56639 22.60194 22.60924 22.63033 22.66070 22.67494 22.68364 22.73074 31.50035 41.51168 41.55491 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 O O N 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 -0.277099 -0.196954 -0.003973 -0.107256 -0.458041 0.170843 -0.438465 -0.212726 -0.442622 -0.204309 -0.732629 0.187447 -0.206780 -0.258678 -0.665203 0.242688 0.216904 0.238947 0.204028 0.211980 0.208379 0.213749 0.222324 0.204365 0.235049 0.245636 0.237657 0.238903 0.225602 0.223039 0.225415 0.251777 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 O O N C C C C C C C C C C C C -0.277099 -0.196954 -0.003973 0.135432 -0.002190 0.170843 -0.022457 -0.004346 -0.006548 0.000056 -0.014287 0.187447 -0.206780 0.205827 0.035029 0.00000 -5.46043895e-01 -1.53165132e+00 -1.61823478e+00 1.55308955e+02 1.04671135e+00 1.31195734e+02 5.72343728e+00 1.17247407e+00 1.16047430e+02 -10.7360 -0.0005 0.0001 0.0006 5.3799 11.0111 31.6285 49.2871 55.8839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7902 49.2479 55.7572 71.5627 81.9393 123.3049 139.3410 153.7826 200.4462 212.5080 231.6550 251.0622 260.4443 286.2226 307.7320 346.7270 369.1747 393.7042 427.5519 449.9268 468.6255 517.7662 576.8480 617.4555 685.3561 720.3295 723.4035 751.7240 790.7547 814.9550 823.0720 866.0572 877.1423 910.4490 935.0912 946.6492 974.6357 996.1553 1010.3086 1044.4713 1063.6086 1077.6024 1089.2880 1094.5514 1096.8002 1128.1851 1147.5949 1156.3871 1191.6538 1207.9513 1237.2787 1253.8681 1277.4978 1286.2743 1311.0720 1339.9711 1341.8240 1347.5790 1354.0950 1387.0277 1389.9916 1394.7645 1453.9337 1457.4209 1462.5274 1466.7426 1467.7977 1472.5111 1484.3410 1484.5363 1636.1445 1671.9330 2199.9419 2959.7358 2967.9286 2979.5504 2983.2943 2993.2393 3005.5426 3012.8158 3032.2947 3040.8920 3048.8060 3088.4527 3094.1930 3097.7222 3104.1869 3119.6445 3120.8312 3131.0262 3.5297 3.5496 3.2556 4.1087 4.5296 4.6117 3.9692 4.5197 1.8779 1.2453 1.6281 1.8934 2.4419 2.4720 2.6263 4.3014 4.1563 4.7865 5.1450 2.3688 4.3514 4.4423 5.4286 2.0327 4.8830 3.5120 1.8496 2.3664 2.0739 1.9632 2.2669 2.5554 1.7945 2.1721 2.2096 2.1361 1.2666 2.2900 2.5470 3.0548 2.2535 2.7430 1.8359 2.2153 2.1920 1.6359 1.3478 1.6641 2.5705 1.4666 1.2267 1.2886 1.1271 1.5378 1.3496 1.4563 1.4487 1.5457 1.2617 1.2904 1.2319 1.3548 1.0889 1.0912 1.0494 1.0524 1.0822 1.0898 1.0528 1.0541 10.4757 6.9776 12.6426 1.0633 1.0820 1.0646 1.0608 1.0359 1.0345 1.0940 1.0596 1.0989 1.1035 1.0975 1.1029 1.0852 1.0991 1.1016 1.1067 1.0972 0.0020 0.0051 0.0060 0.0124 0.0179 0.0413 0.0454 0.0630 0.0445 0.0331 0.0515 0.0703 0.0976 0.1193 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