Gaussian 09 GINC-KIMIK2031 CBGUSER 000208077 EM64L-G09RevD.01 10-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 194.18879999999996 0 1 AuxInfo=1/0/N:10,11,8,13,12,14,5,7,4,9,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3/rA:33SONCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s1s6;s7;s7;s9;s12;s1s13;s4;s5;s5;s6;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20186.inp" -scrdir="/scratch/" chk=000208077.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 000208077 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 32 16 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 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 9 14 6 31 4 5 20 6 8 15 7 16 17 9 18 10 11 19 21 22 23 12 24 25 26 27 28 29 13 30 14 32 33 1.7454 1.7398 1.4342 0.9841 1.4915 1.4957 1.0278 1.5656 1.5341 1.1218 1.5489 1.1115 1.1119 1.4905 1.1193 1.5317 1.5338 1.1191 1.0952 1.0986 1.0949 1.3627 1.095 1.0944 1.0978 1.0955 1.0961 1.0947 1.4457 1.0862 1.3609 1.0815 1.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 4 4 5 3 3 3 6 6 8 3 3 3 7 7 16 2 2 2 4 4 9 5 5 5 10 10 11 4 4 4 21 21 22 1 1 6 7 7 7 24 24 25 7 7 7 27 27 28 9 9 13 12 12 14 1 1 13 1 2 3 3 3 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 31 5 20 20 6 8 15 8 15 15 7 16 17 16 17 17 4 9 18 9 18 18 10 11 19 11 19 19 21 22 23 22 23 23 6 12 12 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 32 32 13 33 33 93.1067 110.3565 112.8463 109.5486 109.9626 108.0423 113.4648 108.7837 109.4491 107.7906 109.1547 110.0774 112.7136 107.8828 109.6896 109.8253 106.5545 110.7778 110.29 101.5983 112.1421 109.5863 111.9759 111.1119 109.4767 108.7246 110.7936 108.3788 108.2803 111.7089 111.3057 111.7249 107.0912 107.158 107.5986 119.8142 109.8932 130.268 111.8223 111.4757 110.8186 107.602 107.1173 107.7939 111.8027 110.9706 111.825 107.0318 107.6651 107.2966 113.3977 124.3462 122.2555 113.5344 121.4465 125.0192 110.064 121.2632 128.6724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 31 31 31 5 5 5 20 20 20 4 4 4 20 20 20 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 16 16 16 17 17 17 2 2 4 4 18 18 5 5 5 11 11 11 19 19 19 5 5 5 10 10 10 19 19 19 1 1 6 6 9 9 30 30 12 12 32 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 9 9 14 14 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 33 4 9 18 6 8 15 6 8 15 7 16 17 7 16 17 2 9 18 2 9 18 2 9 18 21 22 23 21 22 23 21 22 23 10 11 19 10 11 19 10 11 19 1 12 1 12 1 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 32 14 32 1 33 1 33 -178.9604 -0.5843 0.5412 -179.6659 -75.6812 49.0738 167.9663 160.0563 -78.3996 43.2995 -77.0742 44.4699 166.1691 174.5699 51.7583 -65.6046 51.9315 -70.8801 171.7571 46.5417 -77.1563 157.8413 -77.4549 158.8471 33.8447 163.9404 40.2424 -84.76 173.5496 -66.7935 53.5203 -65.6962 53.9607 174.2745 52.0578 171.7147 -67.9715 68.4631 -168.8399 -50.7294 -166.9655 -44.2686 73.8419 -50.1771 72.5198 -169.3696 95.3862 -82.6124 -140.6432 41.3582 -16.9683 165.033 64.52 -174.9771 -54.9159 -57.4136 63.0894 -176.8495 -176.0806 -55.5777 64.4835 -59.8711 -179.2884 60.9439 63.015 -56.4023 -176.17 -178.2584 62.3244 -57.4434 0.4794 -179.7994 178.6329 -1.646 -0.0784 179.8831 -179.8061 0.1553 -0.3641 179.8626 179.676 -0.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7348 LenP2D= 23847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.66D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00298 0.00317 0.00328 0.00352 0.00410 0.00415 0.00591 0.01330 0.01505 0.01869 0.02092 0.02132 0.02282 0.02384 0.03525 0.03954 0.04288 0.04365 0.04699 0.04824 0.04855 0.04951 0.05424 0.05452 0.05476 0.05480 0.05525 0.05535 0.05598 0.05623 0.06281 0.08629 0.09095 0.11663 0.12563 0.13017 0.15827 0.15928 0.16000 0.16000 0.16001 0.16010 0.16015 0.16031 0.16036 0.16128 0.16452 0.16591 0.16802 0.17135 0.17446 0.18445 0.18995 0.20466 0.22323 0.22761 0.23420 0.23988 0.25803 0.27010 0.28013 0.28803 0.29233 0.29368 0.29881 0.30443 0.31380 0.31666 0.31734 0.31840 0.32426 0.32492 0.33116 0.33645 0.33865 0.34038 0.34160 0.34205 0.34239 0.34278 0.34280 0.34337 0.35075 0.35512 0.35787 0.36436 0.36827 0.41080 0.43491 0.48951 0.50595 0.54785 RFO step: Lambda=-2.84187612D-08. 1 2 3 0.00161733 0.00000130 0.00000000 0.00000095 0.00000004 0.00000004 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 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 3.42852 3.38573 2.80666 1.88054 2.81852 2.80459 1.94936 2.95541 2.92507 2.09063 2.92750 2.11282 2.09598 2.85373 2.08702 2.92126 2.92213 2.10254 2.09011 2.09074 2.08983 2.62791 2.09373 2.08943 2.08660 2.09245 2.08868 2.09049 2.72619 2.06371 2.61968 2.06524 2.05712 1.58173 1.83908 2.01867 1.91594 1.92684 1.90219 1.96876 1.87502 1.92275 1.88588 1.90694 1.95147 1.96369 1.88617 1.89670 1.90004 1.86279 1.90558 1.94652 1.80028 1.98137 1.89929 1.92169 1.94654 1.92379 1.87759 1.94085 1.88850 1.88402 1.94604 1.91898 1.93612 1.88357 1.88106 1.89640 2.08916 1.92399 2.26844 1.92660 1.93967 1.93499 1.87931 1.88724 1.89423 1.93226 1.93516 1.94772 1.87836 1.88328 1.88454 1.99233 2.12366 2.16706 1.98041 2.15694 2.14584 1.94625 2.08177 2.25516 -3.09764 -0.01089 0.00784 -3.13140 -1.20661 0.99711 3.05902 2.63113 -1.51067 0.59185 -1.45801 0.68338 2.78590 -3.10315 1.03981 -1.01235 0.99156 -1.14866 3.08237 0.80079 -1.38281 2.75385 -1.36799 2.73160 0.58507 2.83314 0.64954 -1.49699 3.01485 -1.17993 0.91814 -1.13849 0.94992 3.04799 0.93070 3.01911 -1.16600 1.12865 -2.98976 -0.93965 -2.97658 -0.81180 1.23832 -0.95399 1.21079 -3.02228 1.55876 -1.51566 -2.56294 0.64582 -0.42877 2.77999 1.15882 -3.04039 -0.93205 -0.99630 1.08767 -3.08718 -3.06261 -0.97863 1.12970 -1.06253 3.13709 1.03549 1.10553 -0.97803 -3.07963 -3.10866 1.09096 -1.01063 0.01147 -3.11346 3.09088 -0.03405 -0.00575 3.13568 3.11870 -0.02305 -0.00295 3.13600 3.13880 -0.00544 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00012 -0.00052 0.00000 0.00009 0.00003 -0.00002 0.00016 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00013 0.00003 0.00002 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00017 -0.00004 -0.00003 -0.00001 -0.00015 0.00000 0.00002 0.00000 0.00003 0.00010 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00010 0.00018 -0.00021 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00002 0.00017 0.00000 -0.00018 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00016 0.00015 0.00004 0.00012 -0.00016 -0.00004 0.00000 0.00004 0.00013 -0.00006 0.00001 0.00011 0.00063 0.00045 0.00056 -0.00043 -0.00053 -0.00040 -0.00050 -0.00060 -0.00047 0.00021 0.00020 0.00022 0.00029 0.00028 0.00030 -0.00044 -0.00044 -0.00023 -0.00033 -0.00033 -0.00012 -0.00047 -0.00047 -0.00027 0.00015 0.00013 0.00013 -0.00005 -0.00006 -0.00006 0.00006 0.00004 0.00005 0.00009 0.00006 0.00008 0.00009 0.00006 0.00007 0.00008 0.00005 0.00007 0.00085 0.00107 0.00081 0.00103 0.00060 0.00081 0.00015 0.00014 0.00018 0.00017 0.00016 0.00020 0.00017 0.00016 0.00020 0.00013 0.00013 0.00011 0.00010 0.00010 0.00008 0.00010 0.00010 0.00008 0.00010 -0.00011 -0.00010 -0.00030 -0.00010 -0.00005 0.00011 0.00016 0.00005 -0.00007 0.00000 -0.00012 0.00000 0.00003 -0.00012 0.00002 0.00006 -0.00003 0.00000 0.00010 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00015 0.00001 0.00002 -0.00009 0.00006 -0.00014 0.00004 0.00008 0.00003 -0.00007 0.00006 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 -0.00007 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00004 0.00003 0.00000 0.00005 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00012 0.00011 0.00008 0.00000 0.00000 -0.00001 0.00196 0.00200 0.00199 -0.00131 -0.00126 -0.00140 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-0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00008 0.00013 0.00015 -0.00023 -0.00006 -0.00003 0.00003 -0.00007 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00013 -0.00001 -0.00014 0.00001 -0.00005 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00017 0.00014 0.00004 0.00015 -0.00019 -0.00003 -0.00012 0.00015 0.00020 -0.00006 0.00001 0.00011 0.00259 0.00245 0.00255 -0.00173 -0.00179 -0.00179 -0.00190 -0.00196 -0.00196 0.00028 0.00025 0.00029 0.00040 0.00037 0.00041 -0.00075 -0.00081 -0.00057 -0.00056 -0.00063 -0.00038 -0.00069 -0.00075 -0.00050 0.00022 0.00019 0.00020 0.00006 0.00003 0.00004 0.00020 0.00017 0.00018 0.00025 0.00019 0.00020 0.00025 0.00019 0.00020 0.00021 0.00015 0.00016 0.00191 0.00222 0.00195 0.00226 0.00168 0.00199 0.00006 0.00005 0.00007 0.00015 0.00014 0.00016 0.00011 0.00010 0.00012 -0.00014 -0.00013 -0.00013 -0.00017 -0.00016 -0.00016 -0.00014 -0.00013 -0.00013 0.00009 0.00000 -0.00019 -0.00029 -0.00008 0.00003 0.00001 0.00012 0.00004 -0.00007 -0.00008 -0.00018 3.42855 3.38588 2.80602 1.88057 2.81866 2.80458 1.94935 2.95567 2.92500 2.09062 2.92748 2.11283 2.09597 2.85385 2.08703 2.92128 2.92215 2.10255 2.09007 2.09074 2.08982 2.62788 2.09370 2.08940 2.08658 2.09242 2.08866 2.09047 2.72611 2.06372 2.61962 2.06523 2.05709 1.58169 1.83910 2.01864 1.91593 1.92674 1.90210 1.96862 1.87508 1.92283 1.88594 1.90697 1.95152 1.96365 1.88619 1.89671 1.90001 1.86276 1.90566 1.94664 1.80042 1.98114 1.89923 1.92166 1.94656 1.92371 1.87761 1.94083 1.88851 1.88405 1.94603 1.91900 1.93614 1.88354 1.88107 1.89639 2.08929 1.92398 2.26830 1.92662 1.93962 1.93503 1.87932 1.88721 1.89426 1.93225 1.93516 1.94776 1.87836 1.88327 1.88452 1.99237 2.12349 2.16720 1.98044 2.15709 2.14565 1.94622 2.08165 2.25532 -3.09744 -0.01095 0.00786 -3.13129 -1.20403 0.99956 3.06157 2.62939 -1.51247 0.59006 -1.45991 0.68142 2.78394 -3.10287 1.04006 -1.01205 0.99197 -1.14829 3.08278 0.80004 -1.38362 2.75328 -1.36855 2.73097 0.58469 2.83245 0.64879 -1.49749 3.01507 -1.17975 0.91834 -1.13843 0.94995 3.04803 0.93091 3.01928 -1.16582 1.12890 -2.98956 -0.93944 -2.97633 -0.81160 1.23852 -0.95378 1.21094 -3.02212 1.56067 -1.51344 -2.56099 0.64808 -0.42710 2.78198 1.15889 -3.04034 -0.93198 -0.99616 1.08780 -3.08702 -3.06249 -0.97853 1.12983 -1.06267 3.13695 1.03536 1.10537 -0.97819 -3.07979 -3.10880 1.09083 -1.01077 0.01156 -3.11346 3.09069 -0.03433 -0.00584 3.13571 3.11871 -0.02293 -0.00291 3.13593 3.13872 -0.00562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.006158 0.001617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.513806e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 9 14 6 31 4 5 20 6 8 15 7 16 17 9 18 10 11 19 21 22 23 12 24 25 26 27 28 29 13 30 14 32 33 1.8143 1.7917 1.4852 0.9951 1.4915 1.4841 1.0316 1.5639 1.5479 1.1063 1.5492 1.1181 1.1091 1.5101 1.1044 1.5459 1.5463 1.1126 1.106 1.1064 1.1059 1.3906 1.108 1.1057 1.1042 1.1073 1.1053 1.1062 1.4426 1.0921 1.3863 1.0929 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 4 4 5 3 3 3 6 6 8 3 3 3 7 7 16 2 2 2 4 4 9 5 5 5 10 10 11 4 4 4 21 21 22 1 1 6 7 7 7 24 24 25 7 7 7 27 27 28 9 9 13 12 12 14 1 1 13 1 2 3 3 3 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 31 5 20 20 6 8 15 8 15 15 7 16 17 16 17 17 4 9 18 9 18 18 10 11 19 11 19 19 21 22 23 22 23 23 6 12 12 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 32 32 13 33 33 90.6262 105.3714 115.6613 109.7753 110.4 108.9876 112.8018 107.4306 110.1655 108.0528 109.2595 111.8112 112.511 108.0693 108.6728 108.8641 106.7301 109.1816 111.5273 103.1482 113.524 108.8215 110.1048 111.5284 110.2248 107.5777 111.2024 108.2029 107.9465 111.4996 109.9494 110.9317 107.9209 107.7771 108.656 119.7003 110.2362 129.9718 110.3862 111.1347 110.8669 107.6765 108.1309 108.5316 110.7104 110.8768 111.5959 107.6223 107.9042 107.9764 114.1524 121.6767 124.1635 113.4689 123.5836 122.9475 111.5118 119.2766 129.2114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 31 31 31 5 5 5 20 20 20 4 4 4 20 20 20 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 16 16 16 17 17 17 2 2 4 4 18 18 5 5 5 11 11 11 19 19 19 5 5 5 10 10 10 19 19 19 1 1 6 6 9 9 30 30 12 12 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 9 9 14 14 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 12 13 33 4 9 18 6 8 15 6 8 15 7 16 17 7 16 17 2 9 18 2 9 18 2 9 18 21 22 23 21 22 23 21 22 23 10 11 19 10 11 19 10 11 19 1 12 1 12 1 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 32 14 32 1 33 1 -177.4816 -0.6242 0.4494 -179.4159 -69.1339 57.1302 175.2688 150.7524 -86.5552 33.9105 -83.5377 39.1547 159.6204 -177.7976 59.5767 -58.0031 56.8123 -65.8135 176.6067 45.8818 -79.2292 157.7838 -78.3798 156.5091 33.5222 162.327 37.2159 -85.771 172.7381 -67.6052 52.6058 -65.2305 54.4261 174.6371 53.3254 172.9821 -66.8069 64.6667 -171.3005 -53.8378 -170.5453 -46.5125 70.9502 -54.6597 69.3731 -173.1642 89.3106 -86.8409 -146.8456 37.0028 -24.567 159.2815 66.3956 -174.2015 -53.4027 -57.0841 62.3188 -176.8824 -175.4745 -56.0716 64.7272 -60.8786 179.7417 59.3292 63.3424 -56.0373 -176.4498 -178.1129 62.5075 -57.9051 0.657 -178.3883 177.0945 -1.9508 -0.3297 179.6615 178.6883 -1.3205 -0.1689 179.6795 179.8399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:10,11,8,13,12,14,5,7,4,9,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3/rA:33SONCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s1s6;s7;s7;s9;s12;s1s13;s4;s5;s5;s6;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555244 0.000000 4.851358 2.761510 0.000000 4.060176 2.470001 1.491461 0.000000 5.988729 4.253176 1.495691 2.488731 0.000000 2.802648 1.434157 2.474255 1.565591 3.809461 0.000000 7.063557 5.055579 2.495376 3.844555 1.548934 4.952863 0.000000 5.114177 3.119469 2.529864 1.534137 3.209195 2.530638 4.519949 0.000000 1.745360 2.400215 3.122699 2.536101 4.285943 1.490528 5.330423 3.831973 0.000000 6.851312 5.266875 3.061861 4.453543 2.540573 5.220435 1.531724 5.483452 5.206316 0.000000 8.366241 6.496737 3.830812 4.988414 2.517178 6.275394 1.533843 5.445306 6.657813 2.523284 0.000000 2.553782 3.280255 3.170015 3.112943 4.051254 2.589269 4.866975 4.610379 1.362695 4.412288 6.151988 0.000000 2.550174 4.469292 4.601553 4.480444 5.364087 3.805578 6.094680 5.944827 2.347692 5.418257 7.301539 1.445704 0.000000 1.739764 4.678856 5.405445 4.961039 6.324241 3.980330 7.207616 6.272798 2.530255 6.662632 8.448324 2.348050 1.360906 0.000000 4.000215 3.396142 2.135465 1.121750 2.611202 2.186910 4.102533 2.177438 2.626246 4.630247 5.056887 3.004330 4.212841 4.708566 0.000000 6.591849 4.740817 2.180880 2.732298 1.111464 4.241731 2.189666 2.911401 4.949900 3.489521 2.635794 4.921488 6.248266 7.101827 2.822884 0.000000 5.757871 4.724897 2.120099 2.765047 1.111916 4.009801 2.191755 3.715293 4.156340 2.713079 2.866670 3.720415 4.872029 5.881127 2.433586 1.782123 0.000000 2.841897 1.988726 3.415575 2.208778 4.667370 1.119272 5.907512 2.584794 2.173260 6.294891 7.157810 3.468254 4.487946 4.351734 2.694747 4.904905 4.863331 0.000000 7.365851 4.854800 2.660100 4.047598 2.182736 5.042369 1.119051 4.506911 5.625967 2.163179 2.163731 5.330838 6.629975 7.670004 4.571454 2.609893 3.101451 5.954598 0.000000 5.381246 2.594382 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32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74102 1.22738 0.97733 1.00741 1.09004 0.83926 1.79589 1.80449 1.79738 0.21042 0.20960 0.21016 0.67822 0.78177 0.69756 0.40172 0.76729 0.47611 1.13230 0.85951 0.94353 0.89772 1.28814 1.01776 1.15402 0.48377 0.24366 0.40581 1.15941 0.83092 0.83448 0.78901 0.95491 1.04858 1.02528 0.18198 0.31151 0.21449 1.17440 0.81410 0.73241 0.55288 0.82479 0.84442 0.90720 0.00394 0.06032 0.12873 1.17437 0.81420 0.73246 0.63393 0.83963 0.88683 0.88902 0.07544 0.13316 0.17906 1.17440 0.81393 0.73547 0.62328 0.90552 0.80567 0.85308 0.08607 0.04889 0.11774 1.17434 0.81417 0.72603 0.53790 0.85935 0.86101 0.88939 0.03585 0.04614 0.11455 1.17421 0.81425 0.72484 0.68944 0.92179 0.91058 0.89563 0.24498 0.20778 0.17318 1.17435 0.81393 0.75087 0.58071 0.82948 0.85827 0.93516 -0.08506 0.27761 -0.00536 1.17423 0.81431 0.72691 0.67705 0.92439 0.89720 0.89842 0.22355 0.18379 0.18672 1.17423 0.81430 0.72635 0.68550 0.89063 0.91331 0.91536 0.17011 0.21071 0.21682 1.17434 0.81405 0.75125 0.51733 0.95193 0.81066 0.87509 0.18621 0.19194 0.04133 1.17438 0.81417 0.75714 0.44318 0.89504 0.81585 0.91769 -0.06129 0.22744 0.17211 1.17433 0.81418 0.75721 0.61804 0.97437 0.83751 0.83639 0.16481 0.26761 0.10015 0.51081 0.26967 0.51725 0.29268 0.51437 0.27902 0.51120 0.26782 0.51342 0.30072 0.50602 0.24332 0.51404 0.26271 0.51083 0.24932 0.51536 0.26144 0.51470 0.27928 0.51586 0.26791 0.51259 0.25210 0.51422 0.27419 0.51462 0.26561 0.51594 0.26705 0.51124 0.18363 0.48593 0.16804 0.51737 0.23479 0.51228 0.21383 -2.2049 -0.6418 -1.3658 2.6719 -90.7643 -92.6005 -95.8412 -0.4791 -5.6233 -3.5192 2.3044 0.4681 -2.7725 -0.4791 -5.6233 -3.5192 -12.3171 20.9491 -11.2136 -11.5075 12.7701 -10.8310 -7.4404 7.9206 9.8834 -11.4109 -4028.0544 -627.1428 -1105.2062 -105.6999 -140.5609 -130.7087 217.5184 -75.0127 174.9271 -808.8549 -845.0627 -276.5624 35.0810 -8.1826 -32.9080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:10,11,8,13,12,14,5,7,4,9,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3/rA:33SONCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s1s6;s7;s7;s9;s12;s1s13;s4;s5;s5;s6;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614753 0.000000 4.987562 2.764014 0.000000 4.186225 2.485590 1.491495 0.000000 6.055960 4.244801 1.484124 2.518800 0.000000 2.878736 1.485222 2.487639 1.563938 3.796635 0.000000 7.065464 5.040797 2.512176 3.880801 1.549165 4.935141 0.000000 5.233709 3.153228 2.531781 1.547882 3.327371 2.551645 4.670775 0.000000 1.814296 2.476367 3.195194 2.571323 4.256976 1.510130 5.269335 3.874299 0.000000 6.703546 5.096251 3.064034 4.423482 2.558750 5.079854 1.545862 5.548701 5.028564 0.000000 8.349525 6.521162 3.860123 5.054819 2.539156 6.277313 1.546326 5.674855 6.569385 2.551443 0.000000 2.640247 3.402334 3.273563 3.149310 3.974749 2.629166 4.751580 4.657870 1.390631 4.214993 5.953859 0.000000 2.636913 4.568820 4.704692 4.535846 5.292417 3.850148 5.948628 6.007413 2.378398 5.182528 7.048984 1.442638 0.000000 1.791651 4.752781 5.519529 5.051588 6.309136 4.036464 7.106630 6.368729 2.563735 6.435138 8.273862 2.365564 1.386277 0.000000 4.170693 3.408927 2.106430 1.106316 2.576653 2.177658 4.061475 2.179349 2.646054 4.567265 5.023011 2.981980 4.245383 4.818101 0.000000 6.753104 4.821548 2.173306 2.830484 1.118056 4.319475 2.181523 3.123027 4.996152 3.509612 2.659660 4.889373 6.220426 7.157732 2.844816 0.000000 5.756837 4.659403 2.110441 2.745508 1.109143 3.921651 2.177433 3.780495 4.040216 2.747602 2.845882 3.537756 4.713494 5.792868 2.361611 1.787231 0.000000 2.891877 2.042502 3.405588 2.186338 4.660207 1.104401 5.902279 2.587046 2.155635 6.155795 7.186345 3.467657 4.502968 4.389226 2.675539 5.003600 4.773168 0.000000 7.456197 4.924527 2.689949 4.116735 2.163075 5.105977 1.112616 4.671761 5.664721 2.168449 2.165477 5.336601 6.601196 7.673389 4.553854 2.558360 3.077636 6.031484 0.000000 5.562865 2.670269 1.031559 2.080808 2.081835 2.885412 2.708133 2.604926 3.846262 3.384658 4.087487 4.078949 5.500791 6.241297 2.948649 2.518771 2.977952 3.699683 2.443063 0.000000 5.140937 3.688137 3.487673 2.207746 4.230015 2.856618 5.661601 1.106036 4.080759 6.493157 6.595201 5.019378 6.243970 6.414229 2.497949 3.980221 4.487744 2.480366 5.743765 3.674044 0.000000 5.507785 2.810024 2.854719 2.188288 3.875150 2.744848 4.995421 1.106374 4.227187 5.833318 6.115862 5.118235 6.477059 6.769476 3.094151 3.737356 4.518627 2.720233 4.760326 2.537423 1.788979 0.000000 6.195814 4.078603 2.754595 2.200460 3.068153 3.521716 4.368481 1.105892 4.730515 5.495943 5.128599 5.305506 6.680245 7.186277 2.575711 2.509746 3.603774 3.667743 4.361208 2.785396 1.786955 1.797175 0.000000 6.623022 5.610474 3.542033 4.694099 2.865005 5.342039 2.193287 5.940310 5.035013 1.107955 2.781212 4.005363 4.780316 6.117931 4.582219 3.813244 2.604554 6.403323 3.095127 4.108125 6.777099 6.389481 5.890821 0.000000 7.626424 5.889563 4.026782 5.445606 3.523175 6.048941 2.201086 6.495350 6.001961 1.105679 2.833633 5.164102 6.023862 7.285419 5.654492 4.358373 3.793369 7.131345 2.493507 4.161395 7.483754 6.680696 6.399318 1.787188 0.000000 5.872740 4.214909 2.695395 3.993911 2.767075 4.350086 2.196566 5.219983 4.253847 1.104181 3.515033 3.520293 4.515307 5.679598 4.289168 3.826881 3.008657 5.448758 2.545516 2.977880 6.144943 5.395131 5.380223 1.791142 1.793821 0.000000 8.266234 6.908921 4.215693 5.241160 2.799717 6.456019 2.197321 5.989084 6.553619 2.836437 1.107277 5.803053 6.765381 8.028148 4.976798 2.970541 2.658928 7.354491 3.096171 4.674260 6.799379 6.588288 5.468998 2.613388 3.242274 3.828344 0.000000 9.134865 7.214256 4.692100 5.996400 3.508756 7.122130 2.197931 6.636037 7.367681 2.779763 1.105283 6.672732 7.695113 8.965320 6.036380 3.701836 3.841305 8.076731 2.527825 4.799368 7.600416 6.976711 6.110705 3.080691 2.610578 3.813701 1.785703 0.000000 8.836966 6.821929 4.131896 5.182828 2.800175 6.553077 2.207736 5.505397 7.041862 3.522393 1.106241 6.596809 7.779112 8.932723 5.171880 2.456537 3.249914 7.356321 2.508883 4.245811 6.396518 5.944977 4.778007 3.819252 3.831857 4.375597 1.789686 1.788893 0.000000 3.693397 3.589070 2.655836 2.968495 3.095913 2.943278 3.724627 4.513241 2.172889 3.162312 4.895358 1.092068 2.245715 3.395961 2.807599 4.098327 2.652728 3.937172 4.388725 3.514444 5.063092 5.004892 4.971346 2.938967 4.147378 2.584250 4.755452 5.589705 5.591985 0.000000 3.936499 0.995141 2.433216 2.685785 3.846323 1.994931 4.395278 3.614791 2.595275 4.267579 5.922991 3.117669 4.305903 4.726805 3.556123 4.586063 4.287320 2.852203 4.278787 2.335641 4.324680 3.350995 4.377416 4.836083 4.995442 3.321773 6.336880 6.523528 6.341401 3.098216 0.000000 3.692425 5.486672 5.300476 5.332075 5.660350 4.823596 6.119771 6.846526 3.404972 5.172399 7.080353 2.240494 1.092876 2.182683 4.964598 6.631480 4.983301 5.543698 6.862436 6.122576 7.142512 7.356030 7.418453 4.598410 5.911407 4.630740 6.692520 7.632564 7.905881 2.660514 5.093649 0.000000 2.510493 5.735901 6.606939 6.117589 7.368490 5.064617 8.133578 7.398355 3.623741 7.387105 9.266073 3.422271 2.239374 1.088580 5.847837 8.217749 6.806994 5.316016 8.720113 7.323606 7.374952 7.793513 8.229975 7.009352 8.191340 6.640704 8.969938 9.931217 9.953278 4.412197 5.730507 2.669864 0.000000 0.8946982 0.3236902 0.2623114 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7345 LenP2D= 23820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.93D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -957.308120651292 -957.389219423800 -0.081098772508 -957.698991157871 -0.309771734071 -957.705059223560 -0.006068065690 -957.727696779094 -0.022637555533 -957.728222916642 -0.000526137548 -957.728257418791 -0.000034502149 -957.728263962935 -0.000006544144 -957.728116002822 0.000147960113 -957.728115260760 0.000000742063 -957.728116458081 -0.000001197321 -957.728116513262 -0.000000055181 -957.728116526166 -0.000000012905 -957.728116526812 -0.000000000646 -957.728116526889 -0.000000000077 -957.728116526905 -0.000000000016 -957.728116527 16 9.544075053023e+02 -4.305870204180e+03 1.365055347764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.67467744e-01 -2.52518661e-01 -5.37354689e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 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 1 1 1 0.036541910 -0.013865820 0.026458345 -0.006242859 0.017412011 0.026491422 -0.001907119 -0.011571831 -0.007524369 0.007866938 -0.000522050 -0.002451166 0.004896968 0.009877115 0.001911363 0.002698350 -0.017298424 -0.002262008 0.000620850 -0.005356774 0.000646779 -0.002148294 -0.001645934 0.002974261 -0.005079126 -0.009822382 0.009628551 0.004271644 0.005128653 0.002984676 -0.004174537 0.002145961 0.001598247 -0.008583182 0.012237057 -0.027782185 -0.026730837 0.004810255 -0.006240724 0.011215405 0.003065604 -0.007203298 -0.003308877 0.006999418 0.005968061 -0.002005259 -0.001513802 0.002345848 -0.001400194 0.001594395 0.001146251 -0.003983521 0.000500616 -0.009609756 0.001856427 -0.003041177 -0.002937308 -0.001414736 0.000760230 0.003725423 0.005240362 -0.005065791 0.000140938 0.000422006 0.004822839 0.003163891 -0.006336219 -0.003085809 -0.001925040 0.000252896 -0.004790520 -0.006716264 -0.005644616 0.005071184 -0.000712499 0.003904856 0.001813010 0.002288157 0.003208539 -0.003134375 -0.006151804 -0.004579931 0.004575365 -0.001161418 -0.002257959 -0.005392100 0.004981828 -0.004041787 -0.000761170 0.002501740 -0.002278803 0.002308308 -0.006202369 0.000922044 0.003145394 -0.007486905 0.008198661 0.000600542 -0.002588666 0.036541910 0.008522825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.738511659699 -957.738521917066 -0.000010257367 -957.738521294993 0.000000622073 -957.738522119523 -0.000000824530 -957.738522130254 -0.000000010731 -957.738522136509 -0.000000006254 -957.738522136780 -0.000000000271 -957.738522136794 -0.000000000014 -957.738522136798 -0.000000000004 -957.738522137 9 9.537593039046e+02 -4.286730739217e+03 1.355868014938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.110800 -18.752220 -13.987485 -9.956624 -9.933704 -9.929955 -9.925210 -9.922178 -9.907974 -9.907537 -9.903332 -9.886211 -9.886203 -9.879851 -7.712441 -5.734219 -5.729458 -5.724310 -0.920968 -0.827643 -0.798724 -0.727931 -0.693606 -0.666122 -0.660924 -0.614000 -0.604642 -0.597562 -0.539597 -0.510434 -0.506322 -0.484240 -0.458138 -0.435316 -0.428417 -0.415716 -0.398526 -0.386655 -0.383784 -0.369680 -0.355941 -0.352866 -0.345532 -0.341463 -0.337132 -0.328454 -0.321506 -0.319542 -0.314387 -0.299960 -0.292317 -0.289297 -0.284573 -0.273377 -0.223596 -0.221109 -0.201238 -0.178826 -0.050419 0.003367 0.019679 0.051726 0.054301 0.076493 0.082308 0.091537 0.098768 0.105664 0.114001 0.123864 0.130489 0.134278 0.139991 0.143573 0.144615 0.151492 0.154574 0.162984 0.169586 0.175860 0.178425 0.184414 0.193576 0.204389 0.209740 0.213966 0.229428 0.232533 0.236342 0.247700 0.260562 0.268165 0.277833 0.284737 0.292281 0.299167 0.302004 0.307320 0.317043 0.327670 0.337249 0.339989 0.353406 0.359958 0.367371 0.368211 0.375029 0.381016 0.395994 0.406849 0.411237 0.422574 0.433175 0.446265 0.458177 0.461351 0.468983 0.495333 0.503660 0.509141 0.522108 0.524577 0.568610 0.584649 0.598097 0.599311 0.620381 0.658963 0.668062 0.694289 0.723310 0.752395 0.792638 0.799840 0.824915 0.864436 0.867531 0.887239 0.921623 0.933993 0.944161 0.948762 0.958745 0.982629 1.004259 1.018784 1.033294 1.044958 1.053586 1.053745 1.068600 1.081362 1.106279 1.121691 1.126870 1.139778 1.159653 1.176309 1.192222 1.247257 1.259515 1.275587 1.343734 1.352158 1.371480 1.443355 1.548888 1.706948 5.100110 5.119809 5.241199 7.435503 22.357843 22.479858 22.502439 22.557249 22.606766 22.618647 22.635190 22.655925 22.667524 22.674905 22.740422 31.515626 41.517071 191.695064 121.095927 29.118382 22.048914 15.958925 15.959301 15.955009 15.955766 15.958848 15.956271 15.959702 15.954686 15.956217 15.957172 15.957123 18.391919 17.454022 17.460165 17.469792 2.463057 1.770613 1.716713 1.399641 1.597748 2.022621 1.560617 1.341734 1.573272 1.525175 1.384585 1.305706 1.579622 1.526139 1.231436 1.264634 1.309485 1.015589 1.275286 1.259382 1.157145 1.267170 1.188557 1.351940 1.204228 1.211956 1.042241 1.351324 1.262734 1.356308 1.292317 1.843337 1.283416 1.439514 1.231730 1.791232 1.830962 1.824472 1.542496 1.715376 1.706252 1.899736 1.484759 1.501015 2.150998 1.107117 1.122008 1.151067 1.171511 1.034324 1.300461 1.327303 1.378983 1.263702 1.264799 1.126013 1.145581 1.296769 1.209910 1.096089 1.276410 1.487986 1.228682 1.191099 1.180123 1.236031 1.493771 1.635926 1.410255 1.607256 1.373235 1.507716 1.246048 1.526718 1.283069 1.423082 1.517926 1.590034 1.534184 1.563599 1.391613 1.729094 1.611789 1.715313 1.428270 1.524541 1.687219 1.717552 1.782779 1.524259 1.931896 1.571691 2.321075 2.299885 1.939850 2.244521 2.318391 2.072049 2.465144 2.125105 2.366042 1.971508 2.466579 1.965395 2.164013 2.374870 2.509238 2.364629 2.582024 2.226285 2.570832 2.298854 2.429311 2.414155 2.494925 2.760521 2.641904 2.803976 2.745065 3.059915 3.017352 2.929798 2.893698 2.813029 3.021600 2.931791 2.911511 2.835084 2.913329 2.926240 2.729911 2.716220 2.887161 2.603887 2.601839 2.719418 2.722766 2.616520 2.667713 2.613464 2.733481 2.596319 2.675958 2.721159 2.852246 2.807999 3.053758 2.944859 3.732163 4.916663 13.839609 13.894307 13.874894 29.787411 57.406460 57.407682 57.409867 57.412681 57.403110 57.398100 57.396810 57.383484 57.373943 57.389206 57.387784 80.072492 105.848671 495.269499 9.537593039046D+02 PT2359.100S 2017-11-10T14:14:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O 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 H H H 0.286963 -0.426205 -0.350569 -0.043186 -0.358076 -0.164049 -0.058723 -0.756685 -0.129949 -0.706581 -0.717313 -0.314126 -0.155714 -0.544606 0.219516 0.190067 0.206608 0.220984 0.185863 0.250656 0.223251 0.239850 0.223203 0.206016 0.216226 0.235304 0.211598 0.219772 0.217008 0.305129 0.346034 0.247843 0.273890 0.00000 -9.92995 -9.92521 -9.92218 -9.90797 -9.90754 -9.90333 -9.88621 -9.88620 -9.87985 -7.71244 -5.73422 -5.72946 -5.72431 -0.92097 -0.82764 -0.79872 -0.72793 -0.69361 -0.66612 -0.66092 -0.61400 -0.60464 -0.59756 -0.53960 -0.51043 -0.50632 -0.48424 -0.45814 -0.43532 -0.42842 -0.41572 -0.39853 -0.38666 -0.38378 -0.36968 -0.35594 -0.35287 -0.34553 -0.34146 -0.33713 -0.32845 -0.32151 -0.31954 -0.31439 -0.29996 -0.29232 -0.28930 -0.28457 -0.27338 -0.22360 -0.22111 -0.20124 -0.17883 -0.05042 0.00337 0.01968 0.05173 0.05430 0.07649 0.08231 0.09154 0.09877 0.10566 0.11400 0.12386 0.13049 0.13428 0.13999 0.14357 0.14462 0.15149 0.15457 0.16298 0.16959 0.17586 0.17843 0.18441 0.19358 0.20439 0.20974 0.21397 0.22943 0.23253 0.23634 0.24770 0.26056 0.26816 0.27783 0.28474 0.29228 0.29917 0.30200 0.30732 0.31704 0.32767 0.33725 0.33999 0.35341 0.35996 0.36737 0.36821 0.37503 0.38102 0.39599 0.40685 0.41124 0.42257 0.43317 0.44627 0.45818 0.46135 0.46898 0.49533 0.50366 0.50914 0.52211 0.52458 0.56861 0.58465 0.59810 0.59931 0.62038 0.65896 0.66806 0.69429 0.72331 0.75239 0.79264 0.79984 0.82492 0.86444 0.86753 0.88724 0.92162 0.93399 0.94416 0.94876 0.95874 0.98263 1.00426 1.01878 1.03329 1.04496 1.05359 1.05375 1.06860 1.08136 1.10628 1.12169 1.12687 1.13978 1.15965 1.17631 1.19222 1.24726 1.25951 1.27559 1.34373 1.35216 1.37148 1.44335 1.54889 1.70695 5.10011 5.11981 5.24120 7.43550 22.35784 22.47986 22.50244 22.55725 22.60677 22.61865 22.63519 22.65592 22.66752 22.67491 22.74042 31.51563 41.51707 191.69506 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11080 -18.75222 -13.98749 -9.95662 -9.93370 -9.92995 -9.92521 -9.92218 -9.90797 -9.90754 -9.90333 -9.88621 -9.88620 -9.87985 -7.71244 -5.73422 -5.72946 -5.72431 -0.92097 -0.82764 -0.79872 -0.72793 -0.69361 -0.66612 -0.66092 -0.61400 -0.60464 -0.59756 -0.53960 -0.51043 -0.50632 -0.48424 -0.45814 -0.43532 -0.42842 -0.41572 -0.39853 -0.38666 -0.38378 -0.36968 -0.35594 -0.35287 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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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|33 H 1S|2S 0.74106 1.22732 0.97807 1.00716 1.09266 0.85734 1.79508 1.80450 1.79589 0.21078 0.20988 0.21058 0.66420 0.77715 0.67505 0.44231 0.79071 0.47469 1.13240 0.85941 0.94927 0.91774 1.24546 1.03947 1.13814 0.45331 0.29202 0.40761 1.15937 0.83099 0.83003 0.77581 0.95322 1.08421 1.00253 0.17313 0.35287 0.19384 1.17440 0.81411 0.73363 0.55208 0.81598 0.84595 0.91526 0.00501 0.06791 0.13228 1.17437 0.81421 0.73234 0.62865 0.85183 0.88911 0.87640 0.09093 0.13889 0.16846 1.17445 0.81391 0.73499 0.63549 0.90677 0.79476 0.84434 0.06302 0.06076 0.10075 1.17436 0.81416 0.72590 0.54168 0.85760 0.85643 0.88813 0.04021 0.04344 0.11831 1.17425 0.81427 0.72381 0.70134 0.91602 0.90423 0.88813 0.24935 0.20188 0.17159 1.17448 0.81396 0.74790 0.61696 0.79409 0.84187 0.92147 -0.05250 0.28480 -0.01508 1.17426 0.81433 0.72512 0.68892 0.91620 0.88761 0.89750 0.21497 0.17773 0.19557 1.17427 0.81432 0.72491 0.69468 0.88781 0.90891 0.90341 0.17505 0.21177 0.20428 1.17438 0.81406 0.75305 0.52704 0.94631 0.79757 0.87563 0.16218 0.20445 0.02966 1.17441 0.81421 0.75729 0.45725 0.88773 0.80481 0.91828 -0.05411 0.23280 0.15369 1.17444 0.81419 0.75612 0.63717 0.95824 0.82284 0.81290 0.15659 0.28641 0.10000 0.51684 0.26292 0.51462 0.29499 0.51550 0.28084 0.51634 0.26658 0.51589 0.29651 0.50392 0.23974 0.50982 0.27097 0.50754 0.25527 0.51051 0.26877 0.50983 0.29371 0.51132 0.27602 0.50945 0.25532 0.50974 0.28464 0.51071 0.27166 0.51125 0.27658 0.50988 0.19901 0.48229 0.17620 0.51175 0.24548 0.50759 0.22944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O 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 H H H 0.245546 -0.434830 -0.355998 -0.056606 -0.365200 -0.129215 -0.060220 -0.744872 -0.127954 -0.692217 -0.699425 -0.284321 -0.146363 -0.518898 0.220234 0.190385 0.203666 0.217083 0.187599 0.256343 0.219208 0.237194 0.220721 0.196457 0.212664 0.235230 0.205623 0.217632 0.212164 0.291115 0.341517 0.242771 0.262966 0.00000 -9.58799562e-01 -4.09498886e-01 -6.03038508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4370 -1.0408 -1.5328 3.0613 -90.5367 -93.8600 -95.3364 -0.6267 -6.0066 -4.6362 2.7077 -0.6157 -2.0920 -0.6267 -6.0066 -4.6362 -12.5580 13.6857 -11.4380 -11.7509 12.2658 -8.3916 -6.3055 5.5870 9.9237 -12.9617 -3918.8178 -645.1132 -1190.7923 -104.6633 -128.3504 -141.9354 228.2692 -75.4470 182.1746 -789.6251 -839.4389 -301.5601 29.0417 -6.7567 -36.7585 0 -957.7385221 4.059E-9 1.223E-5 2.0130907,-0.4577232,-1.5553675,-0.4659357,-4.4657654,-3.4469296 C01 [X(C11H19N1O1S1)] -0.9587996 -0.4094989 -0.6030385 @ -0.000003731 0.000006822 -0.000004285 0.000009142 0.000005464 -0.000025409 -0.000015121 -0.000013492 0.000015482 0.000012993 0.000011250 -0.000005569 0.000011629 0.000012510 0.000010858 0.000023146 0.000024994 -0.000036194 0.000009219 0.000006107 -0.000003823 -0.000001276 -0.000005768 -0.000000396 -0.000022063 -0.000001282 0.000008021 -0.000017108 -0.000027664 -0.000000358 0.000004676 -0.000023662 -0.000011811 0.000015386 0.000028710 0.000009059 0.000009590 -0.000004175 0.000011457 -0.000027183 0.000025379 -0.000021815 0.000007399 -0.000010536 0.000002309 0.000003302 -0.000011285 -0.000002237 0.000000146 -0.000003529 -0.000003935 -0.000007577 0.000017102 0.000024188 -0.000002184 -0.000005435 -0.000002700 -0.000003163 -0.000010200 -0.000011833 0.000000179 0.000011035 0.000003426 0.000002766 -0.000004853 -0.000000035 0.000009287 0.000000187 -0.000000036 0.000002836 0.000004354 0.000008615 -0.000003528 -0.000010815 -0.000000791 -0.000003430 0.000002111 -0.000013018 0.000001330 -0.000003658 0.000006505 -0.000001684 -0.000021633 0.000000878 0.000001143 -0.000009449 -0.000009106 -0.000003243 0.000005043 0.000007026 -0.000013305 -0.000011739 0.000014973 0.000000795 0.000009743 0.000006484 -0.000000367 0.000008361 0.000024071 194.18879999999996 AuxInfo=1/0/N:10,11,8,13,12,14,5,7,4,9,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3/rA:33SONCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s1s6;s7;s7;s9;s12;s1s13;s4;s5;s5;s6;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000208077 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.18879999999996 0 1 AuxInfo=1/0/N:10,11,8,13,12,14,5,7,4,9,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3/rA:33SONCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s1s6;s7;s7;s9;s12;s1s13;s4;s5;s5;s6;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20885.inp" -scrdir="/scratch/" chk=000208077-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 000208077 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 32 16 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 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000277 0.000067 0.142716 0.029863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.3648685208 186 424 186 58 58 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:10,11,8,13,12,14,5,7,4,9,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3/rA:33SONCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s1s6;s7;s7;s9;s12;s1s13;s4;s5;s5;s6;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614753 0.000000 4.987563 2.764014 0.000000 4.186225 2.485590 1.491495 0.000000 6.055960 4.244801 1.484124 2.518799 0.000000 2.878737 1.485221 2.487639 1.563938 3.796635 0.000000 7.065465 5.040797 2.512177 3.880801 1.549166 4.935142 0.000000 5.233709 3.153229 2.531781 1.547882 3.327370 2.551644 4.670776 0.000000 1.814296 2.476367 3.195195 2.571323 4.256976 1.510130 5.269335 3.874299 0.000000 6.703546 5.096251 3.064034 4.423482 2.558750 5.079854 1.545862 5.548701 5.028564 0.000000 8.349526 6.521162 3.860123 5.054819 2.539157 6.277312 1.546326 5.674855 6.569385 2.551442 0.000000 2.640248 3.402334 3.273563 3.149310 3.974748 2.629167 4.751580 4.657870 1.390632 4.214992 5.953859 0.000000 2.636913 4.568820 4.704692 4.535846 5.292417 3.850148 5.948628 6.007413 2.378398 5.182528 7.048984 1.442639 0.000000 1.791651 4.752780 5.519529 5.051588 6.309135 4.036464 7.106630 6.368728 2.563734 6.435138 8.273862 2.365564 1.386277 0.000000 4.170694 3.408928 2.106431 1.106316 2.576653 2.177659 4.061475 2.179348 2.646054 4.567265 5.023011 2.981980 4.245384 4.818100 0.000000 6.753104 4.821548 2.173305 2.830483 1.118055 4.319475 2.181523 3.123027 4.996152 3.509612 2.659660 4.889373 6.220426 7.157731 2.844816 0.000000 5.756837 4.659403 2.110441 2.745507 1.109143 3.921651 2.177434 3.780495 4.040216 2.747602 2.845882 3.537755 4.713494 5.792867 2.361610 1.787231 0.000000 2.891877 2.042502 3.405588 2.186338 4.660206 1.104401 5.902280 2.587045 2.155635 6.155795 7.186345 3.467658 4.502968 4.389226 2.675539 5.003600 4.773168 0.000000 7.456197 4.924528 2.689949 4.116734 2.163075 5.105977 1.112615 4.671761 5.664721 2.168449 2.165477 5.336601 6.601196 7.673389 4.553854 2.558360 3.077637 6.031484 0.000000 5.562866 2.670270 1.031559 2.080808 2.081835 2.885412 2.708134 2.604926 3.846262 3.384658 4.087487 4.078949 5.500791 6.241297 2.948649 2.518770 2.977952 3.699683 2.443063 0.000000 5.140937 3.688138 3.487673 2.207746 4.230014 2.856618 5.661601 1.106036 4.080759 6.493157 6.595201 5.019378 6.243970 6.414228 2.497950 3.980221 4.487744 2.480366 5.743765 3.674044 0.000000 5.507785 2.810025 2.854718 2.188288 3.875149 2.744847 4.995421 1.106374 4.227187 5.833318 6.115862 5.118235 6.477059 6.769475 3.094151 3.737355 4.518627 2.720232 4.760326 2.537423 1.788979 0.000000 6.195814 4.078603 2.754595 2.200460 3.068152 3.521716 4.368482 1.105892 4.730515 5.495942 5.128600 5.305505 6.680245 7.186276 2.575710 2.509746 3.603773 3.667743 4.361208 2.785396 1.786954 1.797175 0.000000 6.623022 5.610474 3.542033 4.694098 2.865006 5.342039 2.193288 5.940309 5.035013 1.107956 2.781212 4.005363 4.780316 6.117930 4.582218 3.813243 2.604554 6.403323 3.095128 4.108125 6.777099 6.389481 5.890821 0.000000 7.626425 5.889563 4.026783 5.445606 3.523176 6.048942 2.201086 6.495351 6.001962 1.105680 2.833633 5.164102 6.023862 7.285420 5.654492 4.358373 3.793370 7.131346 2.493507 4.161396 7.483755 6.680697 6.399318 1.787188 0.000000 5.872740 4.214908 2.695395 3.993910 2.767075 4.350085 2.196567 5.219982 4.253847 1.104181 3.515034 3.520292 4.515307 5.679597 4.289168 3.826881 3.008657 5.448757 2.545516 2.977880 6.144943 5.395130 5.380222 1.791142 1.793823 0.000000 8.266234 6.908921 4.215692 5.241160 2.799717 6.456019 2.197320 5.989084 6.553619 2.836437 1.107276 5.803053 6.765381 8.028148 4.976797 2.970541 2.658928 7.354490 3.096170 4.674259 6.799379 6.588288 5.468998 2.613388 3.242273 3.828344 0.000000 9.134866 7.214257 4.692101 5.996400 3.508757 7.122130 2.197931 6.636037 7.367682 2.779763 1.105283 6.672732 7.695114 8.965320 6.036380 3.701836 3.841305 8.076732 2.527825 4.799368 7.600417 6.976712 6.110705 3.080691 2.610578 3.813702 1.785702 0.000000 8.836967 6.821930 4.131896 5.182828 2.800175 6.553077 2.207736 5.505397 7.041863 3.522394 1.106242 6.596810 7.779113 8.932723 5.171880 2.456537 3.249915 7.356321 2.508883 4.245811 6.396518 5.944977 4.778007 3.819253 3.831857 4.375597 1.789686 1.788894 0.000000 3.693397 3.589070 2.655836 2.968495 3.095913 2.943278 3.724628 4.513241 2.172889 3.162312 4.895358 1.092068 2.245715 3.395960 2.807599 4.098326 2.652728 3.937172 4.388726 3.514444 5.063091 5.004891 4.971346 2.938967 4.147379 2.584250 4.755452 5.589705 5.591986 0.000000 3.936500 0.995141 2.433217 2.685786 3.846323 1.994931 4.395279 3.614792 2.595276 4.267579 5.922991 3.117670 4.305904 4.726805 3.556123 4.586063 4.287320 2.852204 4.278787 2.335642 4.324680 3.350995 4.377416 4.836083 4.995443 3.321772 6.336879 6.523529 6.341401 3.098217 0.000000 3.692425 5.486672 5.300476 5.332075 5.660350 4.823596 6.119771 6.846526 3.404972 5.172399 7.080353 2.240494 1.092876 2.182683 4.964598 6.631480 4.983301 5.543698 6.862436 6.122576 7.142512 7.356030 7.418453 4.598410 5.911408 4.630739 6.692520 7.632565 7.905882 2.660514 5.093650 0.000000 2.510493 5.735901 6.606940 6.117590 7.368490 5.064618 8.133579 7.398356 3.623741 7.387105 9.266074 3.422271 2.239374 1.088581 5.847837 8.217749 6.806994 5.316017 8.720113 7.323607 7.374952 7.793513 8.229975 7.009352 8.191341 6.640704 8.969939 9.931218 9.953279 4.412197 5.730508 2.669864 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:10,11,8,13,12,14,5,7,4,9,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3/rA:33SONCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s1s6;s7;s7;s9;s12;s1s13;s4;s5;s5;s6;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8946981 0.3236901 0.2623114 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= 8001 NPrTT= 39131 LenC2= 7345 LenP2D= 23820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.93D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -957.334800172747 -957.395747807525 -0.060947634777 -957.703308247868 -0.307560440344 -957.709694859813 -0.006386611945 -957.737416145774 -0.027721285961 -957.738290449859 -0.000874304085 -957.738344515968 -0.000054066109 -957.738372702644 -0.000028186676 -957.738375862364 -0.000003159720 -957.738591842621 -0.000215980256 -957.738592127696 -0.000000285075 -957.738592089991 0.000000037704 -957.738592220491 -0.000000130500 -957.738592228383 -0.000000007892 -957.738592229411 -0.000000001028 -957.738592229432 -0.000000000021 -957.738592229445 -0.000000000013 -957.738592229 17 9.537590429006e+02 -4.286730182303e+03 1.355867678652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 2.35D+02 6.70D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 8.20D+01 2.13D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 3.99D-01 7.44D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 1.41D-04 1.26D-03. 53 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 1.30D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 5.73D-13 1.02D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 2.64D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.142 3.883 154.298 1.633 3.137 100.153 286.603 -2.446 281.387 6.647 20.411 171.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1848.800S 2017-11-10T14:22:33.000+01:00 -88.11081 -18.75222 -13.98748 -9.95663 -9.93371 -9.92996 -9.92522 -9.92218 -9.90798 -9.90754 -9.90334 -9.88621 -9.88621 -9.87985 -7.71245 -5.73423 -5.72947 -5.72432 -0.92097 -0.82764 -0.79873 -0.72793 -0.69361 -0.66613 -0.66093 -0.61400 -0.60464 -0.59756 -0.53960 -0.51044 -0.50633 -0.48424 -0.45814 -0.43532 -0.42842 -0.41572 -0.39853 -0.38665 -0.38379 -0.36968 -0.35594 -0.35287 -0.34553 -0.34146 -0.33713 -0.32846 -0.32151 -0.31954 -0.31439 -0.29997 -0.29232 -0.28930 -0.28457 -0.27338 -0.22360 -0.22111 -0.20125 -0.17882 -0.05042 0.00335 0.01967 0.05173 0.05428 0.07649 0.08231 0.09153 0.09877 0.10566 0.11400 0.12386 0.13049 0.13428 0.13999 0.14357 0.14461 0.15149 0.15457 0.16298 0.16959 0.17586 0.17843 0.18442 0.19357 0.20439 0.20974 0.21397 0.22943 0.23253 0.23635 0.24770 0.26056 0.26816 0.27783 0.28474 0.29228 0.29915 0.30199 0.30732 0.31704 0.32767 0.33723 0.33997 0.35342 0.35994 0.36735 0.36819 0.37501 0.38101 0.39600 0.40687 0.41123 0.42254 0.43317 0.44625 0.45816 0.46134 0.46897 0.49538 0.50365 0.50913 0.52210 0.52458 0.56858 0.58467 0.59807 0.59929 0.62034 0.65894 0.66805 0.69430 0.72331 0.75240 0.79263 0.79984 0.82491 0.86444 0.86753 0.88724 0.92163 0.93398 0.94416 0.94876 0.95874 0.98263 1.00426 1.01879 1.03327 1.04496 1.05359 1.05375 1.06859 1.08136 1.10628 1.12169 1.12687 1.13978 1.15965 1.17631 1.19222 1.24725 1.25951 1.27559 1.34372 1.35214 1.37149 1.44334 1.54889 1.70695 5.10010 5.11980 5.24119 7.43550 22.35784 22.47985 22.50244 22.55725 22.60676 22.61864 22.63519 22.65592 22.66752 22.67490 22.74042 31.51563 41.51706 191.69505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O 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 H H H 0.245572 -0.434798 -0.355997 -0.056798 -0.365119 -0.129182 -0.060442 -0.744782 -0.128017 -0.692122 -0.699463 -0.284365 -0.146261 -0.518972 0.220260 0.190403 0.203678 0.217130 0.187658 0.256350 0.219195 0.237206 0.220690 0.196447 0.212641 0.235224 0.205645 0.217649 0.212194 0.291142 0.341527 0.242736 0.262971 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 S O N C C C C C C C C C C C 0.245572 -0.093271 -0.099647 0.163462 0.028962 0.087948 0.127216 -0.067691 -0.128017 -0.047810 -0.063975 0.006777 0.096475 -0.256001 0.00000 9.94412949e-01 -3.60037109e-01 -5.76719179e-01 1.75142236e+02 3.88271820e+00 1.54297955e+02 1.63339480e+00 3.13718175e+00 1.00153190e+02 -7.9856 -0.0002 0.0007 0.0024 6.9718 9.3008 17.2010 24.0632 41.3523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1196 23.5008 41.0117 62.7950 103.4714 108.8102 133.3071 163.5658 205.5685 210.0240 228.4065 247.1756 253.7435 264.3680 312.9048 340.3788 361.9254 410.8146 427.7822 440.5160 485.7858 517.8511 573.2019 602.4552 648.7886 692.0307 698.2017 742.0158 762.5600 809.5909 822.3132 844.4488 847.7498 902.2837 913.2396 917.8855 921.2338 937.6213 951.3880 963.4869 1025.8284 1030.6533 1069.5344 1075.5630 1096.4632 1120.7901 1130.4532 1137.5608 1181.7543 1193.3434 1210.4413 1232.9577 1243.4250 1283.5700 1290.5769 1319.9069 1327.0498 1336.4184 1349.2249 1366.9052 1372.4503 1376.2324 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