Gaussian 09 GINC-KIMIK2034 CBGUSER 000049182 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.19429999999988 0 1 AuxInfo=1/0/N:15,17,13,16,10,8,9,11,12,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s2s5s7;s3s6s7;s10;s4s5s6;s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s13;s5;s6;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7320.inp" -scrdir="/scratch/" chk=000049182.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000049182 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 13 13 13 15 15 15 16 16 16 17 17 17 9 16 11 12 14 11 14 26 12 14 27 8 9 11 12 10 18 19 20 21 13 22 23 15 24 25 28 29 30 17 31 32 33 34 35 1.807 1.8086 1.2308 1.2308 1.2322 1.3869 1.3896 1.0162 1.3869 1.3898 1.0162 1.5392 1.5357 1.5254 1.5255 1.5216 1.0981 1.0984 1.096 1.0931 1.5285 1.0936 1.0932 1.5205 1.0963 1.0964 1.0946 1.0946 1.0946 1.5168 1.0946 1.0944 1.0954 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 11 11 14 12 12 14 8 8 8 9 9 11 7 7 7 10 10 18 1 1 1 7 7 20 8 8 8 13 13 22 2 2 5 3 3 6 10 10 10 15 15 24 4 4 5 13 13 13 28 28 29 1 1 1 17 17 31 16 16 16 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 14 26 26 14 27 27 9 11 12 11 12 12 10 18 19 18 19 19 7 20 21 20 21 21 13 22 23 22 23 23 5 7 7 6 7 7 15 24 25 24 25 25 5 6 6 28 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 98.6179 126.9224 116.5371 116.3215 126.9145 116.5387 116.3317 109.2927 107.0275 107.0249 109.5242 109.5185 114.3099 110.8424 110.266 110.3516 109.9497 109.2141 106.1036 110.0091 108.7125 106.3301 110.9925 112.603 108.0128 110.6728 111.8029 111.9 107.7038 106.4858 108.0312 122.3092 122.8795 114.7124 122.3005 122.8823 114.7171 111.496 109.8915 109.9838 109.1473 108.99 107.2282 122.4244 122.4067 115.1224 111.0561 111.0264 110.2364 108.3191 108.0401 108.0533 110.5629 109.334 109.3071 109.5366 109.5697 108.4968 111.5581 111.5604 109.9012 108.5369 107.559 107.5602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 16 16 16 9 9 9 14 14 26 26 11 11 26 26 14 14 27 27 12 12 27 27 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 7 18 18 18 19 19 19 8 8 8 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 1 1 1 31 31 31 32 32 32 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 9 9 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 20 21 17 31 32 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 10 18 19 10 18 19 10 18 19 1 20 21 1 20 21 1 20 21 2 5 2 5 2 5 3 6 3 6 3 6 13 22 23 13 22 23 13 22 23 15 24 25 15 24 25 15 24 25 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 -179.9997 -58.2719 57.7973 -179.9992 -59.3265 59.3045 -169.2285 14.2919 5.1649 -171.3148 179.7317 2.1591 5.3278 -172.2448 169.29 -14.2509 -5.1524 171.3067 -179.7547 -2.1817 -5.3023 172.2707 63.0435 -58.945 -175.8382 -178.4324 59.5791 -57.3141 -55.4723 -177.4608 65.646 177.3164 56.9563 -64.2766 60.3602 -59.9998 178.7672 -65.734 173.906 52.673 -87.4451 89.012 30.9285 -152.6144 154.2381 -29.3047 87.4049 -89.0311 -30.9642 152.5999 -154.2769 29.2872 178.8222 -61.1111 60.2294 -59.0045 61.0621 -177.5973 57.035 177.1017 -61.5578 -178.6222 60.2209 -57.6011 58.8874 -62.2695 179.9085 -56.7912 -177.948 64.2299 60.4672 -60.1174 -179.8238 -177.9433 61.4721 -58.2343 -61.132 178.2834 58.577 -60.7879 60.7897 -179.9976 178.6602 -59.7622 59.4505 59.7518 -178.6706 -59.4579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9139 LenP2D= 29061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.55D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00303 0.00316 0.00330 0.00406 0.00442 0.00500 0.00617 0.00896 0.01045 0.01738 0.01844 0.01865 0.02920 0.03460 0.03572 0.03605 0.03754 0.04006 0.04729 0.04850 0.04896 0.05066 0.05269 0.05372 0.05502 0.05562 0.05595 0.05615 0.05757 0.06008 0.06627 0.07989 0.08323 0.08572 0.08944 0.10876 0.11321 0.12019 0.12206 0.12539 0.13557 0.13630 0.14083 0.15883 0.15910 0.15944 0.15999 0.16003 0.16016 0.16030 0.16122 0.17422 0.20169 0.21780 0.22014 0.22120 0.22761 0.22880 0.23553 0.24420 0.24727 0.25039 0.25181 0.25818 0.28158 0.28426 0.29425 0.29498 0.30171 0.30356 0.30677 0.32118 0.33708 0.33889 0.33920 0.34065 0.34096 0.34129 0.34180 0.34212 0.34253 0.34266 0.34283 0.34291 0.34340 0.34404 0.34455 0.34551 0.36617 0.42485 0.44095 0.44962 0.45110 0.45616 0.47642 0.84433 0.89314 0.90170 RFO step: Lambda=-4.29653171D-08. 1 2 0.00063836 0.00000032 0.00000027 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D83 D84 D85 D86 D87 D88 3.59038 3.60164 2.37487 2.38082 2.37213 2.65715 2.65531 1.93761 2.65839 2.65929 1.93776 3.00393 2.91847 2.91468 2.90410 2.91856 2.09295 2.09686 2.07977 2.07826 2.92408 2.09308 2.09040 2.91701 2.09599 2.09607 2.09012 2.09039 2.08842 2.90043 2.08258 2.08547 2.08782 2.08708 2.08957 1.74828 2.22167 2.04137 2.01825 2.22129 2.04111 2.01450 1.94273 1.82929 1.88703 1.90189 1.91209 1.99004 2.02409 1.85650 1.89219 1.91274 1.90717 1.86438 1.94440 1.87368 1.87609 1.91737 1.92375 1.92768 1.93982 1.92025 1.93013 1.89863 1.91193 1.86117 2.10090 2.13846 2.04125 2.09218 2.15191 2.03647 1.96333 1.91098 1.90644 1.91240 1.91152 1.85606 2.14550 2.14186 1.99575 1.93798 1.93817 1.94340 1.87866 1.88203 1.88090 1.89986 1.87610 1.87507 1.95568 1.94292 1.91119 1.94633 1.94115 1.91678 1.88869 1.88380 1.88508 1.91865 -2.26464 -0.19062 -3.02103 -0.89916 1.15624 -3.05689 0.15991 0.01511 -3.05127 3.13044 0.00138 0.05765 -3.07141 2.97998 -0.23688 -0.03508 3.03125 -3.08886 0.04022 -0.07216 3.05693 0.94820 -1.18337 3.10033 3.00158 0.87002 -1.12948 -1.15274 2.99888 0.99939 3.09358 1.01960 -1.10848 1.08466 -0.98931 -3.11739 -1.10351 3.10570 0.97762 -1.33677 1.72786 0.74426 -2.47429 2.88632 -0.33224 1.40250 -1.66100 -0.71749 2.50219 -2.85397 0.36571 3.02996 -1.14912 0.90238 -1.15172 0.95238 3.00389 0.88568 2.98978 -1.24190 3.10357 0.97281 -1.05318 0.98676 -1.14401 3.11319 -1.04148 3.11094 1.08495 1.03719 -1.05248 3.13460 -3.11604 1.07748 -1.01863 -1.08635 3.10716 1.01106 -1.03498 1.07506 -3.12241 -3.10760 -0.99756 1.08816 1.02865 3.13869 -1.05877 -0.00002 0.00004 -0.00008 0.00000 0.00003 0.00009 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00010 -0.00009 0.00000 0.00002 0.00020 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0.00056 0.00056 0.00055 0.00064 0.00064 0.00063 -0.00039 -0.00039 -0.00032 -0.00028 -0.00028 -0.00021 -0.00028 -0.00028 -0.00021 -0.00015 -0.00023 -0.00023 -0.00031 -0.00031 -0.00039 -0.00006 -0.00025 -0.00005 -0.00024 -0.00005 -0.00023 0.00072 0.00079 0.00079 0.00074 0.00081 0.00080 0.00069 0.00075 0.00075 -0.00009 -0.00010 -0.00009 -0.00016 -0.00017 -0.00016 -0.00015 -0.00016 -0.00015 0.00004 0.00003 0.00003 0.00009 0.00008 0.00008 0.00002 0.00002 0.00002 0.00012 0.00015 0.00012 0.00015 0.00017 0.00014 0.00002 0.00004 0.00001 -0.00006 0.00012 -0.00005 0.00001 0.00003 0.00010 -0.00004 0.00002 -0.00002 0.00002 0.00001 0.00003 0.00011 -0.00005 0.00006 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00003 -0.00005 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00007 -0.00004 0.00000 0.00009 0.00002 0.00002 -0.00006 -0.00013 0.00006 0.00006 0.00004 -0.00007 0.00004 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0.00005 0.00066 0.00062 0.00045 0.00041 -0.00009 -0.00008 0.00013 0.00013 0.00077 0.00085 0.00017 0.00025 -0.00072 -0.00073 -0.00014 -0.00014 0.00051 0.00045 0.00049 0.00043 0.00037 0.00041 0.00048 0.00042 0.00046 -0.00013 -0.00017 -0.00004 0.00007 0.00004 0.00016 -0.00002 -0.00005 0.00007 -0.00040 -0.00038 -0.00052 -0.00050 -0.00047 -0.00045 -0.00001 -0.00009 -0.00002 -0.00010 -0.00009 -0.00017 0.00069 0.00075 0.00077 0.00069 0.00075 0.00077 0.00075 0.00081 0.00084 -0.00034 -0.00035 -0.00033 -0.00043 -0.00044 -0.00042 -0.00042 -0.00042 -0.00040 0.00003 0.00000 0.00002 0.00010 0.00007 0.00009 0.00002 -0.00001 0.00000 0.00010 0.00012 0.00010 0.00019 0.00022 0.00019 0.00003 0.00005 0.00003 3.59026 3.60186 2.37473 2.38082 2.37218 2.65744 2.65526 1.93762 2.65835 2.65928 1.93776 3.00399 2.91862 2.91463 2.90412 2.91853 2.09295 2.09687 2.07978 2.07829 2.92408 2.09308 2.09041 2.91704 2.09601 2.09608 2.09013 2.09040 2.08843 2.90040 2.08258 2.08546 2.08781 2.08709 2.08959 1.74840 2.22168 2.04129 2.01830 2.22131 2.04110 2.01454 1.94268 1.82913 1.88714 1.90192 1.91208 1.99011 2.02420 1.85643 1.89209 1.91278 1.90715 1.86442 1.94442 1.87370 1.87619 1.91737 1.92370 1.92761 1.93978 1.92033 1.93011 1.89866 1.91190 1.86116 2.10085 2.13867 2.04108 2.09218 2.15187 2.03651 1.96335 1.91105 1.90644 1.91236 1.91153 1.85601 2.14552 2.14182 1.99577 1.93804 1.93818 1.94338 1.87865 1.88199 1.88089 1.89972 1.87606 1.87506 1.95576 1.94296 1.91125 1.94631 1.94116 1.91680 1.88872 1.88380 1.88504 1.91837 -2.26491 -0.19092 -3.02102 -0.89916 1.15629 -3.05623 0.16054 0.01555 -3.05086 3.13036 0.00131 0.05778 -3.07127 2.98075 -0.23603 -0.03490 3.03150 -3.08958 0.03950 -0.07229 3.05679 0.94871 -1.18292 3.10081 3.00201 0.87039 -1.12907 -1.15226 2.99930 0.99984 3.09344 1.01944 -1.10852 1.08473 -0.98927 -3.11723 -1.10353 3.10565 0.97769 -1.33717 1.72748 0.74374 -2.47480 2.88584 -0.33269 1.40250 -1.66109 -0.71751 2.50209 -2.85406 0.36554 3.03065 -1.14837 0.90315 -1.15103 0.95313 3.00466 0.88644 2.99060 -1.24106 3.10323 0.97246 -1.05351 0.98632 -1.14444 3.11278 -1.04190 3.11052 1.08455 1.03722 -1.05247 3.13462 -3.11594 1.07755 -1.01854 -1.08634 3.10715 1.01106 -1.03489 1.07518 -3.12231 -3.10741 -0.99734 1.08835 1.02868 3.13875 -1.05874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.003068 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.084364e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 13 13 13 15 15 15 16 16 16 17 17 17 9 16 11 12 14 11 14 26 12 14 27 8 9 11 12 10 18 19 20 21 13 22 23 15 24 25 28 29 30 17 31 32 33 34 35 1.8999 1.9059 1.2567 1.2599 1.2553 1.4061 1.4051 1.0253 1.4068 1.4072 1.0254 1.5896 1.5444 1.5424 1.5368 1.5444 1.1075 1.1096 1.1006 1.0998 1.5474 1.1076 1.1062 1.5436 1.1091 1.1092 1.106 1.1062 1.1051 1.5348 1.1021 1.1036 1.1048 1.1044 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 11 11 14 12 12 14 8 8 8 9 9 11 7 7 7 10 10 18 1 1 1 7 7 20 8 8 8 13 13 22 2 2 5 3 3 6 10 10 10 15 15 24 4 4 5 13 13 13 28 28 29 1 1 1 17 17 31 16 16 16 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 14 26 26 14 27 27 9 11 12 11 12 12 10 18 19 18 19 19 7 20 21 20 21 21 13 22 23 22 23 23 5 7 7 6 7 7 15 24 25 24 25 25 5 6 6 28 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 100.1693 127.2921 116.9617 115.637 127.2703 116.9472 115.4222 111.3102 104.8104 108.1186 108.9705 109.5548 114.0211 115.972 106.3699 108.4143 109.5919 109.2727 106.8211 111.4061 107.3541 107.4922 109.8574 110.2228 110.448 111.1437 110.0222 110.5884 108.7838 109.5457 106.6371 120.3724 122.5249 116.9548 119.8732 123.2953 116.681 112.4905 109.4909 109.2311 109.5727 109.5223 106.3447 122.9282 122.7193 114.3483 111.038 111.0492 111.3484 107.6393 107.8324 107.7674 108.8541 107.4927 107.4334 112.0523 111.3214 109.5029 111.5163 111.2198 109.8232 108.2139 107.9341 108.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 16 16 16 9 9 9 14 14 26 26 11 11 26 26 14 14 27 27 12 12 27 27 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 7 18 18 18 19 19 19 8 8 8 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 1 1 1 31 31 31 32 32 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 9 9 9 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 20 21 17 31 32 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 10 18 19 10 18 19 10 18 19 1 20 21 1 20 21 1 20 21 2 5 2 5 2 5 3 6 3 6 3 6 13 22 23 13 22 23 13 22 23 15 24 25 15 24 25 15 24 25 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 109.9307 -129.7542 -10.9218 -173.0922 -51.5184 66.2477 -175.147 9.1624 0.8655 -174.8251 179.3611 0.0792 3.3033 -175.9786 170.7401 -13.5722 -2.0097 173.678 -176.9789 2.3046 -4.1343 175.1492 54.3277 -67.802 177.6356 171.9779 49.8482 -64.7142 -66.0473 171.823 57.2606 177.2489 58.4191 -63.5111 62.1467 -56.6832 -178.6134 -63.2265 177.9436 56.0134 -76.5913 98.9989 42.6432 -141.7666 165.3738 -19.036 80.3576 -95.1684 -41.1092 143.3648 -163.5202 20.9538 173.6041 -65.8398 51.7027 -65.9885 54.5675 172.11 50.7459 171.302 -71.1555 177.8214 55.7377 -60.3429 56.537 -65.5467 178.3727 -59.6724 178.2439 62.1633 59.4268 -60.3024 179.5996 -178.5358 61.7349 -58.3631 -62.2435 178.0273 57.9293 -59.3 61.5964 -178.9007 -178.0526 -57.1561 62.3468 58.9375 179.8339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:15,17,13,16,10,8,9,11,12,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s2s5s7;s3s6s7;s10;s4s5s6;s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s13;s5;s6;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.249463 0.000000 3.362905 4.695811 0.000000 5.717140 4.588754 4.588707 0.000000 4.086528 2.294067 4.034572 2.299053 0.000000 4.131737 4.034516 2.294004 2.299005 2.345696 0.000000 2.742700 2.424899 2.424969 4.115624 2.453400 2.453535 0.000000 4.124311 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AuxInfo=1/0/N:15,17,13,16,10,8,9,11,12,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s2s5s7;s3s6s7;s10;s4s5s6;s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s13;s5;s6;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.530866 0.000000 3.552554 4.837786 0.000000 5.596183 4.648058 4.640419 0.000000 4.061159 2.311584 4.094833 2.338316 0.000000 4.102917 4.094650 2.309067 2.337880 2.363295 0.000000 2.852509 2.458184 2.464692 4.227773 2.514396 2.506421 0.000000 4.299111 3.101109 3.204965 4.946711 3.350082 3.360816 1.589613 0.000000 1.899947 2.894518 2.907617 5.514753 3.711032 3.720877 1.544389 2.587735 0.000000 4.919342 4.501987 3.230142 6.125724 4.785948 4.216827 2.657527 1.544436 3.108255 0.000000 3.216976 1.256725 3.754617 3.654956 1.406101 2.841942 1.542381 2.481788 2.512526 3.915154 0.000000 3.239266 3.749389 1.259874 3.655083 2.843398 1.406759 1.536784 2.531399 2.517067 3.153317 2.582716 0.000000 6.428572 5.494044 4.582531 6.985542 5.773257 5.323073 4.007128 2.550224 4.578793 1.547358 5.022591 4.486055 0.000000 4.516582 3.634456 3.632387 1.255280 1.405132 1.407236 2.974328 3.795703 4.273535 4.999031 2.519059 2.521295 5.980004 0.000000 7.337855 6.881172 5.304593 8.298968 7.195672 6.465946 5.224894 3.934145 5.531454 2.569909 6.407050 5.528100 1.543615 7.298870 0.000000 1.905908 5.292825 3.335708 6.535163 5.467194 4.686313 3.907209 5.189286 2.919068 5.315507 4.757993 3.700892 6.850685 5.520554 7.430668 0.000000 2.806932 6.280499 4.462822 7.043045 6.262665 5.493969 5.166629 6.571328 4.300379 6.799089 5.771020 4.797562 8.338451 6.209478 8.925758 1.534839 0.000000 4.572879 2.709690 4.207546 5.521822 3.619385 4.229109 2.178511 1.107544 2.847897 2.181533 2.565338 3.463811 2.840156 4.394472 4.248691 5.708391 7.090110 0.000000 5.059102 3.488650 3.514284 4.387432 3.144056 3.108846 2.207364 1.109611 3.530204 2.178945 2.727666 2.724952 2.713299 3.392013 4.183883 5.954864 7.251089 1.780214 0.000000 2.463424 2.610938 3.957440 6.156984 4.089674 4.587925 2.179702 2.808673 1.100569 3.385322 2.719378 3.475958 4.673240 4.924486 5.651415 3.704185 5.027789 2.626640 3.823558 0.000000 2.464832 3.945225 2.631071 6.161003 4.586260 4.101065 2.183771 2.855875 1.099769 2.792796 3.476685 2.727571 4.294365 4.929422 4.978478 2.710140 4.231030 3.284438 3.838621 1.807331 0.000000 4.659153 4.632984 3.599126 6.880406 5.329551 4.896054 2.961630 2.187117 2.832297 1.107612 4.246023 3.654343 2.173671 5.686775 2.776122 4.970726 6.500902 2.485945 3.094956 2.929791 2.322181 0.000000 4.933931 5.086045 2.507404 5.957609 4.969163 3.853430 2.862688 2.193284 3.343458 1.106189 4.282672 2.787416 2.182494 4.885939 2.812295 4.995038 6.420608 3.100609 2.599473 3.916184 2.834860 1.775401 0.000000 6.689519 5.293059 5.357016 7.354323 5.906764 5.888363 4.292916 2.756014 4.799144 2.183989 5.063620 5.078300 1.109149 6.341070 2.181760 7.340372 8.841188 2.594055 2.968566 4.643127 4.673921 2.540979 3.097031 0.000000 6.896516 5.730696 4.696210 6.538363 5.624878 5.080929 4.248731 2.789035 5.129026 2.180655 5.130309 4.512068 1.109190 5.671089 2.181139 7.356734 8.783852 3.219822 2.490744 5.334625 4.948444 3.089002 2.524886 1.775652 0.000000 4.726836 2.512237 5.113436 2.535054 1.025341 3.280616 3.439992 4.161204 4.523550 5.659047 2.082257 3.865962 6.542059 2.066989 8.014519 6.268378 6.953973 4.236510 3.894941 4.744674 5.474553 6.185512 5.927173 6.556370 6.358435 0.000000 4.783294 5.114795 2.505571 2.530289 3.278454 1.025417 3.431825 4.183101 4.537284 4.816552 3.864664 2.082752 5.851361 2.066570 6.859337 5.044844 5.705042 5.131091 3.854315 5.480055 4.759502 5.534333 4.253730 6.537482 5.517035 4.106132 0.000000 7.388693 7.320252 4.941252 8.226702 7.368455 6.284662 5.377389 4.272670 5.706030 2.832356 6.684698 5.375255 2.198157 7.272669 1.106046 7.240744 8.677780 4.822520 4.460872 6.019825 5.036511 3.128179 2.623548 3.108256 2.548656 8.255603 6.524958 0.000000 7.201531 6.984597 5.582488 8.895584 7.590382 6.961485 5.417465 4.254443 5.416065 2.839466 6.637263 5.866436 2.198406 7.812741 1.106189 7.231779 8.743894 4.429547 4.747747 5.418728 4.772781 2.591632 3.186102 2.546320 3.107958 8.412746 7.416695 1.785634 0.000000 8.379540 7.646473 6.311299 8.992065 7.950431 7.306613 6.150134 4.746441 6.544007 3.533719 7.222106 6.475405 2.201393 8.059064 1.105144 8.529878 10.025425 4.951475 4.841877 6.595968 6.048447 3.796809 3.823583 2.528627 2.525131 8.710440 7.679495 1.786987 1.786364 0.000000 2.471785 5.430833 2.417425 6.080049 5.261104 4.045645 3.614976 4.793011 2.962117 4.793716 4.676668 3.049193 6.301893 5.086667 6.836497 1.102056 2.200091 5.494806 5.451322 3.938540 2.574614 4.606922 4.283970 6.926186 6.713137 6.158786 4.269206 6.525823 6.753615 7.930284 0.000000 2.471977 5.708564 3.903644 7.465511 6.213360 5.515895 4.355814 5.431179 3.103997 5.335642 5.318334 4.367597 6.817265 6.382901 7.233613 1.103581 2.192114 5.852964 6.321460 3.685154 2.648340 4.780443 5.089457 7.263068 7.464215 7.020407 5.917402 7.083818 6.878463 8.332735 1.801248 0.000000 2.991587 6.425373 5.365674 7.657221 6.688615 6.262145 5.687777 7.111780 4.665805 7.418444 6.118007 5.560369 8.958261 6.819027 9.578030 2.195505 1.104826 7.487370 7.855716 5.194955 4.713728 7.022874 7.169400 9.355694 9.469525 7.277094 6.575396 9.422725 9.315438 10.674704 3.120697 2.550422 0.000000 3.008576 6.204688 4.411913 6.341589 5.842723 5.036658 5.160440 6.652267 4.585472 7.046995 5.593931 4.613912 8.580769 5.650790 9.284891 2.191484 1.104435 7.227108 7.191281 5.390808 4.678298 6.911299 6.627664 9.106674 8.899688 6.479951 5.160936 9.011613 9.224589 10.367301 2.545070 3.112859 1.789751 0.000000 3.803454 7.282105 4.869335 7.804349 7.185090 6.151421 5.954451 7.264426 5.089296 7.300358 6.711007 5.434163 8.807096 7.005369 9.234347 2.174740 1.105753 7.855688 7.939693 5.852910 4.817829 6.976620 6.804746 9.393338 9.262298 7.925413 6.224555 8.880952 9.026303 10.336417 2.556990 2.536171 1.787648 1.788159 0.000000 0.4178743 0.3107224 0.2364942 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9153 LenP2D= 29050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.93D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.65631260432 -1161.78788477230 -0.131572167978 -1161.97387461914 -0.185989846842 -1160.88397736458 1.089897254556 -1162.11260567472 -1.228628310137 -1162.17873041128 -0.066124736557 -1162.19294145024 -0.014211038962 -1162.19351048174 -0.000569031502 -1162.19352828254 -0.000017800793 -1162.19364823367 -0.000119951136 -1162.19364693660 0.000001297075 -1162.19364879916 -0.000001862562 -1162.19364881316 -0.000000014000 -1162.19364883707 -0.000000023913 -1162.19364884001 -0.000000002940 -1162.19364884013 -0.000000000122 -1162.19364884019 -0.000000000055 -1162.19364884 17 1.158715630633e+03 -5.583095777005e+03 1.835542398059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.85979551e-01 -1.03738440e+00 -3.43470002e-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 34 35 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014747929 0.035925239 0.013217491 0.015105031 0.000110645 -0.032100882 0.000551142 -0.018387442 0.030649506 -0.013771115 0.032802709 0.007334745 0.000533281 0.004820076 -0.006517967 -0.004211685 -0.001417516 0.007489935 0.015761481 -0.005486392 -0.000854178 -0.008496042 -0.003265622 0.001348164 -0.009397853 -0.010030161 -0.006172931 -0.017114936 -0.005789615 -0.006778420 -0.008338458 -0.009160814 0.020638501 0.007106778 0.009175167 -0.023412692 0.000520190 -0.001565606 -0.001211236 0.005908634 -0.011162009 -0.002881611 -0.004721260 -0.003317964 -0.000776841 0.010629072 -0.017297787 -0.002001697 0.006241070 0.000523744 0.001735177 0.004542525 -0.001071091 -0.004616514 -0.004582424 0.005071488 0.000462805 -0.002521284 0.001671230 -0.006988936 -0.007544688 -0.001385622 0.003935603 0.005821498 -0.003613689 0.001820968 0.002786502 0.001905974 0.006805141 0.000356457 -0.001228638 -0.008308141 -0.004771000 0.006451483 -0.001835876 -0.000134411 0.007361781 -0.003346855 -0.002719243 0.004191579 0.006524090 -0.001196927 0.001108884 0.007083393 0.004250848 -0.005909571 0.001378797 -0.006256392 -0.004404377 -0.000838352 -0.003941202 -0.006067560 0.003297550 -0.001366064 -0.002635753 -0.007284328 0.002114181 0.004982878 -0.002661670 0.000066231 0.002549660 0.005485676 0.004042135 -0.005455306 -0.000618416 0.035925239 0.009553706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.21783331995 -1162.21784790053 -0.000014580584 -1162.21784777797 0.000000122558 -1162.21784794645 -0.000000168472 -1162.21784795885 -0.000000012408 -1162.21784795986 -0.000000001009 -1162.21784796000 -0.000000000134 -1162.21784796003 -0.000000000029 -1162.21784796 8 1.157495375534e+03 -5.543418855310e+03 1.816445043056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.076302 -18.780005 -18.779278 -18.777222 -14.076695 -14.075985 -10.075643 -10.047205 -10.044737 -9.967277 -9.937169 -9.929053 -9.922983 -9.904301 -9.902591 -9.893931 -9.888685 -7.676939 -5.700344 -5.695609 -5.685927 -1.017487 -0.990736 -0.988361 -0.902888 -0.866551 -0.783207 -0.731237 -0.716480 -0.671852 -0.657504 -0.635099 -0.617303 -0.597496 -0.582640 -0.541417 -0.536792 -0.526083 -0.516332 -0.472017 -0.457722 -0.434208 -0.418284 -0.414318 -0.407946 -0.404433 -0.399967 -0.396514 -0.390480 -0.382537 -0.375393 -0.366083 -0.358802 -0.349876 -0.340170 -0.335248 -0.321106 -0.314943 -0.307607 -0.303675 -0.295510 -0.291243 -0.273645 -0.271608 -0.268699 -0.267596 -0.251495 -0.229937 -0.192377 -0.101037 -0.066668 -0.011585 0.001164 0.015688 0.039402 0.060239 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1.376430 1.401027 1.522666 1.615245 1.710097 1.763007 5.166829 5.184256 5.292017 7.435865 22.312440 22.403321 22.467924 22.517022 22.537508 22.577898 22.610492 22.629635 22.654702 22.655383 22.673245 31.427263 31.456270 41.500656 41.534332 41.561551 191.676995 121.096285 29.116577 29.117460 29.116738 22.043034 22.043082 15.959099 15.956630 15.956005 15.956369 15.956612 15.957063 15.958066 15.957538 15.958710 15.957487 15.957589 18.393264 17.453312 17.460807 17.473386 2.289346 2.552351 2.589667 2.351875 2.215125 1.510219 1.502362 1.495961 1.488848 1.696586 1.763339 1.874183 1.629047 1.450913 1.387420 1.497342 1.502678 1.522751 1.596439 1.271260 1.001236 1.381218 1.902679 1.628452 1.296845 1.667064 1.577472 2.173086 1.183968 1.265530 1.324357 1.572053 1.524592 1.283900 1.316194 1.171385 1.085275 1.469851 1.284850 1.421398 1.132774 2.081469 1.929604 2.145716 2.327721 2.247799 2.468371 1.850003 2.242189 2.226727 2.318135 1.895337 2.130772 1.427978 1.457357 1.366966 1.158954 1.117060 1.263077 1.143557 1.544834 1.760927 1.771424 1.483898 1.309815 1.538928 1.714329 1.572299 1.378988 1.490555 1.187874 1.140562 1.134030 1.110437 1.090366 1.469564 1.183182 1.309505 1.380842 1.542160 1.474424 1.415228 1.680125 1.771065 1.437832 1.248280 1.298233 1.483484 1.629195 1.686889 1.603703 1.781193 1.593528 1.457355 1.492499 1.721885 1.591389 1.479157 1.714562 1.897453 1.691511 2.357092 2.458496 2.273858 2.302168 2.514238 2.061775 3.004142 2.682942 2.569791 2.709431 2.368282 2.804238 2.462388 2.191400 2.203016 2.210362 2.230784 2.041464 2.351971 2.133989 2.222095 2.369443 2.441179 2.438410 2.668767 2.451787 2.574855 2.662341 2.539099 2.725574 2.827875 2.712789 2.804550 2.586585 2.848316 2.831710 2.732066 2.694751 2.740889 2.707440 3.117143 2.900666 3.076195 2.872755 3.068393 2.958641 3.051177 2.592524 2.833810 2.764553 2.601055 2.668789 2.693703 2.702198 2.764431 2.748384 2.704193 2.730338 2.707244 2.625583 2.819514 2.827641 2.812043 2.832981 2.862456 3.156649 3.778056 3.454483 5.065120 5.173710 5.299963 13.885825 13.841823 13.874318 29.730173 57.398714 57.404619 57.398229 57.407639 57.414140 57.404593 57.404289 57.381772 57.390597 57.383397 57.377801 80.073730 80.076064 105.846464 105.841781 105.840185 495.210537 1.157495375534D+03 PT9721.600S 2017-05-12T15:00:57.000+02:00 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 34 35 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.242773 -0.173110 -0.180420 -0.209532 -0.355871 -0.359320 0.104175 -0.485746 -0.854510 -0.361757 0.154172 0.175529 -0.382206 0.143887 -0.701226 -0.605967 -0.671716 0.259854 0.234232 0.292032 0.304624 0.215306 0.233284 0.203013 0.201674 0.366841 0.365078 0.215552 0.212817 0.222419 0.252299 0.254411 0.233364 0.232329 0.221714 0.00000 -14.07598 -10.07564 -10.04720 -10.04474 -9.96728 -9.93717 -9.92905 -9.92298 -9.90430 -9.90259 -9.89393 -9.88868 -7.67694 -5.70034 -5.69561 -5.68593 -1.01749 -0.99074 -0.98836 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 0.74106 1.22733 0.97803 1.00823 1.07090 0.88287 1.79154 1.80179 1.80133 0.21242 0.21086 0.21079 0.60574 0.73627 0.73240 0.44906 0.71270 0.67153 1.13254 0.85912 0.97715 0.85997 1.00804 1.32162 1.04169 0.35882 0.44352 0.20332 1.13252 0.85913 0.97272 0.87252 1.01170 1.15729 1.20632 0.36132 0.32574 0.33598 1.13254 0.85915 0.97842 0.85013 1.03862 1.07518 1.25991 0.37530 0.25213 0.39890 1.15918 0.83105 0.83293 0.71623 1.15267 0.99965 0.97429 0.46511 0.14493 0.08747 1.15918 0.83104 0.83207 0.72396 1.15147 0.97268 1.00099 0.46251 0.02687 0.21249 1.17435 0.81384 0.72617 0.55158 0.87939 0.87215 0.84521 0.03074 0.02538 -0.05569 1.17434 0.81406 0.72347 0.67298 0.82089 0.88887 0.93108 0.06666 0.11859 0.22708 1.17432 0.81417 0.70920 0.86726 0.78613 0.89574 0.96101 0.11700 0.17973 0.29622 1.17428 0.81421 0.72257 0.63111 0.87685 0.86033 0.92634 0.08730 0.08699 0.19125 1.17457 0.81388 0.79131 0.26379 0.71908 0.87683 0.87146 0.15004 0.11978 0.04682 1.17458 0.81393 0.79117 0.28159 0.71824 0.82562 0.91858 0.13911 0.01499 0.12487 1.17430 0.81427 0.72322 0.61712 0.86003 0.87688 0.91346 0.10578 0.09395 0.17838 1.17446 0.81444 0.79662 0.12817 0.77917 0.86886 0.85492 0.14842 0.09076 0.18870 1.17426 0.81436 0.72454 0.68764 0.91764 0.87068 0.91325 0.22587 0.14901 0.21976 1.17436 0.81424 0.72050 0.76608 0.89868 0.87258 0.85615 0.11983 0.18887 0.19132 1.17423 0.81440 0.72393 0.68239 0.86642 0.92297 0.91998 0.12496 0.21378 0.20729 0.50987 0.23694 0.51213 0.27311 0.50679 0.20072 0.50827 0.19815 0.51464 0.28231 0.51151 0.24869 0.51388 0.28744 0.51391 0.28783 0.48007 0.15183 0.48052 0.15490 0.51053 0.27414 0.51065 0.27746 0.51104 0.26876 0.50801 0.19926 0.51195 0.23609 0.50866 0.26285 0.50853 0.26238 0.50828 0.26960 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.155145 -0.205779 -0.235239 -0.220300 -0.363514 -0.373264 0.136882 -0.438016 -0.800789 -0.371234 0.172443 0.197304 -0.357398 0.155457 -0.697012 -0.602617 -0.650349 0.253189 0.214762 0.292493 0.293575 0.203054 0.239805 0.198672 0.198260 0.368095 0.364578 0.215326 0.211889 0.220198 0.292736 0.251957 0.228483 0.229090 0.222117 0.00000 -5.97707695e-01 -9.23233807e-01 3.77211263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5192 -2.3466 0.9588 2.9553 -105.3185 -115.4095 -118.9045 -0.6823 6.2819 -0.4060 7.8923 -2.1987 -5.6937 -0.6823 6.2819 -0.4060 -76.9177 14.2468 81.4700 -17.9071 5.0089 32.5506 -37.9690 18.7256 -22.3699 0.4086 -3404.9238 -2721.6248 -1034.8220 -259.2852 -6.4686 -212.5327 -186.6657 -52.6809 26.6733 -979.4772 -761.1942 -592.5936 -26.3913 -1.3429 -71.9666 0 -1162.217848 6.336E-9 2.741E-5 5.8677566,-1.6346551,-4.2331015,-0.5072946,4.6704488,-0.3018385 C01 [X(C11H18N2O3S1)] -0.5977077 -0.9232338 0.3772113 @ -0.000028144 0.000016261 -0.000019689 0.000013408 0.000022383 0.000083704 -0.000007128 -0.000005863 -0.000000302 -0.000008235 0.000025540 0.000022204 0.000004912 0.000075710 0.000082373 0.000012821 -0.000004268 -0.000000612 0.000008445 0.000061051 0.000030779 -0.000027858 -0.000027065 -0.000015866 0.000053356 -0.000005844 -0.000013661 0.000009197 0.000012197 -0.000014903 -0.000011653 -0.000111131 -0.000152381 -0.000006311 0.000005702 0.000016214 0.000009840 0.000011549 -0.000008379 0.000016448 -0.000032957 -0.000033186 -0.000002443 0.000004145 -0.000009971 0.000019541 -0.000037850 0.000045497 -0.000012761 -0.000003675 -0.000016277 0.000009730 0.000007721 0.000000889 0.000008537 0.000011421 0.000007046 -0.000003548 -0.000005792 -0.000000102 -0.000009775 -0.000008587 -0.000001649 -0.000003153 0.000000321 0.000000493 -0.000006977 0.000004893 0.000003678 -0.000010255 0.000008247 -0.000011190 -0.000005353 0.000009676 -0.000003989 0.000003807 0.000000313 -0.000003934 0.000006859 -0.000004945 0.000007316 -0.000008712 -0.000000738 -0.000004087 -0.000004787 0.000002179 -0.000009227 -0.000008680 0.000006128 -0.000008897 -0.000007444 -0.000001571 -0.000002304 -0.000003426 -0.000005928 -0.000000964 -0.000001437 -0.000010683 0.000006758 0.000001067 -0.000007298 0.000012325 0.000000114 -0.000011245 0.000012295 240.19429999999988 AuxInfo=1/0/N:15,17,13,16,10,8,9,11,12,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s2s5s7;s3s6s7;s10;s4s5s6;s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s13;s5;s6;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000049182 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:15,17,13,16,10,8,9,11,12,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s2s5s7;s3s6s7;s10;s4s5s6;s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s13;s5;s6;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8896.inp" -scrdir="/scratch/" chk=000049182-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 000049182 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000254 0.000068 0.103198 0.029046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538050e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.2606268106 214 492 214 69 69 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:15,17,13,16,10,8,9,11,12,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s2s5s7;s3s6s7;s10;s4s5s6;s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s13;s5;s6;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.530865 0.000000 3.552554 4.837785 0.000000 5.596182 4.648058 4.640418 0.000000 4.061160 2.311583 4.094833 2.338316 0.000000 4.102918 4.094650 2.309067 2.337880 2.363296 0.000000 2.852509 2.458183 2.464693 4.227772 2.514396 2.506422 0.000000 4.299112 3.101109 3.204965 4.946711 3.350083 3.360817 1.589614 0.000000 1.899948 2.894517 2.907617 5.514752 3.711032 3.720877 1.544389 2.587735 0.000000 4.919342 4.501987 3.230142 6.125723 4.785948 4.216826 2.657527 1.544436 3.108255 0.000000 3.216975 1.256725 3.754616 3.654956 1.406101 2.841943 1.542380 2.481788 2.512526 3.915154 0.000000 3.239266 3.749389 1.259873 3.655082 2.843398 1.406759 1.536785 2.531399 2.517067 3.153317 2.582716 0.000000 6.428572 5.494044 4.582531 6.985541 5.773256 5.323073 4.007128 2.550223 4.578793 1.547358 5.022591 4.486055 0.000000 4.516582 3.634456 3.632386 1.255280 1.405132 1.407236 2.974328 3.795704 4.273534 4.999030 2.519059 2.521295 5.980004 0.000000 7.337855 6.881172 5.304594 8.298967 7.195672 6.465946 5.224895 3.934145 5.531454 2.569909 6.407049 5.528100 1.543615 7.298870 0.000000 1.905908 5.292824 3.335707 6.535162 5.467194 4.686312 3.907209 5.189285 2.919068 5.315506 4.757992 3.700891 6.850684 5.520553 7.430668 0.000000 2.806932 6.280498 4.462821 7.043044 6.262665 5.493969 5.166628 6.571328 4.300379 6.799089 5.771019 4.797561 8.338450 6.209478 8.925758 1.534840 0.000000 4.572880 2.709691 4.207546 5.521822 3.619385 4.229109 2.178511 1.107544 2.847897 2.181532 2.565339 3.463811 2.840156 4.394472 4.248691 5.708390 7.090110 0.000000 5.059103 3.488650 3.514285 4.387431 3.144056 3.108846 2.207364 1.109611 3.530204 2.178945 2.727666 2.724952 2.713299 3.392013 4.183884 5.954864 7.251089 1.780214 0.000000 2.463425 2.610938 3.957439 6.156983 4.089674 4.587925 2.179702 2.808673 1.100569 3.385322 2.719378 3.475959 4.673240 4.924486 5.651415 3.704185 5.027789 2.626640 3.823558 0.000000 2.464833 3.945224 2.631071 6.161003 4.586261 4.101065 2.183771 2.855875 1.099769 2.792796 3.476685 2.727572 4.294364 4.929422 4.978478 2.710140 4.231030 3.284438 3.838621 1.807331 0.000000 4.659154 4.632984 3.599126 6.880406 5.329551 4.896054 2.961631 2.187117 2.832298 1.107613 4.246024 3.654343 2.173671 5.686775 2.776122 4.970726 6.500902 2.485945 3.094957 2.929791 2.322181 0.000000 4.933931 5.086045 2.507405 5.957609 4.969163 3.853429 2.862689 2.193284 3.343459 1.106189 4.282672 2.787416 2.182494 4.885938 2.812295 4.995038 6.420607 3.100608 2.599473 3.916184 2.834860 1.775401 0.000000 6.689519 5.293059 5.357016 7.354322 5.906763 5.888362 4.292916 2.756013 4.799144 2.183989 5.063619 5.078300 1.109150 6.341070 2.181760 7.340372 8.841187 2.594055 2.968567 4.643126 4.673921 2.540979 3.097032 0.000000 6.896516 5.730696 4.696210 6.538362 5.624878 5.080928 4.248731 2.789034 5.129025 2.180654 5.130309 4.512067 1.109190 5.671089 2.181140 7.356733 8.783851 3.219821 2.490743 5.334624 4.948444 3.089001 2.524885 1.775652 0.000000 4.726836 2.512237 5.113436 2.535054 1.025340 3.280616 3.439992 4.161205 4.523550 5.659047 2.082257 3.865962 6.542059 2.066989 8.014519 6.268377 6.953973 4.236510 3.894941 4.744674 5.474554 6.185512 5.927173 6.556370 6.358434 0.000000 4.783294 5.114794 2.505571 2.530288 3.278454 1.025417 3.431825 4.183101 4.537284 4.816551 3.864663 2.082752 5.851361 2.066570 6.859337 5.044844 5.705042 5.131091 3.854315 5.480055 4.759502 5.534334 4.253730 6.537482 5.517034 4.106131 0.000000 7.388694 7.320252 4.941253 8.226702 7.368455 6.284662 5.377390 4.272670 5.706031 2.832357 6.684699 5.375256 2.198157 7.272669 1.106046 7.240744 8.677781 4.822520 4.460872 6.019825 5.036512 3.128179 2.623549 3.108256 2.548657 8.255603 6.524959 0.000000 7.201532 6.984596 5.582488 8.895584 7.590382 6.961485 5.417465 4.254442 5.416065 2.839467 6.637263 5.866437 2.198406 7.812741 1.106189 7.231779 8.743893 4.429547 4.747747 5.418727 4.772781 2.591632 3.186102 2.546320 3.107959 8.412746 7.416695 1.785634 0.000000 8.379541 7.646473 6.311300 8.992065 7.950431 7.306613 6.150134 4.746441 6.544007 3.533719 7.222106 6.475405 2.201393 8.059064 1.105144 8.529877 10.025424 4.951474 4.841877 6.595967 6.048447 3.796809 3.823583 2.528627 2.525132 8.710441 7.679495 1.786987 1.786363 0.000000 2.471785 5.430833 2.417425 6.080048 5.261105 4.045645 3.614976 4.793011 2.962117 4.793716 4.676667 3.049194 6.301893 5.086667 6.836498 1.102056 2.200090 5.494807 5.451323 3.938540 2.574615 4.606923 4.283970 6.926186 6.713137 6.158786 4.269206 6.525824 6.753615 7.930284 0.000000 2.471978 5.708564 3.903644 7.465511 6.213360 5.515896 4.355814 5.431179 3.103997 5.335642 5.318334 4.367597 6.817264 6.382901 7.233613 1.103582 2.192115 5.852964 6.321460 3.685154 2.648340 4.780443 5.089457 7.263068 7.464215 7.020407 5.917402 7.083818 6.878463 8.332735 1.801248 0.000000 2.991587 6.425372 5.365673 7.657220 6.688616 6.262145 5.687776 7.111780 4.665805 7.418444 6.118006 5.560369 8.958261 6.819026 9.578030 2.195505 1.104826 7.487370 7.855716 5.194955 4.713728 7.022874 7.169400 9.355693 9.469524 7.277094 6.575396 9.422725 9.315438 10.674704 3.120697 2.550422 0.000000 3.008576 6.204688 4.411913 6.341588 5.842723 5.036658 5.160440 6.652267 4.585472 7.046995 5.593931 4.613912 8.580769 5.650790 9.284891 2.191485 1.104435 7.227108 7.191281 5.390809 4.678299 6.911300 6.627664 9.106674 8.899687 6.479951 5.160936 9.011614 9.224589 10.367301 2.545070 3.112860 1.789751 0.000000 3.803455 7.282104 4.869334 7.804349 7.185091 6.151421 5.954452 7.264426 5.089296 7.300358 6.711006 5.434163 8.807096 7.005369 9.234348 2.174741 1.105754 7.855688 7.939693 5.852910 4.817830 6.976620 6.804746 9.393338 9.262298 7.925413 6.224555 8.880953 9.026303 10.336417 2.556990 2.536172 1.787648 1.788159 0.000000 C11H18N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:15,17,13,16,10,8,9,11,12,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s2s5s7;s3s6s7;s10;s4s5s6;s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s13;s5;s6;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4178743 0.3107224 0.2364942 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= 10153 NPrTT= 50496 LenC2= 9153 LenP2D= 29050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.93D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.68928350141 -1161.21894736277 0.470336138631 -1161.95287297917 -0.733925616392 -1162.20136470834 -0.248491729171 -1162.21299755874 -0.011632850405 -1162.21747288400 -0.004475325261 -1162.21758584260 -0.000112958593 -1162.21762090408 -0.000035061482 -1162.21763106440 -0.000010160324 -1162.21783834398 -0.000207279580 -1162.21783836207 -0.000000018086 -1162.21783883756 -0.000000475490 -1162.21783887738 -0.000000039823 -1162.21783895081 -0.000000073434 -1162.21783895280 -0.000000001984 -1162.21783895288 -0.000000000085 -1162.21783895296 -0.000000000073 -1162.21783895295 0.000000000010 -1162.21783895 18 1.157495307293e+03 -5.543418881204e+03 1.816445108148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605937. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 2.61D+02 5.94D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.12D+02 2.14D+00. 105 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 3.68D-01 9.59D-02. 105 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 2.34D-04 1.09D-03. 64 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 2.41D-08 1.33D-05. 6 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 2.54D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 8.79D-16 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 493 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.880 -2.509 172.405 5.954 1.527 143.955 235.488 -17.289 314.559 11.386 2.332 293.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2476S 2017-05-12T15:11:32.000+02:00 -88.07634 -18.78000 -18.77927 -18.77721 -14.07668 -14.07598 -10.07563 -10.04719 -10.04473 -9.96726 -9.93717 -9.92904 -9.92300 -9.90430 -9.90259 -9.89394 -9.88868 -7.67698 -5.70038 -5.69565 -5.68597 -1.01748 -0.99073 -0.98835 -0.90288 -0.86654 -0.78320 -0.73124 -0.71648 -0.67185 -0.65750 -0.63509 -0.61729 -0.59750 -0.58264 -0.54141 -0.53679 -0.52608 -0.51633 -0.47201 -0.45772 -0.43420 -0.41828 -0.41432 -0.40794 -0.40443 -0.39996 -0.39651 -0.39047 -0.38254 -0.37539 -0.36608 -0.35880 -0.34987 -0.34017 -0.33525 -0.32110 -0.31495 -0.30761 -0.30367 -0.29551 -0.29124 -0.27363 -0.27161 -0.26870 -0.26759 -0.25149 -0.22993 -0.19242 -0.10103 -0.06665 -0.01159 0.00115 0.01568 0.03940 0.06025 0.07300 0.07900 0.08870 0.09738 0.10521 0.10892 0.11371 0.12240 0.13249 0.13323 0.14176 0.14465 0.14871 0.15325 0.15899 0.16999 0.17161 0.17335 0.17614 0.17809 0.17988 0.18537 0.19266 0.19923 0.20635 0.22038 0.22487 0.23211 0.23715 0.25729 0.25956 0.26392 0.27214 0.27650 0.28261 0.28513 0.28848 0.29411 0.30172 0.30528 0.31353 0.32548 0.33561 0.34796 0.36306 0.37536 0.38108 0.38555 0.40260 0.40854 0.42029 0.42452 0.43127 0.44439 0.45492 0.47400 0.47882 0.48162 0.49259 0.50581 0.50964 0.53279 0.53824 0.55584 0.57511 0.61468 0.62329 0.63732 0.64957 0.66102 0.68856 0.70325 0.72132 0.74902 0.76069 0.77870 0.80142 0.80710 0.80857 0.83758 0.84925 0.85359 0.86261 0.87189 0.88026 0.88866 0.90817 0.92080 0.94722 0.95586 0.97906 0.98605 1.02867 1.03682 1.04845 1.06346 1.07361 1.08031 1.08692 1.09852 1.11685 1.13040 1.14457 1.16013 1.18596 1.19363 1.21322 1.23265 1.26379 1.28288 1.32256 1.37644 1.40105 1.52267 1.61526 1.71006 1.76301 5.16681 5.18422 5.29198 7.43583 22.31245 22.40333 22.46793 22.51700 22.53751 22.57790 22.61050 22.62962 22.65471 22.65539 22.67325 31.42727 31.45628 41.50066 41.53434 41.56156 191.67695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.155254 -0.205782 -0.235279 -0.220331 -0.363333 -0.373247 0.136858 -0.437747 -0.800666 -0.371350 0.172145 0.197281 -0.357476 0.155477 -0.696931 -0.602638 -0.650319 0.253136 0.214686 0.292477 0.293543 0.203055 0.239790 0.198681 0.198277 0.368092 0.364560 0.215308 0.211871 0.220187 0.292776 0.251967 0.228473 0.229087 0.222116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N N C C C C C C C C C C C 0.155254 -0.205782 -0.235279 -0.220331 0.004759 -0.008686 0.136858 0.030076 -0.214646 0.071495 0.172145 0.197281 0.039482 0.155477 -0.049565 -0.057895 0.029358 0.00000 8.81014477e-01 -6.27577183e-01 -4.26695704e-01 1.64879850e+02 -2.50916952e+00 1.72404786e+02 5.95418143e+00 1.52674088e+00 1.43954667e+02 -9.3613 -0.0018 -0.0012 0.0015 4.6350 8.9439 27.4464 37.9570 43.0242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4106 37.9263 43.0239 51.3697 63.8908 80.8614 94.1338 124.2248 132.8652 149.7956 154.0766 164.2153 205.3506 218.3880 228.9387 237.6410 240.8293 282.2696 347.6428 358.0954 361.3438 404.4752 434.2048 470.1588 487.9082 590.4826 612.9415 626.7348 647.9799 673.0843 689.6771 725.3282 733.4322 750.8878 756.4964 780.9666 789.5422 794.6936 821.1848 896.8906 912.2215 961.0251 991.9442 994.0073 1008.2514 1038.4282 1040.7339 1058.3009 1073.8860 1076.8195 1113.5867 1161.1505 1186.0896 1213.9175 1241.7526 1250.7887 1255.6866 1270.3622 1284.4756 1291.9691 1299.1633 1324.8575 1334.4120 1353.5058 1365.6854 1376.4006 1378.4481 1392.0612 1395.9531 1419.1846 1460.6554 1469.0959 1469.6076 1470.3386 1477.1107 1479.0486 1482.7540 1489.8502 1613.6419 1651.0142 1678.1759 2965.9554 2969.8468 2976.0735 2985.8415 2988.0519 3010.2675 3021.6872 3028.6540 3054.3886 3058.9640 3073.7592 3076.4674 3078.1405 3081.9027 3108.5027 3136.2965 3519.6026 3521.8683 6.6548 3.4762 3.0517 1.8831 3.1139 3.9785 2.7487 5.0889 3.2025 5.9655 4.2263 10.8968 4.1011 1.5781 3.1237 1.2738 1.5245 2.6093 3.5088 11.9402 7.6160 3.2559 6.2237 5.5821 8.4677 9.5440 3.8681 4.3664 2.6410 2.8800 4.1111 2.1424 1.8619 2.0837 2.2832 1.4211 1.7032 1.1689 1.9198 1.7622 1.3434 6.3908 3.0141 1.8204 2.0160 1.2386 3.3121 2.1680 2.5009 2.2901 2.1488 2.6108 2.2370 1.5498 1.2374 1.4007 1.2985 1.4237 1.2670 1.1584 1.5753 1.7542 1.5879 1.5299 8.2010 1.6764 1.9039 1.2135 1.2059 1.0937 1.0840 1.0687 1.0498 1.0706 1.0448 1.0624 1.0485 1.0888 6.8109 8.6850 5.4917 1.0590 1.0597 1.0366 1.0354 1.0602 1.0990 1.0582 1.1010 1.0713 1.0887 1.1009 1.0995 1.1011 1.0994 1.1067 1.1079 1.0760 1.0778 0.0029 0.0029 0.0033 0.0029 0.0075 0.0153 0.0144 0.0463 0.0333 0.0789 0.0591 0.1731 0.1019 0.0443 0.0965 0.0424 0.0521 0.1225 0.2498 0.9021 0.5859 0.3138 0.6913 0.7270 1.1877 1.9606 0.8562 1.0105 0.6533 0.7687 1.1521 0.6641 0.5901 0.6922 0.7699 0.5107 0.6255 0.4349 0.7628 0.8352 0.6586 3.4776 1.7473 1.0598 1.2075 0.7869 2.1137 1.4306 1.6993 1.5646 1.5699 2.0739 1.8541 1.3455 1.1241 1.2911 1.2063 1.3537 1.2316 1.1393 1.5665 1.8141 1.6659 1.6514 9.0120 1.8712 2.1314 1.3855 1.3845 1.2978 1.3626 1.3590 1.3359 1.3637 1.3431 1.3693 1.3582 1.4240 10.4488 13.9484 9.1124 5.4886 5.5070 5.4093 5.4388 5.5770 5.8674 5.6926 5.9505 5.8883 6.0020 6.1282 6.1313 6.1467 6.1523 6.3006 6.4206 7.8532 7.8768 0.3730 0.2015 0.1704 0.4700 0.6208 1.0564 1.4549 0.1962 0.2581 0.7912 0.8566 13.0288 0.5474 0.0626 0.5184 0.3283 0.0289 4.5681 2.2907 25.0481 21.0165 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