Gaussian 09 GINC-KIMIK2033 CBGUSER 000221211 EM64L-G09RevD.01 30-Nov-2017 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 224.1948999999999 0 1 AuxInfo=1/0/N:15,16,8,6,14,13,10,12,7,11,9,4,5,2,3,1/E:(1,2)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s7;s4s8;s1;s7s11;s9;s11s13;s5;s5;s6;s6;s8;s8;s10;s10;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19202.inp" -scrdir="/scratch/" chk=000221211.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 000221211 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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 1 1 1 1 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 2 3 5 11 9 10 23 15 16 7 8 17 18 9 12 10 19 20 13 21 22 12 14 24 14 25 26 27 28 29 30 31 32 1.4529 1.4526 1.7328 1.7208 1.3836 1.4829 1.0109 1.4804 1.4804 1.5025 1.5343 1.1112 1.1087 1.4312 1.3875 1.535 1.1059 1.1086 1.4194 1.1157 1.1123 1.404 1.3988 1.097 1.3888 1.085 1.0967 1.1082 1.1042 1.1014 1.1014 1.1042 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 9 9 10 1 1 15 7 7 7 8 8 17 6 6 9 6 6 6 10 10 19 4 4 7 4 4 4 8 8 21 1 1 12 7 7 11 9 9 14 11 11 13 5 5 5 27 27 28 5 5 5 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 11 5 11 11 10 23 23 15 16 16 8 17 18 17 18 18 9 12 12 10 19 20 19 20 20 7 13 13 8 21 22 21 22 22 12 14 14 11 24 24 14 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 120.8146 105.9992 108.6789 105.9877 108.6909 105.6407 121.8096 120.5723 117.553 115.1662 115.1313 114.0096 111.4086 109.0966 110.6717 110.1333 109.6486 105.7264 119.8738 121.1734 118.9444 110.4114 110.4532 109.7134 109.9184 110.0427 106.2184 120.9798 119.2372 119.7814 110.8349 109.2234 108.7553 110.0566 110.5761 107.3107 119.8702 120.412 119.6948 121.1414 119.6619 119.1925 119.5219 120.4028 120.0683 120.8951 119.7389 119.3639 109.0563 109.599 114.3389 106.4823 109.1031 107.9677 114.3162 109.6205 109.0227 107.9839 109.1068 106.5007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 5 5 10 10 23 23 9 9 9 23 23 23 1 1 1 16 16 16 1 1 1 15 15 15 8 8 17 17 18 18 7 7 7 17 17 17 18 18 18 6 6 12 12 6 6 9 9 6 6 6 19 19 19 20 20 20 4 4 7 7 1 1 14 14 1 1 12 12 9 9 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 16 15 16 15 16 12 14 12 14 12 14 7 13 7 13 8 21 22 8 21 22 27 28 29 27 28 29 30 31 32 30 31 32 9 12 9 12 9 12 10 19 20 10 19 20 10 19 20 4 13 4 13 11 24 11 24 4 21 22 4 21 22 4 21 22 14 25 14 25 7 24 7 24 13 26 13 26 11 26 11 26 176.5021 -47.6926 46.971 -177.2237 -68.2677 67.5376 21.5624 -156.6882 154.8152 -23.4354 -91.8151 89.9343 -3.2271 177.23 179.7786 0.2356 29.8173 -91.6029 151.5766 -153.1015 85.4783 -31.3422 -49.1734 -165.3809 73.2564 174.5269 58.3195 -63.0433 -72.7705 165.8455 49.623 63.5448 -57.8392 -174.0617 -26.8765 154.1919 94.9255 -84.006 -149.1494 31.919 52.4362 174.2222 -69.0158 -68.7629 53.023 169.785 175.2972 -62.9168 53.8452 1.591 -178.8685 -179.4537 0.0868 179.5027 0.2462 0.5614 -178.695 -53.7174 67.2114 -174.4031 -175.8187 -54.8899 63.4957 67.5392 -171.532 -53.1465 179.7439 -1.2173 0.1954 179.2341 -179.7506 -0.4907 -1.4874 177.7725 -179.9709 0.5595 1.7754 -177.6942 -1.1327 178.3389 179.8253 -0.7031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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= 8778 NPrTT= 43748 LenC2= 7990 LenP2D= 26074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.28D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00559 0.00616 0.00639 0.00761 0.00812 0.00886 0.01069 0.01402 0.01421 0.01522 0.01833 0.01914 0.02016 0.02094 0.02153 0.02174 0.02484 0.03392 0.03471 0.04568 0.05101 0.05715 0.06112 0.06910 0.07004 0.07681 0.07719 0.07759 0.07902 0.09106 0.09240 0.09523 0.10285 0.10554 0.11063 0.12053 0.13491 0.14810 0.15853 0.15986 0.15997 0.15999 0.16000 0.16001 0.16006 0.16143 0.16456 0.17342 0.18005 0.19038 0.19588 0.19722 0.20136 0.21354 0.22662 0.24105 0.24641 0.25002 0.26372 0.28102 0.28490 0.31163 0.32012 0.32405 0.32475 0.32737 0.32761 0.32798 0.32879 0.33047 0.33223 0.33266 0.33504 0.33528 0.33972 0.34049 0.34098 0.34537 0.34760 0.35422 0.37610 0.40687 0.44243 0.44527 0.45834 0.46191 0.46956 0.48531 0.52048 0.94729 RFO step: Lambda=-1.63284749D-07. 1 2 0.00108737 0.00000089 0.00000192 0.00000185 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 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 D82 3.07797 3.07674 3.61303 3.54048 2.62837 2.78211 1.92620 2.79835 2.79832 2.87887 2.92269 2.09667 2.08855 2.71554 2.65921 2.91641 2.08800 2.09004 2.70019 2.10082 2.08944 2.65972 2.66158 2.07218 2.65351 2.07268 2.06874 2.08398 2.08911 2.10572 2.10592 2.08900 2.08388 2.15499 1.82239 1.87396 1.82131 1.87564 1.90501 2.15138 2.06047 2.06598 1.92412 1.92369 2.00979 1.94181 1.91447 1.92034 1.90292 1.92668 1.85555 2.08570 2.12176 2.07564 1.92097 1.92822 1.91976 1.90543 1.90717 1.88172 2.09862 2.09484 2.08971 1.92306 1.93485 1.89569 1.90850 1.92627 1.87497 2.07270 2.07388 2.13634 2.09182 2.10352 2.08722 2.11000 2.08573 2.08736 2.06269 2.10151 2.11845 1.89800 1.87370 1.99104 1.88485 1.91900 1.89407 1.99097 1.87376 1.89728 1.89454 1.91853 1.88567 -3.11502 -0.87728 0.88507 3.12282 -1.11567 1.12208 0.34530 -2.77180 2.69744 -0.41965 -1.62043 1.54566 -0.06531 3.07268 -3.09390 0.04408 0.53902 -1.57608 2.65093 -2.71591 1.45218 -0.60400 -0.81835 -2.85351 1.33042 -3.00803 1.23999 -0.85926 -1.32939 2.85396 0.81818 0.86052 -1.23932 3.00809 -0.46829 2.68700 1.63864 -1.48925 -2.60920 0.54610 0.92416 3.02972 -1.17813 -1.18954 0.91601 2.99136 3.06141 -1.11622 0.95912 0.02548 -3.11252 -3.12946 0.01573 3.11556 0.01205 -0.01241 -3.11591 -0.95158 1.17918 -3.04509 -3.07079 -0.94004 1.11888 1.15829 -2.99415 -0.93523 3.14105 -0.01590 -0.00413 3.12211 -3.11885 -0.01499 -0.00268 3.10118 3.13045 0.02352 0.01430 -3.09263 -0.01064 3.09593 -3.13686 -0.03028 -0.00006 -0.00003 -0.00002 0.00020 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00001 -0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00025 0.00097 0.00006 0.00005 -0.00005 -0.00024 -0.00023 -0.00008 -0.00006 0.00002 0.00001 -0.00006 0.00008 -0.00006 0.00001 0.00001 -0.00004 0.00004 0.00004 -0.00015 -0.00020 -0.00004 0.00009 -0.00005 -0.00003 0.00004 0.00005 0.00003 0.00004 0.00003 0.00005 -0.00012 0.00015 0.00011 0.00026 0.00012 -0.00063 -0.00006 0.00011 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-0.00035 -0.00032 -0.00047 0.00035 0.00020 -0.00004 0.00012 0.00003 0.00019 3.07781 3.07663 3.61324 3.54179 2.62846 2.78205 1.92617 2.79813 2.79809 2.87881 2.92262 2.09668 2.08857 2.71552 2.65932 2.91639 2.08800 2.09007 2.70020 2.10084 2.08944 2.65961 2.66140 2.07215 2.65362 2.07265 2.06874 2.08401 2.08914 2.10575 2.10596 2.08902 2.08390 2.15477 1.82259 1.87413 1.82164 1.87577 1.90428 2.15134 2.06061 2.06599 1.92393 1.92329 2.00969 1.94178 1.91447 1.92038 1.90293 1.92672 1.85550 2.08575 2.12175 2.07561 1.92095 1.92823 1.91973 1.90545 1.90730 1.88162 2.09858 2.09477 2.08983 1.92307 1.93477 1.89561 1.90857 1.92639 1.87493 2.07251 2.07370 2.13668 2.09162 2.10355 2.08739 2.10993 2.08575 2.08740 2.06253 2.10166 2.11847 1.89805 1.87387 1.99109 1.88468 1.91893 1.89403 1.99099 1.87392 1.89738 1.89446 1.91849 1.88549 -3.11614 -0.87896 0.88391 3.12108 -1.11682 1.12035 0.34553 -2.77093 2.69762 -0.41884 -1.62016 1.54657 -0.06504 3.07257 -3.09480 0.04281 0.53892 -1.57622 2.65093 -2.71482 1.45322 -0.60281 -0.81761 -2.85269 1.33115 -3.00652 1.24159 -0.85776 -1.32853 2.85479 0.81908 0.86070 -1.23916 3.00832 -0.46821 2.68707 1.63870 -1.48921 -2.60917 0.54610 0.92423 3.02980 -1.17818 -1.18946 0.91611 2.99132 3.06154 -1.11607 0.95913 0.02521 -3.11241 -3.12969 0.01587 3.11574 0.01217 -0.01225 -3.11582 -0.95167 1.17904 -3.04517 -3.07090 -0.94019 1.11879 1.15822 -2.99426 -0.93528 3.14123 -0.01579 -0.00432 3.12184 -3.11860 -0.01467 -0.00310 3.10083 3.13013 0.02305 0.01465 -3.09243 -0.01068 3.09605 -3.13683 -0.03010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000020 0.007342 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400210e-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 R33 1 1 1 1 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 2 3 5 11 9 10 23 15 16 7 8 17 18 9 12 10 19 20 13 21 22 12 14 24 14 25 26 27 28 29 30 31 32 1.6288 1.6281 1.9119 1.8735 1.3909 1.4722 1.0193 1.4808 1.4808 1.5234 1.5466 1.1095 1.1052 1.437 1.4072 1.5433 1.1049 1.106 1.4289 1.1117 1.1057 1.4075 1.4084 1.0965 1.4042 1.0968 1.0947 1.1028 1.1055 1.1143 1.1144 1.1054 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 9 9 10 1 1 15 7 7 7 8 8 17 6 6 9 6 6 6 10 10 19 4 4 7 4 4 4 8 8 21 1 1 12 7 7 11 9 9 14 11 11 13 5 5 5 27 27 28 5 5 5 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 11 5 11 11 10 23 23 15 16 16 8 17 18 17 18 18 9 12 12 10 19 20 19 20 20 7 13 13 8 21 22 21 22 22 12 14 14 11 24 24 14 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 123.4716 104.4153 107.3702 104.3535 107.4663 109.1491 123.2648 118.0562 118.3721 110.244 110.2193 115.1524 111.2577 109.6909 110.0274 109.0295 110.3904 106.3155 119.5019 121.5679 118.9257 110.0637 110.4791 109.9942 109.1733 109.2726 107.8145 120.2423 120.0257 119.7316 110.183 110.8587 108.615 109.349 110.3674 107.4277 118.7567 118.8244 122.4033 119.8526 120.5228 119.5889 120.8942 119.5033 119.5967 118.1834 120.4079 121.3781 108.7473 107.3548 114.0781 107.9942 109.9505 108.5225 114.074 107.3583 108.7063 108.5491 109.9234 108.0407 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 5 5 10 10 23 23 9 9 9 23 23 23 1 1 1 16 16 16 1 1 1 15 15 15 8 8 17 17 18 18 7 7 7 17 17 17 18 18 18 6 6 12 12 6 6 9 9 6 6 6 19 19 19 20 20 20 4 4 7 7 1 1 14 14 1 1 12 12 9 9 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 15 16 15 16 15 16 12 14 12 14 12 14 7 13 7 13 8 21 22 8 21 22 27 28 29 27 28 29 30 31 32 30 31 32 9 12 9 12 9 12 10 19 20 10 19 20 10 19 20 4 13 4 13 11 24 11 24 4 21 22 4 21 22 4 21 22 14 25 14 25 7 24 7 24 13 26 13 26 11 26 11 -178.4777 -50.2642 50.7107 178.9242 -63.9232 64.2903 19.7842 -158.8122 154.5519 -24.0444 -92.8436 88.5601 -3.7421 176.0513 -177.2676 2.5258 30.8836 -90.3025 151.8873 -155.6102 83.2037 -34.6065 -46.888 -163.4942 76.2276 -172.3475 71.0463 -49.2319 -76.1683 163.52 46.8784 49.304 -71.0077 172.3507 -26.8312 153.9539 93.8869 -85.328 -149.496 31.2892 52.9503 173.5899 -67.5017 -68.1559 52.4837 171.3921 175.4058 -63.9546 54.9538 1.4596 -178.3344 -179.3047 0.9013 178.5085 0.6906 -0.7108 -178.5287 -54.5213 67.5619 -174.471 -175.9434 -53.8602 64.1069 66.3649 -171.552 -53.5848 179.9691 -0.911 -0.2364 178.8835 -178.6971 -0.8587 -0.1537 177.6847 179.3616 1.3479 0.8191 -177.1947 -0.6096 177.3839 -179.7287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1948999999999 AuxInfo=1/0/N:15,16,8,6,14,13,10,12,7,11,9,4,5,2,3,1/E:(1,2)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s7;s4s8;s1;s7s11;s9;s11s13;s5;s5;s6;s6;s8;s8;s10;s10;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452932 0.000000 1.452579 2.526509 0.000000 5.910858 6.523088 6.520229 0.000000 1.732770 2.549770 2.549312 6.596988 0.000000 5.221572 5.202815 6.320563 2.894328 5.903247 0.000000 4.006604 4.301864 4.980951 2.449743 4.770923 1.502459 0.000000 6.445798 6.607965 7.475231 2.484850 6.954087 1.534312 2.508863 0.000000 4.527485 5.173956 5.179299 1.383552 5.273339 2.539297 1.431246 2.849725 0.000000 6.823714 7.188541 7.611606 1.482897 7.495253 2.520549 2.902931 1.535014 2.505206 0.000000 1.720796 2.583331 2.583250 4.190073 2.751621 3.813859 2.431300 4.901416 2.806733 5.141282 0.000000 2.709024 2.930030 3.838459 3.699377 3.568066 2.518080 1.387506 3.772997 2.428126 4.290027 1.403987 0.000000 4.007223 4.980126 4.318239 2.418075 4.756106 3.839925 2.465978 4.247877 1.419356 3.796124 2.424931 2.807784 0.000000 2.711961 3.843940 2.946199 3.682558 3.552742 4.317019 2.814781 5.081124 2.426087 4.930896 1.398796 2.423542 1.388780 0.000000 2.715815 3.887717 2.970269 6.652704 1.480376 6.550060 5.287810 7.369179 5.427109 7.723682 3.299167 4.324301 4.648328 3.534679 0.000000 2.715300 2.975788 3.887295 6.641470 1.480386 5.486375 4.652342 6.489136 5.408869 7.300084 3.290598 3.546571 5.247315 4.290278 2.483239 0.000000 5.580043 5.387895 6.601229 3.353159 6.506014 1.111239 2.141189 2.182361 3.085041 2.843219 4.258392 2.988294 4.335327 4.786085 7.260771 6.187361 0.000000 5.225409 5.013257 6.484448 3.891095 5.711636 1.108713 2.159333 2.174249 3.409089 3.481347 4.066236 2.686582 4.588222 4.832465 6.499576 5.048669 1.769739 0.000000 7.347515 7.356965 8.429760 3.438859 7.861155 2.182405 3.465694 1.105870 3.914923 2.176200 5.872231 4.648215 5.326334 6.141482 8.361864 7.284718 2.483264 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AuxInfo=1/0/N:15,16,8,6,14,13,10,12,7,11,9,4,5,2,3,1/E:(1,2)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s7;s4s8;s1;s7s11;s9;s11s13;s5;s5;s6;s6;s8;s8;s10;s10;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628792 0.000000 1.628141 2.868620 0.000000 6.067364 6.728803 6.734640 0.000000 1.911931 2.803385 2.801735 6.947769 0.000000 5.384628 5.352633 6.588085 2.890599 6.266472 0.000000 4.153448 4.476003 5.222003 2.452104 5.118250 1.523434 0.000000 6.620303 6.780672 7.744040 2.473268 7.324714 1.546619 2.534050 0.000000 4.676521 5.383242 5.393030 1.390873 5.615927 2.557725 1.437002 2.866859 0.000000 6.990241 7.378638 7.843921 1.472228 7.864852 2.532096 2.923294 1.543298 2.519588 0.000000 1.873540 2.825809 2.827032 4.193932 3.084748 3.844954 2.435753 4.932011 2.803115 5.157437 0.000000 2.833431 3.090656 4.078338 3.723214 3.886425 2.558438 1.407193 3.818068 2.449752 4.329995 1.407465 0.000000 4.139945 5.211155 4.492635 2.442367 5.069195 3.869425 2.478566 4.275846 1.428879 3.817364 2.413205 2.826342 0.000000 2.835194 4.092773 3.111868 3.728655 3.844944 4.385830 2.862848 5.146942 2.464506 4.982964 1.408446 2.467641 1.404177 0.000000 2.794217 4.099825 3.104851 6.896228 1.480825 6.798709 5.511452 7.633800 5.653305 7.982454 3.483653 4.508919 4.852835 3.705036 0.000000 2.793793 3.101821 4.098221 6.899195 1.480807 5.783603 4.913341 6.796589 5.652549 7.594152 3.487227 3.768704 5.449434 4.464287 2.499929 0.000000 5.750025 5.539509 6.866305 3.337970 6.877742 1.109508 2.165852 2.177625 3.101330 2.830743 4.300359 3.043426 4.363762 4.859416 7.508507 6.489542 0.000000 5.372541 5.123093 6.755835 3.884680 6.052314 1.105215 2.166933 2.191953 3.419104 3.496539 4.094099 2.711127 4.609860 4.893343 6.736677 5.343761 1.772421 0.000000 7.522768 7.514282 8.701982 3.421059 8.234411 2.192862 3.490829 1.104921 3.928905 2.173177 5.906192 4.696318 5.350792 6.206849 8.630466 7.604179 2.473060 2.564629 0.000000 6.659505 6.938586 7.830167 2.771490 7.079871 2.187473 2.846552 1.106001 3.089565 2.175263 5.013052 3.996737 4.361200 5.194127 7.277028 6.449517 3.092634 2.500467 1.786568 0.000000 7.346232 7.607228 8.134173 2.137493 8.431722 2.830533 3.352685 2.180493 3.060470 1.111706 5.559212 4.702750 4.305811 5.425172 8.647232 8.226132 2.677284 3.846164 2.464064 3.088669 0.000000 7.927309 8.392321 8.752028 2.104570 8.673307 3.496844 3.916538 2.189084 3.361293 1.105684 6.078003 5.313628 4.523869 5.781734 8.672073 8.365105 3.849001 4.346168 2.543127 2.477540 1.787378 0.000000 6.603581 7.423800 7.072581 1.019303 7.462343 3.908803 3.363067 3.385920 2.075361 2.152356 4.754093 4.522369 2.607649 4.005691 7.234861 7.543112 4.300654 4.900621 4.259487 3.585695 2.682723 2.385227 0.000000 2.932394 2.611051 4.386331 4.625090 3.895127 2.784193 2.179448 4.210969 3.452617 4.992131 2.169680 1.096549 3.922174 3.449506 4.824558 3.533129 3.145830 2.541746 4.914875 4.409132 5.292567 5.990283 5.496087 0.000000 5.002160 6.190095 5.090377 2.676729 5.848362 4.743788 3.470114 4.896689 2.188224 4.146446 3.411233 3.923097 1.096815 2.167031 5.405032 6.332915 5.202995 5.560493 5.951559 4.948308 4.622268 4.657414 2.401297 5.018848 0.000000 2.949580 4.423748 2.665013 4.623224 3.839004 5.479382 3.956696 6.213536 3.463957 5.958676 2.177844 3.453342 2.184247 1.094732 3.433568 4.763146 5.922124 5.968721 7.282020 6.223979 6.383278 6.699828 4.727904 4.340978 2.516128 0.000000 2.825242 4.293122 2.520711 7.101368 2.111565 7.258482 5.863404 8.121595 5.850381 8.298134 3.627675 4.867238 4.843197 3.604083 1.102795 3.425820 7.873514 7.323469 9.152589 7.861295 8.886100 9.009718 7.340224 5.281037 5.270217 3.031432 0.000000 3.751317 4.881848 4.014035 7.838723 2.095622 7.693327 6.477064 8.476179 6.640859 8.894152 4.552359 5.486746 5.870154 4.781852 1.105509 2.818642 8.453181 7.542934 9.449286 8.025732 9.613234 9.531210 8.164622 5.711794 6.371258 4.477966 1.786490 0.000000 3.182501 4.538639 3.646552 6.073530 2.186527 6.215210 4.931198 6.875688 4.926240 7.172979 3.230311 4.155935 4.160421 3.238972 1.114297 2.762071 7.016307 6.223961 7.897710 6.438822 7.918280 7.781041 6.372819 4.640454 4.661657 3.115855 1.815597 1.801799 0.000000 3.181419 3.639627 4.539408 6.076181 2.186549 5.056072 4.234978 5.909043 4.924495 6.727420 3.233320 3.316884 4.856362 4.101802 2.762519 1.114407 5.885305 4.639997 6.732959 5.462703 7.444642 7.428878 6.727503 3.239488 5.732043 4.565390 3.748368 3.181566 2.555470 0.000000 3.751046 4.012931 4.879535 7.841138 2.095608 6.741315 5.936521 7.671050 6.639818 8.520186 4.555131 4.848915 6.408239 5.434607 2.818343 1.105450 7.490736 6.228418 8.447586 7.224133 9.206824 9.230957 8.458951 4.584124 7.232064 5.636667 3.808704 2.688802 3.180273 1.802141 0.000000 2.823881 2.515835 4.288647 7.106231 2.110987 5.584585 4.887112 6.754779 5.849092 7.660255 3.633109 3.657211 5.813804 4.840136 3.425420 1.102744 6.163078 5.030999 7.465120 6.533267 8.185562 8.507310 7.845154 3.117779 6.790127 5.246894 4.207628 3.808593 3.747872 1.815345 1.786928 0.000000 0.9654432 0.2549194 0.2402836 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= 197 197 197 197 197 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 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= 8778 NPrTT= 43748 LenC2= 7921 LenP2D= 25648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.00D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1085.02652366321 -1085.04051743750 -0.013993774287 -1085.41621278679 -0.375695349290 -1085.49285520964 -0.076642422853 -1085.57316348977 -0.080308280133 -1085.57821004442 -0.005046554644 -1085.57898668411 -0.000776639691 -1085.57925121588 -0.000264531773 -1085.57925291306 -0.000001697184 -1085.57919881994 0.000054093123 -1085.57919868532 0.000000134622 -1085.57919915731 -0.000000471989 -1085.57919928816 -0.000000130855 -1085.57919930454 -0.000000016377 -1085.57919930548 -0.000000000945 -1085.57919930552 -0.000000000033 -1085.57919930552 -0.000000000003 -1085.57919930550 0.000000000021 -1085.57919931 18 1.082729718810e+03 -5.147959834845e+03 1.679711149351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22286237e+00 2.97656048e-02 -1.99130699e+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 16 8 8 7 7 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 -0.046661194 0.009284246 -0.092136279 0.015087391 0.141513146 0.103479693 0.078523150 -0.152656128 0.040582056 -0.009240426 0.016982741 0.001244111 0.015278576 0.014082359 -0.051036608 -0.002333878 0.010107534 0.005095855 -0.005346098 -0.005575946 -0.002024198 -0.003559585 0.004522711 -0.004279607 -0.003676612 -0.005391876 -0.003679886 -0.004457542 -0.008626185 0.000892370 -0.055305381 -0.006511350 -0.005056932 0.008629644 0.008231097 0.000833251 -0.001385414 0.005877480 0.001973399 0.011251499 -0.015249395 -0.004875205 0.011657502 -0.006138133 0.005243566 0.008783346 0.007595665 0.008274030 -0.001989183 0.000443886 -0.001169564 0.000324551 -0.002012563 0.000677259 -0.000879058 -0.001549455 0.001293842 0.000218319 -0.002275571 0.000837373 -0.000122185 0.002300290 -0.002595193 0.003218118 0.000366960 0.002357284 0.001052433 -0.007041351 -0.001353557 0.000122695 -0.000182578 0.000490368 -0.002792546 -0.006410637 -0.001851124 0.000717801 0.000949153 0.001102825 -0.002546758 0.002509831 -0.000213063 0.000109000 0.003085779 0.001568644 -0.007597484 -0.000314464 -0.002060253 -0.007298424 -0.001970111 -0.002479220 0.001478799 -0.003107566 0.000256385 -0.001261056 -0.002839572 -0.001391619 0.152656128 0.029059989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1085.64533458278 -1085.64535032943 -0.000015746648 -1085.64534390152 0.000006427911 -1085.64535103760 -0.000007136083 -1085.64558006742 -0.000229029814 -1085.64558014504 -0.000000077628 -1085.64558006257 0.000000082470 -1085.64558050874 -0.000000446163 -1085.64558054968 -0.000000040942 -1085.64558055095 -0.000000001268 -1085.64558055121 -0.000000000259 -1085.64558055126 -0.000000000054 -1085.64558055128 -0.000000000018 -1085.64558055125 0.000000000028 -1085.64558055 14 1.081216694396e+03 -5.057715783591e+03 1.635883221652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 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1.17432 0.81430 0.73197 0.62463 0.85157 0.83264 0.94660 0.12308 0.08370 0.21184 1.17437 0.81395 0.73889 0.60705 0.78583 0.93074 0.87649 -0.02432 0.00685 0.24416 1.17436 0.81391 0.74849 0.59296 0.91343 0.93631 0.77306 0.00808 0.22995 0.22359 1.17430 0.81412 0.74318 0.55075 0.90579 0.90876 0.82181 0.08676 0.14134 0.26915 1.17439 0.81404 0.75416 0.54166 0.93178 0.91877 0.76289 0.03099 0.09073 0.20011 1.17427 0.81439 0.73403 0.69694 0.94584 0.86824 0.87117 0.21228 0.14480 0.16140 1.17427 0.81439 0.73406 0.69668 0.92532 0.81808 0.94176 0.19832 0.10042 0.21798 0.50989 0.26200 0.51294 0.25174 0.51294 0.27498 0.51242 0.26118 0.51372 0.26732 0.51537 0.26375 0.49851 0.20237 0.50794 0.20868 0.51402 0.25898 0.50845 0.21345 0.50596 0.21839 0.50709 0.24822 0.50884 0.28354 0.50881 0.28508 0.50708 0.24862 0.50597 0.21824 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 S O O N N 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 0.969389 -0.546352 -0.543632 -0.417183 -0.227183 -0.530974 0.372299 -0.402475 0.285506 -0.394665 -0.154018 -0.414122 -0.415960 -0.219519 -0.623356 -0.621289 0.228118 0.235320 0.212083 0.226398 0.218959 0.220884 0.299124 0.283379 0.227005 0.278101 0.275644 0.244694 0.207620 0.206110 0.244303 0.275792 0.00000 -3.39633645e+00 -1.50138177e-03 -2.06307080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6326 -0.0038 -5.2438 10.1005 -102.4703 -97.5615 -107.6325 3.4433 -15.7443 1.2138 0.0844 4.9933 -5.0777 3.4433 -15.7443 1.2138 -217.9528 -20.9449 -13.5172 -47.2998 -7.4483 -57.7243 -23.4318 -3.3140 -16.7415 -9.1936 -4669.2175 -911.7160 -651.5578 81.1179 -92.7960 68.8141 3.9108 -11.8187 -24.8634 -918.4060 -887.6075 -284.8396 16.6857 -14.2019 3.4826 0 -1085.6455806 2.117E-9 4.47E-5 0.0627825,3.7123729,-3.7751554,2.5599991,-11.7055356,0.9024013 C01 [X(C11H16N2O2S1)] -3.3963364 -0.0015014 -2.0630708 @ 0.000226107 0.000051900 0.000078696 0.000006433 -0.000067060 -0.000014188 -0.000019491 0.000021969 0.000005883 -0.000030779 -0.000026243 0.000015712 -0.000004203 0.000004149 0.000009465 0.000002274 -0.000013510 -0.000019559 -0.000055603 -0.000004058 -0.000004280 0.000014375 -0.000023507 0.000014299 0.000047505 0.000035029 -0.000019657 0.000005179 0.000034476 -0.000007023 -0.000278140 -0.000053901 -0.000110346 0.000075311 0.000014993 0.000020121 -0.000039003 -0.000025788 -0.000008744 0.000069036 0.000028200 0.000038424 -0.000016868 0.000024610 0.000004167 -0.000026259 -0.000035370 0.000005203 -0.000001292 0.000003208 0.000004426 0.000001789 0.000005285 0.000007495 0.000002353 0.000007412 -0.000007756 0.000005583 0.000019195 -0.000009341 -0.000002018 -0.000006868 -0.000004056 0.000002322 -0.000005728 -0.000003328 -0.000007243 0.000019777 -0.000023171 -0.000007184 -0.000004762 0.000003770 -0.000003326 0.000008292 -0.000002506 -0.000007196 -0.000004513 -0.000010075 0.000002274 -0.000008263 0.000000193 0.000014504 -0.000014251 0.000008114 0.000000972 0.000006574 0.000001511 0.000004763 -0.000005806 0.000006098 0.000006556 0.000010477 0.000014623 0.000011268 0.000004084 0.000005833 224.1948999999999 AuxInfo=1/0/N:15,16,8,6,14,13,10,12,7,11,9,4,5,2,3,1/E:(1,2)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s7;s4s8;s1;s7s11;s9;s11s13;s5;s5;s6;s6;s8;s8;s10;s10;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000221211 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:15,16,8,6,14,13,10,12,7,11,9,4,5,2,3,1/E:(1,2)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s7;s4s8;s1;s7s11;s9;s11s13;s5;s5;s6;s6;s8;s8;s10;s10;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18510.inp" -scrdir="/scratch/" chk=000221211-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 000221211 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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| 0.000260 0.000064 0.038789 0.011093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.336687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.9702715686 200 460 200 64 64 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 0 224.1948999999999 AuxInfo=1/0/N:15,16,8,6,14,13,10,12,7,11,9,4,5,2,3,1/E:(1,2)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s7;s4s8;s1;s7s11;s9;s11s13;s5;s5;s6;s6;s8;s8;s10;s10;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628792 0.000000 1.628141 2.868620 0.000000 6.067364 6.728803 6.734640 0.000000 1.911932 2.803386 2.801735 6.947769 0.000000 5.384629 5.352634 6.588085 2.890599 6.266473 0.000000 4.153449 4.476003 5.222004 2.452104 5.118250 1.523434 0.000000 6.620303 6.780672 7.744041 2.473269 7.324715 1.546619 2.534050 0.000000 4.676521 5.383243 5.393030 1.390872 5.615927 2.557725 1.437002 2.866859 0.000000 6.990241 7.378637 7.843921 1.472228 7.864851 2.532096 2.923293 1.543297 2.519587 0.000000 1.873540 2.825809 2.827032 4.193932 3.084748 3.844954 2.435754 4.932012 2.803117 5.157437 0.000000 2.833432 3.090657 4.078338 3.723214 3.886426 2.558438 1.407193 3.818068 2.449752 4.329995 1.407465 0.000000 4.139944 5.211155 4.492635 2.442367 5.069194 3.869425 2.478566 4.275847 1.428879 3.817364 2.413205 2.826342 0.000000 2.835194 4.092773 3.111868 3.728655 3.844944 4.385830 2.862848 5.146942 2.464507 4.982964 1.408447 2.467641 1.404176 0.000000 2.794217 4.099825 3.104851 6.896228 1.480825 6.798709 5.511452 7.633801 5.653305 7.982454 3.483652 4.508919 4.852834 3.705037 0.000000 2.793793 3.101822 4.098222 6.899196 1.480807 5.783604 4.913341 6.796590 5.652549 7.594152 3.487227 3.768705 5.449434 4.464287 2.499929 0.000000 5.750025 5.539509 6.866305 3.337971 6.877742 1.109507 2.165852 2.177625 3.101331 2.830743 4.300359 3.043425 4.363763 4.859416 7.508507 6.489542 0.000000 5.372541 5.123094 6.755835 3.884680 6.052314 1.105216 2.166932 2.191953 3.419104 3.496539 4.094099 2.711127 4.609860 4.893343 6.736677 5.343761 1.772421 0.000000 7.522768 7.514282 8.701982 3.421060 8.234412 2.192862 3.490829 1.104921 3.928905 2.173177 5.906192 4.696318 5.350792 6.206849 8.630467 7.604180 2.473061 2.564629 0.000000 6.659505 6.938587 7.830167 2.771490 7.079871 2.187474 2.846552 1.106002 3.089565 2.175262 5.013052 3.996737 4.361200 5.194127 7.277029 6.449518 3.092635 2.500467 1.786569 0.000000 7.346232 7.607228 8.134173 2.137493 8.431722 2.830533 3.352684 2.180492 3.060470 1.111706 5.559212 4.702750 4.305812 5.425172 8.647232 8.226133 2.677284 3.846164 2.464064 3.088669 0.000000 7.927309 8.392321 8.752028 2.104571 8.673307 3.496844 3.916538 2.189085 3.361292 1.105685 6.078004 5.313628 4.523869 5.781734 8.672073 8.365105 3.849002 4.346168 2.543128 2.477540 1.787379 0.000000 6.603581 7.423800 7.072581 1.019303 7.462343 3.908803 3.363067 3.385920 2.075360 2.152356 4.754094 4.522369 2.607650 4.005691 7.234861 7.543112 4.300655 4.900621 4.259487 3.585695 2.682724 2.385227 0.000000 2.932394 2.611052 4.386331 4.625090 3.895128 2.784193 2.179448 4.210969 3.452617 4.992130 2.169680 1.096549 3.922174 3.449506 4.824558 3.533130 3.145830 2.541745 4.914875 4.409132 5.292567 5.990283 5.496087 0.000000 5.002159 6.190094 5.090376 2.676729 5.848362 4.743788 3.470114 4.896689 2.188224 4.146446 3.411233 3.923096 1.096815 2.167030 5.405032 6.332915 5.202995 5.560492 5.951559 4.948308 4.622268 4.657414 2.401297 5.018848 0.000000 2.949580 4.423748 2.665013 4.623223 3.839004 5.479382 3.956696 6.213536 3.463957 5.958675 2.177843 3.453341 2.184247 1.094732 3.433568 4.763146 5.922123 5.968720 7.282020 6.223979 6.383278 6.699828 4.727904 4.340978 2.516128 0.000000 2.825242 4.293122 2.520711 7.101368 2.111565 7.258483 5.863404 8.121596 5.850382 8.298134 3.627675 4.867239 4.843196 3.604083 1.102795 3.425820 7.873514 7.323469 9.152590 7.861296 8.886101 9.009718 7.340224 5.281037 5.270216 3.031432 0.000000 3.751316 4.881848 4.014035 7.838722 2.095621 7.693327 6.477063 8.476179 6.640859 8.894151 4.552358 5.486747 5.870153 4.781851 1.105509 2.818642 8.453180 7.542933 9.449286 8.025732 9.613234 9.531209 8.164621 5.711794 6.371257 4.477965 1.786490 0.000000 3.182501 4.538639 3.646552 6.073531 2.186527 6.215211 4.931199 6.875689 4.926241 7.172980 3.230311 4.155936 4.160421 3.238973 1.114297 2.762071 7.016307 6.223961 7.897711 6.438823 7.918281 7.781041 6.372820 4.640455 4.661657 3.115855 1.815597 1.801798 0.000000 3.181418 3.639627 4.539408 6.076181 2.186549 5.056073 4.234978 5.909043 4.924495 6.727420 3.233319 3.316884 4.856362 4.101802 2.762519 1.114407 5.885305 4.639997 6.732959 5.462704 7.444642 7.428878 6.727503 3.239488 5.732043 4.565390 3.748368 3.181566 2.555471 0.000000 3.751046 4.012932 4.879535 7.841138 2.095607 6.741316 5.936522 7.671050 6.639819 8.520186 4.555131 4.848916 6.408239 5.434608 2.818343 1.105449 7.490736 6.228418 8.447587 7.224134 9.206824 9.230958 8.458951 4.584125 7.232064 5.636667 3.808705 2.688802 3.180273 1.802142 0.000000 2.823881 2.515835 4.288647 7.106231 2.110987 5.584585 4.887112 6.754779 5.849092 7.660254 3.633109 3.657212 5.813803 4.840136 3.425419 1.102744 6.163077 5.030998 7.465120 6.533267 8.185562 8.507310 7.845154 3.117779 6.790126 5.246893 4.207628 3.808593 3.747871 1.815344 1.786927 0.000000 C11H16N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:15,16,8,6,14,13,10,12,7,11,9,4,5,2,3,1/E:(1,2)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32SO1O1NNCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s7;s4s8;s1;s7s11;s9;s11s13;s5;s5;s6;s6;s8;s8;s10;s10;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9654431 0.2549193 0.2402836 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= 8778 NPrTT= 43748 LenC2= 7921 LenP2D= 25648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.00D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1085.04655114970 -1084.68106600859 0.365485141117 -1085.13072988759 -0.449663879003 -1085.41300266365 -0.282272776060 -1085.61273656628 -0.199733902634 -1085.63637568379 -0.023639117507 -1085.64238108502 -0.006005401228 -1085.64500025655 -0.002619171535 -1085.64535754608 -0.000357289527 -1085.64543090295 -0.000073356867 -1085.64543406062 -0.000003157671 -1085.64556913357 -0.000135072949 -1085.64556929375 -0.000000160183 -1085.64556933911 -0.000000045362 -1085.64556949901 -0.000000159899 -1085.64556955421 -0.000000055201 -1085.64556955669 -0.000000002482 -1085.64556955710 -0.000000000406 -1085.64556955720 -0.000000000098 -1085.64556955721 -0.000000000013 -1085.64556956 20 1.081216757878e+03 -5.057715917567e+03 1.635883318563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084740. 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= 20100 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= 8.79D-15 1.01D-09 XBig12= 5.40D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 2.04D+02 3.72D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 4.89D-01 1.08D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 1.65D-04 1.38D-03. 62 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 2.39D-08 1.60D-05. 7 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 3.00D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 1.04D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.20D-15 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.563 -1.361 157.557 1.778 4.503 121.221 425.231 -1.244 361.614 -8.828 21.976 238.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1953.500S 2017-11-30T14:49:48.000+01:00 -88.27972 -18.74907 -18.74891 -14.03219 -14.02666 -9.96693 -9.95370 -9.93950 -9.92639 -9.92618 -9.92329 -9.92195 -9.92185 -9.91911 -9.91829 -9.91695 -7.87102 -5.89108 -5.88871 -5.88839 -0.95728 -0.87956 -0.86535 -0.83220 -0.79069 -0.74303 -0.71078 -0.68777 -0.65078 -0.64130 -0.61066 -0.58353 -0.57596 -0.54664 -0.50812 -0.49813 -0.46856 -0.46227 -0.44076 -0.43157 -0.41598 -0.41032 -0.40559 -0.40133 -0.39266 -0.38966 -0.37545 -0.37199 -0.36452 -0.35760 -0.35397 -0.34413 -0.33417 -0.31862 -0.31405 -0.30637 -0.28392 -0.24327 -0.23750 -0.22612 -0.22509 -0.22382 -0.19750 -0.18420 -0.07418 -0.05737 -0.05175 -0.00255 0.02040 0.02926 0.04333 0.07313 0.08248 0.08502 0.09017 0.09545 0.09969 0.10483 0.11196 0.12819 0.14124 0.14489 0.15171 0.15245 0.15323 0.16759 0.17229 0.17591 0.18085 0.18232 0.18679 0.19542 0.20045 0.21569 0.22804 0.23831 0.24134 0.24797 0.25485 0.26088 0.27374 0.28483 0.29482 0.30187 0.30771 0.31333 0.32460 0.33411 0.33632 0.34808 0.35196 0.36172 0.36843 0.38248 0.38354 0.39194 0.40467 0.40831 0.41853 0.42799 0.43304 0.46374 0.47984 0.48219 0.49273 0.51250 0.52120 0.54207 0.55915 0.57069 0.58099 0.60026 0.61275 0.61828 0.62020 0.63711 0.63984 0.65151 0.69477 0.71816 0.73934 0.74711 0.78743 0.79453 0.80668 0.82462 0.83881 0.84773 0.87440 0.88393 0.91673 0.92296 0.93426 0.94600 0.95879 0.96762 0.99290 0.99475 1.01696 1.05336 1.07094 1.08002 1.09714 1.10020 1.11170 1.11719 1.13291 1.14689 1.15750 1.17824 1.19461 1.20948 1.27601 1.35419 1.36953 1.39254 1.41802 1.47831 1.49640 1.56011 5.08949 5.12520 5.16282 7.41861 22.28892 22.50240 22.51339 22.55231 22.57744 22.57983 22.60392 22.64199 22.66561 22.72355 22.78265 31.46518 31.51253 41.45926 41.46226 191.66363 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 S O O N N 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 0.969345 -0.546314 -0.543641 -0.417154 -0.227156 -0.530960 0.372504 -0.402284 0.285353 -0.394857 -0.154020 -0.414027 -0.415902 -0.219634 -0.623375 -0.621329 0.228076 0.235298 0.212053 0.226344 0.218996 0.220919 0.299115 0.283364 0.226981 0.278107 0.275655 0.244704 0.207632 0.206105 0.244302 0.275801 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 S O O N N C C C C C C C C C C C 0.969345 -0.546314 -0.543641 -0.118039 -0.227156 -0.067586 0.372504 0.036112 0.285353 0.045058 -0.154020 -0.130662 -0.188921 0.058472 0.104615 0.104879 0.00000 -3.35535488e+00 2.00746187e-01 2.11931690e+00 2.39562610e+02 -1.36082951e+00 1.57556870e+02 1.77845628e+00 4.50342655e+00 1.21220888e+02 -11.5648 -5.7039 -0.0010 0.0006 0.0011 7.5028 31.5033 48.6345 55.8091 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 31.3123 48.5236 55.7378 86.3868 113.9141 138.3674 168.4793 204.9157 209.8089 219.9674 233.0135 249.8119 257.4066 295.9426 304.1784 318.1398 364.8214 389.2000 414.3197 424.2761 430.3546 434.7278 462.4223 476.1918 520.3144 557.7203 590.1669 649.1087 728.2320 735.3849 800.1198 813.5400 832.1680 856.8313 865.2568 881.0306 920.6766 937.4081 946.5216 950.9487 1010.0992 1015.3572 1057.9016 1079.6868 1080.1913 1111.9327 1112.7965 1136.9259 1170.1068 1179.3258 1190.2559 1197.9857 1205.9734 1241.1784 1276.0395 1302.9634 1325.1192 1339.4572 1348.5021 1387.1502 1403.4489 1415.4304 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