Gaussian 09 GINC-KIMIK2021 CBGUSER 000251746 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.25319999999988 0 1 AuxInfo=1/0/N:16,6,7,14,15,11,12,8,9,13,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:31S3SO1O1N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s1s6;s1s7;s2;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32310.inp" -scrdir="/scratch/" chk=000251746.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 000251746 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 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 2 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 5 8 9 3 4 5 10 7 8 17 18 9 19 20 21 22 23 24 11 12 14 25 15 26 14 15 16 27 28 29 30 31 1.5943 1.8209 1.8253 1.4657 1.4643 1.6702 1.7259 1.5376 1.5204 1.1176 1.1044 1.5226 1.1067 1.1085 1.107 1.1018 1.1006 1.1171 1.3979 1.3987 1.3962 1.0946 1.3952 1.0967 1.4052 1.4058 1.4931 1.0874 1.0874 1.0986 1.1012 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 3 3 3 4 4 5 1 7 7 7 8 8 17 6 6 6 9 9 19 1 1 1 6 6 21 1 1 1 7 7 23 2 2 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 29 29 30 1 1 1 2 2 2 2 2 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 9 9 4 5 10 5 10 10 2 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 11 12 12 14 25 25 15 26 26 15 16 16 13 27 27 13 28 28 29 30 31 30 31 31 109.4437 108.8805 95.27 115.8002 108.6613 109.6422 107.3363 110.3028 104.4487 130.5276 108.5197 110.4136 111.0337 109.6682 111.6648 105.5246 109.3578 110.2815 110.0498 110.6864 110.5484 105.8765 105.966 110.8998 109.0093 111.5542 112.5782 106.8639 107.6918 109.3974 110.2893 112.7031 111.0673 105.6971 120.2307 119.78 119.9893 120.1544 120.1358 119.7087 120.1939 119.8623 119.9422 119.636 120.1868 120.1717 120.0273 119.8438 120.1289 119.9986 119.878 120.1233 112.4654 110.5439 112.4756 107.032 106.9715 107.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 5 9 9 9 5 5 5 8 8 8 3 4 10 3 3 4 4 5 5 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 12 12 2 2 11 11 10 10 25 25 10 10 26 26 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 2 2 6 21 22 6 21 22 7 23 24 7 23 24 1 1 1 11 12 11 12 11 12 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 14 25 14 25 15 26 15 26 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 29 30 31 29 30 31 -60.7504 42.1743 92.3088 -28.9085 -146.2953 -19.8506 -141.0679 101.5453 -113.9067 123.2864 7.4387 -1.2725 -124.0794 120.0729 60.6904 -65.2309 177.6528 -168.3845 11.6425 -39.7182 140.3088 75.3327 -104.6403 -38.0639 83.8739 -159.6817 82.1617 -155.9005 -39.456 -161.1531 -39.2153 77.2291 35.6217 156.416 -83.4483 -85.0664 35.7279 155.8636 158.3296 -80.8761 39.2596 22.2182 142.9712 -98.6404 -99.4758 21.2772 139.6656 143.5346 -95.7123 22.676 -179.9589 0.4284 0.014 -179.5987 179.9968 -0.4642 0.0238 179.5628 0.0753 -179.8462 179.6898 -0.2318 -0.1507 179.7616 -179.6893 0.223 -0.2011 179.7202 -179.3539 0.5674 0.2387 -179.6733 179.3916 -0.5204 -30.1396 89.4281 -150.9972 150.7122 -89.7201 29.8546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44335 LenC2= 7940 LenP2D= 24847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.44D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00258 0.00580 0.00739 0.01553 0.01820 0.01850 0.02040 0.02074 0.02088 0.02113 0.02129 0.02135 0.02155 0.02264 0.02569 0.03031 0.04286 0.04693 0.04841 0.04906 0.05390 0.05666 0.06225 0.06609 0.07155 0.07297 0.07635 0.07990 0.08521 0.08838 0.09365 0.09970 0.11453 0.11668 0.12339 0.13000 0.13733 0.15602 0.15849 0.15976 0.16000 0.16000 0.16002 0.16006 0.16148 0.18635 0.19760 0.20220 0.21256 0.22006 0.22447 0.23602 0.24074 0.24834 0.24993 0.25452 0.28058 0.28876 0.29684 0.30539 0.31889 0.32330 0.32771 0.32983 0.33022 0.33216 0.33459 0.33541 0.33606 0.33833 0.33843 0.34038 0.34269 0.34562 0.35109 0.35117 0.40539 0.41520 0.41789 0.45015 0.45066 0.45883 0.47227 0.49775 0.71856 0.89532 RFO step: Lambda=-9.02793764D-08. 1 2 3 0.00187465 0.00000143 0.00000000 0.00000085 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.38867 3.71472 3.71455 3.11219 3.11822 3.55470 3.54740 2.93260 2.89818 2.08707 2.08916 2.89928 2.09197 2.08841 2.07837 2.08319 2.07875 2.08435 2.65190 2.65245 2.66857 2.06858 2.66864 2.06822 2.68406 2.68413 2.86878 2.07149 2.07149 2.08602 2.09258 2.08603 1.95352 1.93664 1.59204 2.03585 1.94758 1.88967 1.95894 1.88858 1.71260 1.94664 1.89269 1.92796 1.93246 1.90552 1.91969 1.88550 1.88798 1.92351 1.92921 1.93353 1.90994 1.87997 1.84752 1.83203 1.81417 1.99022 1.99177 1.96639 1.83825 1.83538 1.81903 2.01030 1.97661 1.96221 2.06403 2.06647 2.15244 2.05629 2.09762 2.12910 2.05596 2.10004 2.12703 2.07255 2.10522 2.10512 2.11447 2.08307 2.08564 2.11465 2.08280 2.08574 1.94718 1.93380 1.94728 1.87247 1.88748 1.87224 -0.80948 0.94103 1.77281 -0.33799 -2.40646 -0.20327 -2.31407 1.90065 -2.25979 1.89244 -0.17494 -0.26858 -2.39953 1.81627 1.18391 -1.13855 -3.12017 -2.63242 0.48610 -0.41090 2.70763 1.62601 -1.53865 -0.88762 1.22862 -2.97840 1.19994 -2.96701 -0.89085 -2.99530 -0.87906 1.19711 0.63162 2.63653 -1.35248 -1.46994 0.53497 2.82915 2.74719 -1.53109 0.76309 0.68073 2.69432 -1.29613 -1.42929 0.58429 2.87703 2.78359 -1.48601 0.80672 3.12016 -0.00170 0.00286 -3.11901 -3.12186 0.00160 -0.00458 3.11888 0.00144 3.14133 3.12293 -0.02036 0.00206 -3.13863 -3.12110 0.02139 -0.00376 3.13954 -3.11917 0.02412 0.00196 -3.14054 3.11737 -0.02512 -0.52763 1.55740 -2.64097 2.64063 -1.55752 0.52729 -0.00011 -0.00008 0.00003 0.00004 0.00002 0.00006 0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00031 -0.00073 0.00028 -0.00004 -0.00004 0.00022 0.00035 -0.00006 0.00004 -0.00001 -0.00004 -0.00011 0.00008 0.00000 0.00004 -0.00006 0.00001 0.00010 -0.00005 -0.00010 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00022 0.00017 0.00006 -0.00006 0.00034 0.00002 -0.00018 0.00014 -0.00029 0.00024 0.00003 0.00007 -0.00020 -0.00014 -0.00003 0.00026 0.00021 -0.00008 0.00018 -0.00013 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0.00073 -0.00009 -0.00020 0.00018 0.00004 0.00001 0.00027 0.00018 0.00007 0.00008 -0.00002 0.00000 -0.00006 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00010 0.00004 0.00002 -0.00002 0.00001 -0.00009 -0.00004 0.00014 -0.00014 -0.00008 0.00010 0.00006 -0.00006 0.00004 -0.00006 -0.00001 0.00002 -0.00006 0.00003 0.00005 -0.00003 0.00003 0.00014 0.00013 -0.00007 -0.00011 -0.00005 -0.00015 -0.00001 0.00004 0.00006 -0.00002 0.00006 -0.00006 0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00049 -0.00041 0.00030 0.00030 0.00024 0.00018 0.00018 0.00012 -0.00028 -0.00027 -0.00035 -0.00028 -0.00027 -0.00035 -0.00021 -0.00014 -0.00014 0.00020 0.00024 0.00021 0.00025 0.00016 0.00020 -0.00019 -0.00015 -0.00021 -0.00026 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0.00024 -0.00020 -0.00011 -0.00003 0.00014 -0.00009 0.00010 -0.00001 -0.00007 0.00011 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00134 -0.00120 0.00033 0.00058 0.00053 0.00004 0.00029 0.00024 0.00033 0.00021 0.00049 0.00015 0.00004 0.00031 -0.00053 -0.00053 -0.00047 -0.00115 -0.00138 -0.00111 -0.00134 -0.00144 -0.00167 0.00038 0.00034 0.00022 0.00020 0.00017 0.00005 0.00047 0.00044 0.00031 -0.00026 -0.00020 -0.00085 -0.00031 -0.00025 -0.00090 -0.00044 -0.00038 -0.00103 -0.00030 -0.00036 -0.00024 -0.00030 -0.00036 -0.00024 -0.00006 -0.00011 0.00001 -0.00032 -0.00022 -0.00007 0.00003 0.00034 0.00029 0.00009 0.00004 0.00002 0.00002 -0.00009 -0.00008 -0.00005 -0.00013 0.00000 -0.00008 0.00002 0.00001 0.00011 0.00010 0.00000 0.00007 -0.00009 -0.00002 0.00172 0.00173 0.00169 0.00181 0.00182 0.00178 3.38828 3.71379 3.71500 3.11218 3.11819 3.55519 3.54792 2.93261 2.89830 2.08704 2.08912 2.89911 2.09201 2.08842 2.07840 2.08314 2.07876 2.08441 2.65185 2.65236 2.66861 2.06857 2.66866 2.06821 2.68403 2.68412 2.86877 2.07148 2.07149 2.08600 2.09258 2.08603 1.95327 1.93691 1.59214 2.03582 1.94790 1.88970 1.95867 1.88867 1.71244 1.94674 1.89265 1.92812 1.93233 1.90532 1.91971 1.88570 1.88818 1.92346 1.92933 1.93342 1.90991 1.87984 1.84775 1.83211 1.81459 1.98988 1.99167 1.96624 1.83809 1.83534 1.81896 2.01049 1.97684 1.96201 2.06391 2.06644 2.15258 2.05620 2.09772 2.12909 2.05589 2.10015 2.12700 2.07257 2.10524 2.10508 2.11448 2.08304 2.08566 2.11465 2.08279 2.08575 1.94719 1.93378 1.94728 1.87248 1.88749 1.87222 -0.81082 0.93982 1.77314 -0.33741 -2.40593 -0.20323 -2.31378 1.90089 -2.25946 1.89265 -0.17445 -0.26842 -2.39950 1.81659 1.18339 -1.13908 -3.12064 -2.63357 0.48472 -0.41201 2.70628 1.62457 -1.54033 -0.88724 1.22896 -2.97818 1.20014 -2.96684 -0.89080 -2.99482 -0.87862 1.19742 0.63137 2.63633 -1.35333 -1.47025 0.53471 2.82824 2.74675 -1.53147 0.76205 0.68043 2.69395 -1.29637 -1.42960 0.58393 2.87679 2.78353 -1.48613 0.80674 3.11985 -0.00192 0.00279 -3.11898 -3.12152 0.00189 -0.00450 3.11891 0.00145 3.14136 3.12284 -0.02044 0.00201 -3.13876 -3.12110 0.02132 -0.00374 3.13955 -3.11906 0.02422 0.00195 -3.14047 3.11728 -0.02514 -0.52591 1.55913 -2.63928 2.64244 -1.55570 0.52907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000015 0.007235 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.762586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 2 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 5 8 9 3 4 5 10 7 8 17 18 9 19 20 21 22 23 24 11 12 14 25 15 26 14 15 16 27 28 29 30 31 1.7932 1.9657 1.9657 1.6469 1.6501 1.8811 1.8772 1.5519 1.5336 1.1044 1.1055 1.5342 1.107 1.1051 1.0998 1.1024 1.1 1.103 1.4033 1.4036 1.4121 1.0946 1.4122 1.0945 1.4203 1.4204 1.5181 1.0962 1.0962 1.1039 1.1073 1.1039 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 5 8 3 3 3 4 4 5 1 7 7 7 8 8 17 6 6 6 9 9 19 1 1 1 6 6 21 1 1 1 7 7 23 2 2 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 29 29 30 1 1 1 2 2 2 2 2 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 9 9 4 5 10 5 10 10 2 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 11 12 12 14 25 25 15 26 26 15 16 16 13 27 27 13 28 28 29 30 31 30 31 31 111.9285 110.9613 91.2172 116.6457 111.5883 108.2702 112.2389 108.2074 98.1247 111.5341 108.4433 110.464 110.7218 109.178 109.9904 108.0313 108.1731 110.2092 110.5359 110.7829 109.4314 107.7145 105.8552 104.9676 103.9443 114.0313 114.1199 112.6657 105.3239 105.1596 104.2227 115.1817 113.2512 112.4265 118.26 118.4003 123.3256 117.8168 120.1849 121.9882 117.798 120.3234 121.8701 118.7482 120.62 120.6146 121.1504 119.3509 119.4986 121.1603 119.3355 119.5041 111.5651 110.7984 111.5712 107.2844 108.1444 107.2713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 5 9 9 9 5 5 5 8 8 8 3 4 10 3 3 4 4 5 5 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 12 12 2 2 11 11 10 10 25 25 10 10 26 26 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 2 2 6 21 22 6 21 22 7 23 24 7 23 24 1 1 1 11 12 11 12 11 12 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 14 25 14 25 15 26 15 26 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 29 30 31 29 30 -46.3797 53.9168 101.5743 -19.3655 -137.8799 -11.6466 -132.5865 108.8992 -129.4765 108.4286 -10.0234 -15.3883 -137.4831 104.0648 67.8333 -65.2341 -178.7724 -150.8266 27.8515 -23.5426 155.1355 93.1635 -88.1584 -50.8567 70.3946 -170.6498 68.7515 -169.9972 -51.0417 -171.6178 -50.3664 68.5891 36.1893 151.062 -77.4912 -84.2214 30.6513 162.0981 157.4022 -87.7251 43.7218 39.003 154.3729 -74.263 -81.8924 33.4774 164.8415 159.488 -85.1422 46.2219 178.7723 -0.0976 0.1639 -178.706 -178.8692 0.0919 -0.2627 178.6984 0.0824 179.985 178.9306 -1.1668 0.1181 -179.8302 -178.8259 1.2257 -0.2153 179.8822 -178.7155 1.3821 0.1121 -179.9397 178.6123 -1.4394 -30.2307 89.2327 -151.3165 151.2972 -89.2394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.25319999999988 AuxInfo=1/0/N:16,6,7,14,15,11,12,8,9,13,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:31S3SO1O1N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s1s6;s1s7;s2;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965159 0.000000 3.439651 1.465699 0.000000 3.446559 1.464349 2.482110 0.000000 1.594341 1.670188 2.550369 2.528123 0.000000 2.673981 3.795249 3.278084 4.096578 3.499405 0.000000 2.709082 4.135694 4.082433 3.943118 3.743732 1.537605 0.000000 1.820882 3.636770 3.322770 4.327199 2.791112 1.520380 2.482109 0.000000 1.825255 3.469790 3.948785 3.188821 2.785114 2.496937 1.522630 2.694011 0.000000 4.260162 1.725892 2.612973 2.622380 2.684532 5.437860 5.838865 5.052457 5.032376 0.000000 4.881732 2.713331 3.894967 3.069817 3.344779 6.438704 6.578226 6.024364 5.529540 1.397880 0.000000 5.135817 2.707936 2.929807 3.808266 3.623870 6.023544 6.708596 5.571146 6.097443 1.398681 2.421763 0.000000 6.783728 4.527464 5.203634 5.222406 5.201926 8.175739 8.623047 7.624948 7.720046 2.801582 2.426426 2.425799 0.000000 6.141532 4.011429 5.027064 4.424637 4.591232 7.748559 7.958385 7.249560 6.902614 2.421604 1.396176 2.798342 1.405228 0.000000 6.345763 4.007299 4.319361 4.966653 4.798838 7.405390 8.066204 6.875871 7.366400 2.421964 2.799103 1.395236 1.405848 2.429987 0.000000 8.206919 6.020527 6.653831 6.672989 6.640855 9.651261 10.111827 9.055372 9.182116 4.294649 3.794213 3.793442 1.493119 2.512783 2.513125 0.000000 3.098853 3.205563 2.428825 3.528151 3.407749 1.117594 2.193627 2.168953 2.943728 4.823075 5.918399 5.322275 7.549447 7.200520 6.716751 9.021356 0.000000 3.654836 4.805141 4.082977 5.122100 4.549764 1.104413 2.191563 2.184277 3.446217 6.412569 7.478816 6.871783 9.111928 8.765331 8.251043 10.573655 1.769028 0.000000 3.283458 5.174913 5.117450 4.997318 4.577841 2.183767 1.106735 2.935400 2.175737 6.852918 7.553764 7.716798 9.613126 8.927816 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22727 0.97867 1.00514 1.12998 0.69003 1.79266 1.79501 1.80746 0.21035 0.21006 0.20837 0.64485 0.67454 0.83004 0.19166 0.38283 0.70845 0.74091 1.22757 0.97494 1.00612 1.16507 0.37290 1.80027 1.80030 1.79800 0.20834 0.20733 0.20887 0.75175 0.75531 0.72152 0.51994 0.26109 0.44532 1.13249 0.85914 0.94851 1.01846 1.20614 1.06923 1.14344 0.46356 0.35430 0.39774 1.13250 0.85914 0.94942 1.02018 1.21650 1.00232 1.19673 0.46875 0.30598 0.43475 1.15969 0.83039 0.85182 0.94930 0.86177 1.15819 0.96607 0.19966 0.48416 0.33162 1.17426 0.81428 0.72232 0.61831 0.93141 0.86111 0.88161 0.21886 0.10295 0.10456 1.17427 0.81430 0.72533 0.59530 0.89894 0.86693 0.90476 0.12367 0.09409 0.18062 1.17425 0.81414 0.72272 0.74725 0.92820 0.87616 0.88959 0.23227 0.14554 0.14405 1.17423 0.81414 0.71842 0.77774 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-13.7190 -28.3520 22.4117 13.6526 -24.5021 51.1482 5.3736 -9.5381 -5328.4467 -751.3353 -589.0451 27.9952 47.7894 35.0810 -17.4899 72.4114 -30.5481 -1043.9880 -1098.2032 -234.2877 6.6683 42.1523 4.7565 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 0 242.25319999999988 AuxInfo=1/0/N:16,6,7,14,15,11,12,8,9,13,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:31S3SO1O1N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s1s6;s1s7;s2;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.038137 0.000000 3.618333 1.646897 0.000000 3.604188 1.650091 2.805806 0.000000 1.793209 1.881068 2.920677 2.934400 0.000000 2.804202 3.761130 3.451651 3.799358 3.906139 0.000000 2.794933 4.303349 4.532242 3.919379 4.149692 1.551864 0.000000 1.965747 3.512626 3.168910 4.143707 3.116499 1.533649 2.503252 0.000000 1.965654 3.578235 4.330484 3.189124 3.098599 2.499463 1.534233 2.809291 0.000000 4.505521 1.877201 2.859118 2.860488 2.839083 5.628873 6.131193 5.223832 5.221450 0.000000 5.258987 2.826264 4.086588 3.127136 3.623755 6.498055 6.734850 6.250766 5.655421 1.403324 0.000000 5.231363 2.828507 3.150563 4.106000 3.569893 6.327349 7.059651 5.711649 6.270793 1.403614 2.470580 0.000000 7.082461 4.678857 5.419284 5.418751 5.301748 8.424906 8.901296 7.926914 7.879707 2.801843 2.467104 2.467289 0.000000 6.526578 4.139093 5.218443 4.514051 4.808731 7.867941 8.139819 7.539421 7.033039 2.411013 1.412147 2.834462 1.420341 0.000000 6.503817 4.140567 4.531282 5.233029 4.767830 7.729037 8.407544 7.103306 7.531197 2.411052 2.834216 1.412182 1.420381 2.444474 0.000000 8.545658 6.196522 6.881780 6.881314 6.755458 9.940947 10.410892 9.418837 9.359275 4.319739 3.856716 3.856792 1.518091 2.553128 2.553093 0.000000 3.191965 3.134132 2.744255 3.044699 3.801312 1.104428 2.196925 2.164413 2.818114 4.973316 5.822347 5.705030 7.747354 7.180730 7.087177 9.254420 0.000000 3.778682 4.731221 4.146525 4.770540 4.941235 1.105534 2.201040 2.175671 3.469920 6.576584 7.500897 7.174403 9.352928 8.855171 8.583407 10.861249 1.788252 0.000000 3.177595 5.236351 5.405823 4.976630 4.795367 2.195610 1.107021 2.834696 2.187388 7.043682 7.673928 7.912494 9.797306 9.064756 9.265148 11.302503 3.106678 2.487119 0.000000 3.774132 4.769186 5.021130 4.025509 4.924076 2.198375 1.105139 3.469635 2.168718 6.566811 7.040716 7.587382 9.307429 8.451416 8.907245 10.804838 2.490748 2.605982 1.786430 0.000000 2.488078 3.150479 2.421141 4.124726 3.014045 2.221599 3.446413 1.099825 3.614996 4.699429 5.882673 4.967917 7.309666 7.088058 6.357398 8.775551 2.406293 2.751848 3.904124 4.306114 0.000000 2.474631 4.548208 4.173858 5.204144 3.868877 2.224656 2.943468 1.102379 3.396469 6.183904 7.221361 6.583425 8.817667 8.479684 7.948814 10.286825 3.099357 2.481972 2.848787 3.966132 1.832834 0.000000 2.490935 4.444712 5.347236 4.003045 3.665439 3.463157 2.236096 3.651459 1.100026 5.919984 6.197079 7.007398 8.437603 7.521187 8.194220 9.872450 3.894366 4.333032 2.465735 2.741904 4.524322 4.016365 0.000000 2.479064 2.976454 3.961170 2.217340 2.950397 2.900162 2.215069 3.349329 1.102992 4.528250 4.814592 5.707178 7.145485 6.206127 6.914117 8.614419 2.784358 3.927055 3.115148 2.472795 3.912026 4.157706 1.830958 0.000000 5.109525 2.929171 4.387579 2.664909 3.688498 6.275549 6.288274 6.216571 5.148447 2.170780 1.094645 3.451735 3.468634 2.197764 3.928438 4.748949 5.614818 7.306342 7.240414 6.482036 6.027812 7.199416 5.605347 4.215727 0.000000 5.061812 2.935338 2.714867 4.421729 3.597248 5.963925 6.887923 5.229543 6.278722 2.172360 3.452498 1.094454 3.467826 3.928527 2.196404 4.747576 5.401723 6.708420 7.680517 7.489606 4.350652 6.033018 7.087947 5.855693 4.338685 0.000000 7.266235 4.997165 6.183164 5.103273 5.608028 8.641152 8.770099 8.397588 7.595769 3.406994 2.171010 3.930646 2.179974 1.096185 3.438619 2.756078 7.951269 9.650903 9.697685 9.005146 8.027140 9.341460 7.985423 6.717422 2.529550 5.024674 0.000000 7.229515 4.999290 5.130545 6.205010 5.545235 8.415287 9.208026 7.691826 8.401778 3.407012 3.930400 2.170873 2.180070 3.438651 1.096185 2.756113 7.800667 9.204057 10.028512 9.754892 6.853360 8.470792 9.086501 7.850776 5.024588 2.527309 4.345551 0.000000 8.887690 6.690841 7.573314 7.226956 7.110578 10.443393 10.766936 9.943493 9.610480 4.841520 4.110184 4.616572 2.180603 2.718018 3.428866 1.103874 9.788087 11.414551 11.643513 11.138214 9.391023 10.803981 10.019225 8.847100 4.837035 5.580471 2.512473 3.752310 0.000000 9.222965 6.650643 7.210406 7.225196 7.454059 10.368340 10.895770 9.957046 9.927474 4.813264 4.345471 4.345044 2.173625 3.077910 3.077916 1.107348 9.595437 11.244553 11.839102 11.211749 9.277080 10.873327 10.504073 9.120370 5.191133 5.188968 3.184814 3.185227 1.780766 0.000000 8.875600 6.691551 7.242617 7.573261 7.090532 10.367298 10.916417 9.705889 9.882767 4.841582 4.616311 4.110465 2.180684 3.428999 2.717968 1.103880 9.738107 11.261735 11.758382 11.395061 9.000432 10.504746 10.398196 9.223112 5.581341 4.835619 3.752526 2.512230 1.787744 1.780620 0.000000 1.2200521 0.1995705 0.1952864 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 9045 NPrTT= 44335 LenC2= 7844 LenP2D= 24336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.74D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1427.50995972826 -1427.48947925758 0.020480470672 -1427.93217312724 -0.442693869652 -1425.04223937306 2.889933754179 -1427.87067130547 -2.828431932417 -1428.12589803572 -0.255226730249 -1428.17032496930 -0.044426933577 -1428.17592060861 -0.005595639307 -1428.17721836958 -0.001297760976 -1428.17741031206 -0.000191942474 -1428.17741164272 -0.000001330663 -1428.17733733088 0.000074311839 -1428.17733722102 0.000000109862 -1428.17733758905 -0.000000368026 -1428.17733773636 -0.000000147314 -1428.17733775177 -0.000000015414 -1428.17733775315 -0.000000001373 -1428.17733775329 -0.000000000148 -1428.17733775329 0.000000000007 -1428.17733775332 -0.000000000033 -1428.17733775 20 1.425137500553e+03 -6.200240628779e+03 1.929372928672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.98099156e-01 -3.66370910e-01 8.81007280e-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 16 16 8 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 0.021150426 0.001700327 0.051978805 -0.015351231 -0.015504002 0.092945944 0.037212106 -0.135083631 -0.105598345 0.030867220 0.161085798 -0.065159887 -0.073144570 -0.004350485 0.054267452 -0.001359757 -0.005483554 -0.023336675 0.017911229 0.002778330 -0.012191761 0.020569903 -0.038304760 -0.019003482 0.017722800 0.042007925 -0.023768156 -0.052744369 -0.005094313 0.016570082 0.008429811 0.014969594 0.003591363 0.010060873 -0.014653931 -0.007025200 -0.006567907 -0.002051611 0.002913427 0.001504042 0.000494007 -0.001033200 -0.000003807 0.001630691 -0.000577834 -0.012176578 -0.000800073 0.002644376 0.002765913 0.001331569 0.007595304 0.001471201 -0.000087047 0.001683160 -0.000236420 -0.001493591 0.001649371 -0.001011374 -0.001222306 0.002409225 -0.003093685 0.007952519 0.004187413 0.002251623 0.003996163 0.003326644 0.001289570 -0.003347429 0.003973325 -0.002129724 -0.011631484 0.007105560 0.001835232 -0.000313198 -0.000442147 0.001758096 0.001585234 0.000508435 -0.002637382 0.003791849 0.002522303 -0.002848076 -0.004337148 -0.000814382 -0.000175703 0.003153845 0.002451632 -0.003040195 0.001257341 -0.002975375 -0.000279263 -0.003976627 -0.000397377 0.161085798 0.031619039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1428.28549154986 -1428.28551829119 -0.000026741329 -1428.28551781718 0.000000474009 -1428.28551842026 -0.000000603078 -1428.28551847506 -0.000000054800 -1428.28551850767 -0.000000032618 -1428.28551851042 -0.000000002748 -1428.28551851045 -0.000000000025 -1428.28551851048 -0.000000000035 -1428.28551851046 0.000000000020 -1428.28551851 10 1.423010334649e+03 -6.085528500274e+03 1.873817838411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.271194 -88.178636 -18.741178 -18.740733 -14.015831 -9.944509 -9.942934 -9.939532 -9.930588 -9.924728 -9.923233 -9.922975 -9.917229 -9.916616 -9.916597 -9.900406 -7.862548 -7.776462 -5.882031 -5.881008 -5.879733 -5.797277 -5.795259 -5.788839 -0.943714 -0.847685 -0.818123 -0.796215 -0.755024 -0.721449 -0.689776 -0.680791 -0.674021 -0.637342 -0.591911 -0.563527 -0.546895 -0.539699 -0.522540 -0.470093 -0.452940 -0.444274 -0.430736 -0.416866 -0.411576 -0.406971 -0.394216 -0.388494 -0.381536 -0.379275 -0.372449 -0.350304 -0.347043 -0.337868 -0.333972 -0.329067 -0.326493 -0.311952 -0.311315 -0.296600 -0.286257 -0.239540 -0.235018 -0.229881 -0.225403 -0.218286 -0.208963 -0.188643 -0.077082 -0.063693 -0.050001 -0.040616 -0.038050 -0.014760 0.004481 0.033087 0.035802 0.082837 0.088399 0.091184 0.098733 0.107301 0.108036 0.118182 0.121771 0.132615 0.147487 0.151437 0.156256 0.169035 0.171377 0.174665 0.177621 0.184453 0.193132 0.196689 0.208183 0.215025 0.218593 0.241547 0.258057 0.262050 0.269135 0.273760 0.276298 0.280858 0.284858 0.295346 0.308618 0.311100 0.327318 0.329568 0.336133 0.344341 0.358232 0.363454 0.368911 0.376239 0.389191 0.393508 0.401278 0.402586 0.409075 0.413521 0.423490 0.427110 0.432546 0.461159 0.475713 0.488828 0.492123 0.524397 0.532722 0.550082 0.566175 0.598864 0.604087 0.614141 0.624822 0.628202 0.641575 0.672987 0.712518 0.719094 0.726081 0.747254 0.756224 0.760070 0.793300 0.810733 0.835685 0.847639 0.864538 0.885135 0.901661 0.923739 0.937844 0.958015 0.977182 0.986631 0.993288 0.999268 1.016646 1.033597 1.044507 1.076609 1.079037 1.094580 1.117967 1.121587 1.147098 1.164451 1.196033 1.200392 1.229530 1.263418 1.316161 1.332092 1.341439 1.417923 1.441917 1.557230 5.086041 5.098472 5.131896 5.142596 5.154348 5.212861 7.356783 7.447370 22.287704 22.456045 22.518299 22.550261 22.563505 22.604364 22.615237 22.632742 22.646421 22.688599 22.771451 31.385892 41.433228 41.470902 191.590999 191.692502 121.098119 121.096461 29.119630 29.119608 22.048770 15.953223 15.956378 15.955996 15.956819 15.958156 15.954594 15.954773 15.957778 15.954322 15.955801 15.956024 18.406775 18.397355 17.470656 17.473968 17.475850 17.460367 17.464969 17.472876 2.549429 2.846776 1.960517 1.533116 1.700628 1.668329 1.622464 1.442522 2.094756 1.658788 2.092969 1.461561 1.805222 1.367443 1.715489 1.478017 0.966064 1.553437 1.351450 1.495901 1.013124 1.751692 1.493614 1.184023 0.937713 2.179903 1.448852 1.412982 1.409957 1.271931 1.307552 1.105802 1.525087 1.356886 1.131273 1.939374 2.023706 1.190943 1.500247 1.911123 2.038837 2.276511 2.177274 1.932611 2.500269 2.478250 1.428133 2.126541 2.284448 2.288250 2.640374 2.911921 2.505305 1.178215 1.628513 1.223708 1.216743 1.214155 1.236763 1.249347 1.234472 1.116820 1.317844 1.240809 1.193840 1.193830 1.194211 1.346378 1.215334 1.383241 1.478621 0.890620 1.177953 1.248412 1.210971 1.418048 1.119973 1.270352 1.436952 1.465289 1.430506 1.389206 1.400071 1.380084 1.572228 1.591920 1.325836 1.500982 2.075348 1.363677 1.698554 1.903726 1.488217 1.947874 1.624719 1.886818 2.349586 2.292525 2.395893 2.091479 1.703392 1.921193 1.878775 2.285840 2.138734 2.008323 1.863746 2.157207 2.403139 2.539657 2.264001 2.467279 2.799233 3.318516 2.335019 2.581966 2.376607 2.064243 2.346574 2.601615 2.519927 2.538277 2.437146 2.345848 2.942994 2.693743 2.631939 2.656142 2.915769 3.091284 2.977454 3.053483 3.021128 3.066072 3.115577 3.084122 3.047876 2.945744 3.251831 2.989902 2.847705 2.663221 2.651005 2.719229 2.831311 2.740922 3.198668 2.550199 3.035690 2.834292 2.967191 2.558778 2.779386 2.790880 2.864323 4.643108 2.999354 4.818884 13.833438 13.878366 13.847744 13.860820 13.858497 13.884556 29.705940 29.748651 57.407732 57.415963 57.411302 57.405458 57.407919 57.402154 57.393239 57.370401 57.384043 57.395723 57.383465 80.078026 105.856803 105.853369 495.296410 495.367519 1.423010334649D+03 PT3771.700S Thu Feb 8 17:37:22 2018 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 S S O 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 0.771542 1.034462 -0.593001 -0.586265 -0.792668 -0.429667 -0.378211 -0.674172 -0.717572 -0.015257 -0.214397 -0.267638 0.484470 -0.383068 -0.377718 -0.817095 0.294838 0.237438 0.213653 0.257005 0.313711 0.265004 0.283566 0.348037 0.268577 0.279391 0.245761 0.246160 0.230387 0.242551 0.230176 0.00000 -9.94451 -9.94293 -9.93953 -9.93059 -9.92473 -9.92323 -9.92297 -9.91723 -9.91662 -9.91660 -9.90041 -7.86255 -7.77646 -5.88203 -5.88101 -5.87973 -5.79728 -5.79526 -5.78884 -0.94371 -0.84768 -0.81812 -0.79622 -0.75502 -0.72145 -0.68978 -0.68079 -0.67402 -0.63734 -0.59191 -0.56353 -0.54689 -0.53970 -0.52254 -0.47009 -0.45294 -0.44427 -0.43074 -0.41687 -0.41158 -0.40697 -0.39422 -0.38849 -0.38154 -0.37927 -0.37245 -0.35030 -0.34704 -0.33787 -0.33397 -0.32907 -0.32649 -0.31195 -0.31131 -0.29660 -0.28626 -0.23954 -0.23502 -0.22988 -0.22540 -0.21829 -0.20896 -0.18864 -0.07708 -0.06369 -0.05000 -0.04062 -0.03805 -0.01476 0.00448 0.03309 0.03580 0.08284 0.08840 0.09118 0.09873 0.10730 0.10804 0.11818 0.12177 0.13262 0.14749 0.15144 0.15626 0.16903 0.17138 0.17467 0.17762 0.18445 0.19313 0.19669 0.20818 0.21502 0.21859 0.24155 0.25806 0.26205 0.26913 0.27376 0.27630 0.28086 0.28486 0.29535 0.30862 0.31110 0.32732 0.32957 0.33613 0.34434 0.35823 0.36345 0.36891 0.37624 0.38919 0.39351 0.40128 0.40259 0.40908 0.41352 0.42349 0.42711 0.43255 0.46116 0.47571 0.48883 0.49212 0.52440 0.53272 0.55008 0.56617 0.59886 0.60409 0.61414 0.62482 0.62820 0.64158 0.67299 0.71252 0.71909 0.72608 0.74725 0.75622 0.76007 0.79330 0.81073 0.83568 0.84764 0.86454 0.88513 0.90166 0.92374 0.93784 0.95802 0.97718 0.98663 0.99329 0.99927 1.01665 1.03360 1.04451 1.07661 1.07904 1.09458 1.11797 1.12159 1.14710 1.16445 1.19603 1.20039 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74115 1.22717 0.98004 1.00513 1.11408 0.79970 1.79296 1.79444 1.80395 0.21055 0.21112 0.20995 0.64230 0.65172 0.77001 0.33583 0.48476 0.72550 0.74108 1.22730 0.97853 1.00455 1.14890 0.59046 1.79778 1.79584 1.79625 0.20993 0.20848 0.20960 0.69871 0.69203 0.68508 0.57243 0.32414 0.45153 1.13284 0.85898 0.97310 1.01779 1.21476 0.95159 1.09889 0.50891 0.36948 0.43906 1.13284 0.85898 0.97279 1.01628 1.20354 0.88838 1.17396 0.50608 0.33570 0.48428 1.16079 0.82943 0.94022 1.03548 0.69804 1.15176 0.75572 0.18654 0.51396 0.27470 1.17429 0.81429 0.72623 0.61682 0.93059 0.84948 0.88418 0.19793 0.09750 0.09984 1.17430 0.81430 0.72658 0.60942 0.88786 0.88442 0.88740 0.10083 0.14596 0.13223 1.17443 0.81410 0.72849 0.76672 0.92434 0.86799 0.81623 0.25231 0.15054 0.14559 1.17441 0.81409 0.72654 0.77965 0.91438 0.80633 0.89296 0.19991 0.13687 0.20751 1.17444 0.81391 0.75082 0.57326 0.78347 0.94841 0.84312 -0.06813 -0.03561 0.23348 1.17440 0.81405 0.75690 0.53558 0.92116 0.94004 0.74959 0.02355 0.12684 0.20350 1.17440 0.81405 0.75723 0.53283 0.91737 0.94071 0.75228 0.01155 0.12964 0.20735 1.17446 0.81406 0.76256 0.38592 0.90185 0.91544 0.74271 -0.11564 -0.22464 0.19077 1.17440 0.81407 0.75314 0.54756 0.90763 0.93010 0.77202 0.07828 0.14040 0.24716 1.17440 0.81407 0.75320 0.54756 0.90886 0.92973 0.77109 0.08803 0.13605 0.24241 1.17419 0.81433 0.72360 0.73215 0.87046 0.93752 0.92549 0.14301 0.25129 0.22946 0.50622 0.21232 0.51017 0.25266 0.51305 0.27638 0.50876 0.23990 0.49885 0.16886 0.51081 0.21632 0.51001 0.21486 0.49463 0.15658 0.50753 0.21252 0.50795 0.21404 0.51482 0.24565 0.51479 0.24566 0.50957 0.26200 0.50586 0.25276 0.50956 0.26193 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 S S O 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 0.499646 0.867377 -0.565413 -0.572823 -0.546647 -0.391164 -0.363294 -0.640730 -0.652658 -0.017165 -0.245596 -0.237403 0.452520 -0.364749 -0.365401 -0.801502 0.281466 0.237174 0.210574 0.251338 0.332289 0.272876 0.275131 0.348793 0.279950 0.278003 0.239538 0.239542 0.228431 0.241384 0.228514 0.00000 5.73919621e-01 1.75009016e-02 7.08276122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4588 0.0445 1.8003 2.3175 -65.0085 -107.0792 -121.5634 -1.1823 0.2784 0.6032 32.8752 -9.1955 -23.6797 -1.1823 0.2784 0.6032 -49.6578 163.6902 -31.2314 -35.6271 32.5901 1.4146 -23.1025 67.6201 2.1108 0.5085 -5570.1213 -873.7754 -606.5082 37.8890 22.5870 75.3868 -12.3020 80.0372 1.9612 -1113.9632 -1183.3018 -271.4936 8.3727 29.6012 27.5571 0 -1428.2855185 5.428E-9 3.068E-5 24.4419099,-6.8366083,-17.6053016,-0.8790064,0.2069886,0.4484318 C01 [X(C11H15N1O2S2)] 0.5739196 0.0175009 0.7082761 @ -0.000084352 -0.000058286 -0.000059713 0.000023657 0.000019371 -0.000050430 0.000007554 -0.000026806 -0.000032014 0.000010277 0.000023913 0.000007887 0.000134652 -0.000024006 0.000066562 0.000011607 0.000001745 -0.000047228 -0.000049168 -0.000010525 0.000017835 -0.000043219 0.000038502 0.000106686 0.000061985 0.000014463 -0.000028343 -0.000112004 -0.000008817 0.000017848 0.000037328 0.000006681 0.000009010 0.000033704 0.000007091 -0.000006607 0.000008283 0.000008343 0.000006516 -0.000013437 -0.000007320 0.000010182 -0.000014050 0.000005376 -0.000011886 0.000000816 0.000004903 0.000003302 -0.000004856 -0.000006724 0.000007275 0.000001744 0.000006634 0.000002846 0.000006759 -0.000003278 0.000001288 0.000010465 0.000007625 0.000007680 -0.000005437 0.000001523 -0.000023438 -0.000005137 -0.000006716 -0.000032902 -0.000007921 -0.000003172 0.000006559 -0.000006357 0.000002821 0.000008550 0.000000907 -0.000000897 0.000008722 -0.000008039 0.000001330 -0.000005316 0.000003368 -0.000000155 0.000009417 -0.000001279 0.000003447 -0.000008759 0.000001325 0.000001573 -0.000001592 0.000000729 -0.000002643 0.000004427 0.000000098 0.000004004 0.000005631 242.25319999999988 AuxInfo=1/0/N:16,6,7,14,15,11,12,8,9,13,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:31S3SO1O1N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s1s6;s1s7;s2;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000251746 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.25319999999988 0 1 AuxInfo=1/0/N:16,6,7,14,15,11,12,8,9,13,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:31S3SO1O1N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s1s6;s1s7;s2;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27450.inp" -scrdir="/scratch/" chk=000251746-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 000251746 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 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000244 0.000074 0.095895 0.031068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.823240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.4148335879 206 468 206 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.25319999999988 AuxInfo=1/0/N:16,6,7,14,15,11,12,8,9,13,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:31S3SO1O1N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s1s6;s1s7;s2;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.038137 0.000000 3.618333 1.646897 0.000000 3.604188 1.650092 2.805806 0.000000 1.793210 1.881067 2.920677 2.934399 0.000000 2.804201 3.761130 3.451651 3.799358 3.906139 0.000000 2.794933 4.303349 4.532241 3.919379 4.149693 1.551864 0.000000 1.965746 3.512626 3.168909 4.143707 3.116499 1.533650 2.503253 0.000000 1.965655 3.578235 4.330483 3.189124 3.098599 2.499463 1.534233 2.809291 0.000000 4.505521 1.877201 2.859118 2.860488 2.839083 5.628873 6.131194 5.223832 5.221449 0.000000 5.258987 2.826264 4.086588 3.127136 3.623755 6.498055 6.734850 6.250766 5.655420 1.403324 0.000000 5.231363 2.828506 3.150563 4.106000 3.569893 6.327349 7.059651 5.711649 6.270793 1.403613 2.470580 0.000000 7.082461 4.678856 5.419284 5.418751 5.301747 8.424906 8.901296 7.926914 7.879707 2.801843 2.467104 2.467289 0.000000 6.526578 4.139093 5.218443 4.514051 4.808730 7.867941 8.139819 7.539421 7.033038 2.411013 1.412147 2.834461 1.420341 0.000000 6.503817 4.140566 4.531282 5.233029 4.767830 7.729037 8.407544 7.103306 7.531196 2.411052 2.834216 1.412182 1.420381 2.444475 0.000000 8.545658 6.196522 6.881780 6.881313 6.755457 9.940947 10.410893 9.418837 9.359275 4.319739 3.856716 3.856791 1.518091 2.553129 2.553093 0.000000 3.191965 3.134133 2.744255 3.044700 3.801312 1.104428 2.196925 2.164413 2.818114 4.973317 5.822347 5.705030 7.747355 7.180730 7.087177 9.254420 0.000000 3.778681 4.731221 4.146525 4.770541 4.941235 1.105534 2.201040 2.175670 3.469920 6.576584 7.500897 7.174403 9.352928 8.855171 8.583407 10.861249 1.788252 0.000000 3.177595 5.236351 5.405822 4.976630 4.795367 2.195610 1.107021 2.834697 2.187388 7.043682 7.673927 7.912494 9.797305 9.064756 9.265148 11.302503 3.106678 2.487119 0.000000 3.774131 4.769187 5.021129 4.025509 4.924076 2.198375 1.105139 3.469635 2.168717 6.566811 7.040715 7.587382 9.307429 8.451416 8.907245 10.804837 2.490748 2.605983 1.786430 0.000000 2.488078 3.150478 2.421140 4.124726 3.014045 2.221600 3.446414 1.099826 3.614996 4.699429 5.882673 4.967916 7.309666 7.088058 6.357398 8.775550 2.406293 2.751848 3.904124 4.306115 0.000000 2.474631 4.548207 4.173859 5.204145 3.868877 2.224656 2.943468 1.102380 3.396469 6.183904 7.221361 6.583425 8.817668 8.479684 7.948814 10.286825 3.099357 2.481972 2.848786 3.966132 1.832835 0.000000 2.490935 4.444712 5.347236 4.003045 3.665439 3.463157 2.236096 3.651459 1.100026 5.919985 6.197079 7.007399 8.437603 7.521186 8.194220 9.872450 3.894366 4.333032 2.465734 2.741903 4.524323 4.016365 0.000000 2.479063 2.976454 3.961169 2.217340 2.950396 2.900162 2.215070 3.349329 1.102991 4.528250 4.814591 5.707178 7.145485 6.206126 6.914116 8.614419 2.784358 3.927055 3.115148 2.472795 3.912026 4.157705 1.830958 0.000000 5.109525 2.929171 4.387579 2.664909 3.688498 6.275549 6.288274 6.216571 5.148447 2.170780 1.094645 3.451734 3.468633 2.197763 3.928438 4.748949 5.614819 7.306342 7.240414 6.482036 6.027811 7.199416 5.605347 4.215727 0.000000 5.061813 2.935337 2.714868 4.421729 3.597248 5.963925 6.887923 5.229543 6.278722 2.172359 3.452498 1.094454 3.467826 3.928527 2.196403 4.747576 5.401724 6.708420 7.680517 7.489606 4.350652 6.033018 7.087947 5.855693 4.338685 0.000000 7.266236 4.997165 6.183165 5.103272 5.608028 8.641152 8.770099 8.397588 7.595769 3.406994 2.171010 3.930646 2.179974 1.096185 3.438619 2.756079 7.951270 9.650903 9.697685 9.005145 8.027140 9.341460 7.985423 6.717421 2.529550 5.024675 0.000000 7.229515 4.999290 5.130546 6.205010 5.545235 8.415288 9.208026 7.691826 8.401778 3.407011 3.930400 2.170874 2.180070 3.438650 1.096185 2.756112 7.800668 9.204057 10.028512 9.754892 6.853360 8.470793 9.086501 7.850776 5.024588 2.527310 4.345551 0.000000 8.887691 6.690842 7.573315 7.226957 7.110578 10.443394 10.766937 9.943494 9.610480 4.841520 4.110185 4.616572 2.180604 2.718019 3.428866 1.103874 9.788088 11.414551 11.643513 11.138214 9.391023 10.803982 10.019226 8.847100 4.837036 5.580472 2.512474 3.752309 0.000000 9.222965 6.650643 7.210407 7.225196 7.454058 10.368340 10.895770 9.957046 9.927474 4.813264 4.345472 4.345044 2.173624 3.077910 3.077916 1.107347 9.595437 11.244553 11.839102 11.211749 9.277079 10.873327 10.504073 9.120370 5.191132 5.188967 3.184814 3.185226 1.780766 0.000000 8.875601 6.691551 7.242617 7.573260 7.090532 10.367298 10.916417 9.705888 9.882767 4.841582 4.616311 4.110464 2.180684 3.428999 2.717968 1.103879 9.738107 11.261735 11.758381 11.395061 9.000431 10.504746 10.398196 9.223111 5.581340 4.835619 3.752527 2.512229 1.787743 1.780619 0.000000 C11H15NO2S2 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 0 242.25319999999988 AuxInfo=1/0/N:16,6,7,14,15,11,12,8,9,13,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:31S3SO1O1N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s1s6;s1s7;s2;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2200522 0.1995705 0.1952864 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= 9045 NPrTT= 44335 LenC2= 7844 LenP2D= 24336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.74D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1427.56877072043 -1426.49862130687 1.070149413568 -1427.06321315209 -0.564591845223 -1427.14301025364 -0.079797101546 -1428.20736794301 -1.064357689371 -1428.21393534186 -0.006567398849 -1428.26201590096 -0.048080559101 -1428.28110119214 -0.019085291187 -1428.28503662697 -0.003935434821 -1428.28538856088 -0.000351933916 -1428.28541508379 -0.000026522904 -1428.28541833194 -0.000003248158 -1428.28546823373 -0.000049901790 -1428.28546686145 0.000001372283 -1428.28546858525 -0.000001723800 -1428.28546860846 -0.000000023208 -1428.28546882425 -0.000000215789 -1428.28546883215 -0.000000007902 -1428.28546883233 -0.000000000178 -1428.28546883232 0.000000000004 -1428.28546883230 0.000000000026 -1428.28546883231 -0.000000000017 -1428.28546883 22 1.423010647117e+03 -6.085528801466e+03 1.873817851928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747244. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.77D-15 1.04D-09 XBig12= 4.82D+02 8.97D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.77D-15 1.04D-09 XBig12= 2.33D+02 4.98D+00. 93 vectors produced by pass 2 Test12= 9.77D-15 1.04D-09 XBig12= 7.76D-01 1.50D-01. 93 vectors produced by pass 3 Test12= 9.77D-15 1.04D-09 XBig12= 5.13D-04 2.82D-03. 66 vectors produced by pass 4 Test12= 9.77D-15 1.04D-09 XBig12= 6.25D-08 3.86D-05. 9 vectors produced by pass 5 Test12= 9.77D-15 1.04D-09 XBig12= 8.35D-12 3.27D-07. 3 vectors produced by pass 6 Test12= 9.77D-15 1.04D-09 XBig12= 1.48D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.87D-15 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.536 0.538 159.920 6.351 1.799 117.292 448.553 1.626 382.698 27.677 7.723 270.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1751.800S Thu Feb 8 17:44:43 2018 -88.27118 -88.17864 -18.74118 -18.74072 -14.01583 -9.94451 -9.94293 -9.93953 -9.93059 -9.92473 -9.92323 -9.92298 -9.91723 -9.91662 -9.91660 -9.90041 -7.86254 -7.77646 -5.88202 -5.88100 -5.87972 -5.79728 -5.79526 -5.78884 -0.94371 -0.84768 -0.81813 -0.79622 -0.75503 -0.72145 -0.68978 -0.68079 -0.67403 -0.63734 -0.59191 -0.56353 -0.54690 -0.53970 -0.52254 -0.47009 -0.45294 -0.44428 -0.43074 -0.41687 -0.41158 -0.40697 -0.39421 -0.38849 -0.38154 -0.37927 -0.37245 -0.35031 -0.34704 -0.33787 -0.33397 -0.32907 -0.32649 -0.31195 -0.31132 -0.29660 -0.28626 -0.23954 -0.23502 -0.22988 -0.22540 -0.21828 -0.20896 -0.18864 -0.07709 -0.06370 -0.05000 -0.04062 -0.03806 -0.01477 0.00449 0.03308 0.03580 0.08284 0.08840 0.09118 0.09874 0.10730 0.10804 0.11818 0.12176 0.13261 0.14749 0.15144 0.15625 0.16903 0.17138 0.17466 0.17762 0.18445 0.19312 0.19669 0.20818 0.21502 0.21859 0.24155 0.25806 0.26204 0.26913 0.27377 0.27630 0.28086 0.28487 0.29538 0.30864 0.31111 0.32733 0.32959 0.33613 0.34433 0.35823 0.36346 0.36892 0.37626 0.38914 0.39351 0.40128 0.40258 0.40909 0.41352 0.42351 0.42709 0.43253 0.46116 0.47571 0.48883 0.49212 0.52440 0.53273 0.55009 0.56617 0.59890 0.60409 0.61414 0.62482 0.62819 0.64157 0.67300 0.71251 0.71910 0.72608 0.74725 0.75623 0.76004 0.79333 0.81076 0.83568 0.84766 0.86453 0.88514 0.90167 0.92376 0.93785 0.95802 0.97719 0.98663 0.99330 0.99927 1.01665 1.03361 1.04451 1.07661 1.07904 1.09458 1.11796 1.12158 1.14710 1.16445 1.19602 1.20039 1.22952 1.26341 1.31617 1.33209 1.34144 1.41793 1.44192 1.55723 5.08605 5.09848 5.13189 5.14260 5.15435 5.21286 7.35679 7.44737 22.28770 22.45605 22.51830 22.55026 22.56351 22.60436 22.61524 22.63274 22.64642 22.68860 22.77145 31.38590 41.43324 41.47091 191.59101 191.69251 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 S S O 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 0.499544 0.867520 -0.565516 -0.572830 -0.546662 -0.390992 -0.363285 -0.640682 -0.652604 -0.017232 -0.245698 -0.237237 0.452497 -0.364798 -0.365371 -0.801473 0.281387 0.237156 0.210561 0.251309 0.332258 0.272877 0.275138 0.348761 0.280000 0.277972 0.239551 0.239533 0.228429 0.241381 0.228505 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 S O O N C C C C C C C C C C C 0.499544 0.867520 -0.565516 -0.572830 -0.546662 0.127551 0.098585 -0.035548 -0.028706 -0.017232 0.034302 0.040735 0.452497 -0.125247 -0.125838 -0.103158 0.00000 -5.51692735e-01 -1.32921320e-01 7.13463337e-01 2.81536087e+02 5.38313878e-01 1.59920322e+02 6.35117346e+00 1.79900335e+00 1.17291611e+02 -15.4863 -5.0528 -0.0025 -0.0018 -0.0018 8.5250 18.0683 20.6998 31.4062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5727 20.6135 31.3095 43.0204 78.7480 89.9715 129.4762 150.0252 165.2550 167.6756 222.6347 256.1981 260.0849 285.8433 307.3144 338.9373 368.1926 388.7860 407.6611 414.3327 453.4995 467.0083 495.1647 535.9819 543.5702 560.9610 596.1212 621.9004 622.6558 710.2870 769.5460 787.0884 801.3343 828.1815 849.5152 871.1760 876.8915 881.6938 898.4423 961.4408 979.9725 980.5627 989.3351 997.2409 1015.9985 1049.3568 1058.1691 1075.3276 1089.2653 1116.3913 1124.9873 1182.6014 1198.9238 1213.1271 1217.8468 1258.8957 1279.2777 1295.1218 1318.7474 1335.8872 1381.6449 1391.7211 1398.1676 1413.7074 1437.0403 1457.1145 1465.8198 1471.0934 1473.9101 1474.5420 1596.0232 1597.8083 2979.1243 2996.1419 3009.3051 3024.4124 3036.8575 3060.5944 3061.6007 3080.9678 3090.4106 3132.8752 3132.8994 3134.5971 3140.0955 3161.9997 3165.3583 4.5210 1.0323 4.3144 5.1804 3.3083 4.7719 5.0728 5.7753 4.1390 4.3265 8.4811 2.1005 4.6122 3.7445 4.9311 4.5474 10.7723 4.8487 2.8612 7.1422 4.0566 5.8777 5.0037 4.5569 4.4166 2.7337 6.1432 11.8982 6.9751 3.2779 8.2019 6.2515 1.3584 1.3817 1.2519 1.9334 2.6010 7.6456 1.5002 1.3123 1.5201 1.8809 1.3923 5.1932 1.3332 1.5901 2.5236 1.6031 1.1402 1.2807 1.4478 1.1432 1.4055 1.3592 2.9867 1.2297 1.2124 1.2650 1.3372 1.2603 5.9982 3.0499 1.2223 1.0960 1.0893 1.0845 1.0935 1.1036 1.1085 2.1505 6.9107 6.1347 1.0388 1.0608 1.0611 1.0609 1.0595 1.1007 1.0949 1.1026 1.1000 1.0897 1.1087 1.0894 1.1100 1.0952 1.0964 0.0007 0.0003 0.0025 0.0056 0.0121 0.0228 0.0501 0.0766 0.0666 0.0717 0.2477 0.0812 0.1838 0.1803 0.2744 0.3078 0.8604 0.4318 0.2802 0.7224 0.4916 0.7553 0.7228 0.7713 0.7689 0.5068 1.2862 2.7113 1.5933 0.9744 2.8618 2.2818 0.5139 0.5584 0.5323 0.8645 1.1784 3.5019 0.7135 0.7147 0.8601 1.0655 0.8029 3.0429 0.8108 1.0316 1.6649 1.0922 0.7970 0.9404 1.0796 0.9420 1.1903 1.1785 2.6099 1.1482 1.1690 1.2501 1.3702 1.3252 6.7463 3.4805 1.4079 1.2905 1.3254 1.3567 1.3843 1.4072 1.4189 2.7549 10.3717 9.2277 5.4320 5.6106 5.6616 5.7175 5.7569 6.0749 6.0466 6.1667 6.1897 6.3017 6.4114 6.3070 6.4482 6.4517 6.4722 3.7614 1.0701 0.8590 3.8016 0.9016 0.0676 4.7499 1.8154 4.7056 0.9748 23.0202 1.6054 4.2902 1.8668 3.3046 14.2345 6.3661 2.9932 0.0163 4.7816 8.7693 76.6844 27.0206 54.9493 28.2299 5.9307 34.6227 99.7142 0.4006 0.5630 44.5704 32.7096 16.2502 35.7705 1.4784 16.0959 9.3247 70.7634 14.7786 0.6581 2.1147 6.9247 1.0849 3.5407 0.7385 24.2412 30.9293 0.4587 0.5110 8.2963 8.5768 15.3644 3.8606 3.8285 6.8277 7.2457 4.7008 2.1637 8.2655 0.5505 0.1168 9.7492 14.1239 17.0517 12.1187 10.1543 12.1776 15.7991 14.6752 21.4289 0.7340 10.3128 30.9643 36.1963 24.4436 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