Gaussian 09 GINC-KIMIK2029 CBGUSER 000299240 EM64L-G09RevD.01 20-Apr-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 250.20899999999983 0 1 AuxInfo=1/0/N:10,17,18,14,15,12,13,8,9,7,11,16,6,5,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35S1OOONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s2;s3s8;s6;s4s7;s7;s11;s12;s13s14;s1s4s5;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17615.inp" -scrdir="/scratch/" chk=000299240.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 000299240 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 17 17 17 18 18 18 16 6 8 6 9 11 16 16 17 18 7 10 11 12 9 19 20 21 22 23 24 25 13 14 26 15 27 15 28 29 30 31 32 33 34 35 1.6658 1.4478 1.4496 1.4451 1.4505 1.4171 1.3775 1.3523 1.4812 1.4791 1.5159 1.5138 1.4 1.4025 1.5364 1.102 1.101 1.1 1.1053 1.0989 1.0972 1.0983 1.3974 1.3971 1.0932 1.3967 1.0896 1.4009 1.0887 1.0899 1.1032 1.1001 1.114 1.1048 1.102 1.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 16 16 17 2 2 2 3 3 7 6 6 11 2 2 2 9 9 19 3 3 3 8 8 21 6 6 6 23 23 24 4 4 7 7 7 14 11 11 15 12 12 15 13 13 14 1 1 4 5 5 5 30 30 31 5 5 5 33 33 34 2 3 4 5 5 5 6 6 6 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 16 17 18 18 3 7 10 7 10 10 11 12 12 9 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 7 13 13 14 26 26 15 27 27 15 28 28 14 29 29 4 5 5 30 31 32 31 32 32 33 34 35 34 35 35 108.9682 108.8035 116.9127 120.9744 121.1275 117.7972 104.3595 109.7576 108.3911 111.3721 108.3223 114.1422 122.6326 119.9859 117.3718 105.1249 107.243 104.6702 113.5449 114.5512 110.8574 104.7768 104.6195 107.3008 114.6502 113.6372 110.9609 110.6735 111.2422 110.8291 108.2017 107.4551 108.3068 116.9535 119.3662 123.3786 120.5853 118.8295 120.5812 117.8579 120.5213 121.6116 120.4704 119.7545 119.7742 120.3357 119.6628 120.0006 122.3653 126.8936 110.7274 110.8043 111.2379 109.4924 109.1743 108.18 107.8556 110.634 110.3738 111.3349 109.2792 107.3784 107.7379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 9 9 9 6 6 6 16 16 11 11 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 2 2 3 3 10 10 2 2 2 3 3 3 7 7 7 6 6 12 12 6 6 11 11 2 2 2 19 19 19 20 20 20 4 4 7 7 7 7 26 26 11 11 27 27 12 12 28 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 8 8 8 6 6 6 9 9 9 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 7 10 9 19 20 2 7 10 8 21 22 7 13 1 5 1 4 1 4 30 31 32 30 31 32 33 34 35 33 34 35 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 4 13 4 13 14 26 14 26 3 21 22 3 21 22 3 21 22 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 -26.8516 92.5981 -142.1341 15.25 -105.8923 136.2929 28.372 -89.9803 143.7028 -18.9617 -139.9311 102.134 108.0902 -78.0024 14.5685 -166.6949 -171.5968 9.7375 4.6707 -173.995 -82.9702 155.3876 36.275 100.6416 -21.0007 -140.1132 -94.001 144.9219 25.3207 82.3814 -38.6957 -158.2969 -151.1277 30.0366 -36.0695 145.0948 86.9778 -91.858 65.0567 -174.62 -54.0592 -47.6126 72.7107 -166.7285 -172.3003 -51.9771 68.5837 -5.3848 -179.0252 173.4797 -0.1608 178.9878 -1.7335 0.0919 179.3706 2.2064 116.3013 -114.6126 119.1249 -126.7801 2.3059 -112.1171 1.9779 131.0639 -173.4106 7.6748 0.0842 -178.8304 0.0473 179.6979 -179.2187 0.4319 0.0627 -179.594 178.9648 -0.6919 -0.1275 179.5281 -179.778 -0.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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= 10731 NPrTT= 53729 LenC2= 9922 LenP2D= 32144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.80D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00054 0.00122 0.00319 0.00906 0.01006 0.01146 0.01387 0.01698 0.02047 0.02092 0.02105 0.02113 0.02120 0.02131 0.02137 0.02272 0.03160 0.04193 0.04400 0.05032 0.05458 0.05846 0.05873 0.06017 0.06125 0.06484 0.07310 0.07366 0.07510 0.07531 0.08814 0.10056 0.10795 0.11116 0.11368 0.12277 0.15044 0.15674 0.15756 0.15848 0.15915 0.15960 0.16000 0.16001 0.16010 0.16030 0.16091 0.16182 0.16224 0.16635 0.20589 0.21714 0.21998 0.22570 0.24516 0.24601 0.24953 0.25631 0.26857 0.27760 0.30013 0.31423 0.31727 0.32080 0.32744 0.33053 0.33157 0.33233 0.33337 0.33470 0.33523 0.33603 0.33671 0.33701 0.33842 0.33860 0.34051 0.34383 0.34582 0.34783 0.34835 0.34973 0.35055 0.35336 0.36640 0.37400 0.37866 0.39938 0.41955 0.43065 0.44350 0.45074 0.45965 0.46989 0.47302 0.49569 0.56095 0.61317 RFO step: Lambda=-1.44515660D-08. 1 2 0.00065690 0.00000026 0.00000045 0.00000042 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 R36 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 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 3.23586 2.80082 2.81189 2.78440 2.80114 2.70113 2.67183 2.58443 2.79871 2.78122 2.91456 2.88246 2.67674 2.67743 2.94082 2.08900 2.08413 2.07921 2.08930 2.08261 2.08248 2.08349 2.65917 2.66802 2.06878 2.66663 2.06664 2.67150 2.07002 2.06967 2.08239 2.08185 2.08781 2.09124 2.08953 2.07968 1.86645 1.82214 2.09138 2.11515 2.11755 2.04537 1.81500 1.92079 1.89216 1.95325 1.89961 1.97532 2.13512 2.09702 2.04991 1.83322 1.91683 1.86292 1.95217 1.97515 1.91905 1.81094 1.86228 1.91347 1.98886 1.96020 1.92136 1.90586 1.92115 1.91576 1.91745 1.90556 1.89798 2.07930 2.06894 2.13232 2.11589 2.05578 2.11151 2.08390 2.07963 2.11961 2.09514 2.09150 2.09654 2.08918 2.09105 2.10295 2.16419 2.22052 1.89824 1.93517 1.89229 1.92739 1.90674 1.89383 1.90824 1.92548 1.92060 1.90055 1.90226 1.90307 1.91176 -0.52814 1.56671 -2.54753 0.15095 -1.95099 2.25249 0.70909 -1.36365 2.72323 -0.60486 -2.71067 1.49224 1.78439 -1.43312 0.15157 -3.01150 -3.05187 0.11209 -0.02182 -3.14105 -0.95200 -3.04513 1.14775 2.29670 0.20357 -1.88673 -1.98229 2.20129 0.10566 1.05204 -1.04756 3.13999 -2.86117 0.33298 -0.85222 2.34193 1.30197 -1.78707 1.04470 -3.13218 -1.04367 -0.91896 1.18733 -3.00734 -3.10240 -0.99611 1.09241 -0.03519 -3.09798 3.05520 -0.00760 3.10014 -0.04001 0.00858 -3.13157 0.27698 2.29507 -1.78811 2.35540 -1.90970 0.29030 -1.74863 0.26945 2.46945 -3.05999 0.09229 0.00325 -3.12765 -0.00532 3.13848 3.13478 -0.00460 0.00034 -3.13766 3.13099 -0.00701 0.00069 3.13867 3.14007 -0.00514 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00002 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 -0.00001 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 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00002 -0.00004 -0.00007 0.00001 0.00009 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00007 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 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-0.00019 -0.00019 -0.00006 -0.00006 0.00013 0.00012 0.00001 -0.00001 -0.00059 -0.00054 -0.00064 -0.00052 -0.00046 -0.00057 -0.00058 -0.00052 -0.00063 0.00006 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 0.00007 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 0.00005 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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-0.00031 -0.00029 -0.00033 -0.00036 -0.00034 -0.00030 -0.00020 -0.00016 0.00023 0.00017 0.00010 0.00004 -0.00089 -0.00083 -0.00098 -0.00083 -0.00077 -0.00092 -0.00089 -0.00083 -0.00098 0.00016 0.00012 0.00010 0.00007 0.00002 0.00003 0.00008 0.00009 0.00002 -0.00002 0.00005 0.00002 -0.00008 -0.00004 -0.00009 -0.00006 3.23574 2.80087 2.81184 2.78434 2.80103 2.70112 2.67197 2.58447 2.79874 2.78120 2.91456 2.88243 2.67673 2.67742 2.94093 2.08902 2.08412 2.07922 2.08931 2.08260 2.08249 2.08348 2.65916 2.66803 2.06877 2.66664 2.06664 2.67149 2.07002 2.06967 2.08240 2.08184 2.08781 2.09126 2.08953 2.07968 1.86637 1.82222 2.09133 2.11512 2.11753 2.04543 1.81492 1.92083 1.89212 1.95325 1.89962 1.97538 2.13509 2.09706 2.04991 1.83322 1.91692 1.86290 1.95208 1.97520 1.91902 1.81101 1.86230 1.91354 1.98884 1.96013 1.92130 1.90585 1.92109 1.91577 1.91745 1.90561 1.89799 2.07922 2.06901 2.13233 2.11589 2.05580 2.11149 2.08389 2.07966 2.11959 2.09514 2.09147 2.09657 2.08917 2.09102 2.10298 2.16421 2.22061 1.89814 1.93518 1.89226 1.92737 1.90678 1.89379 1.90828 1.92554 1.92061 1.90057 1.90220 1.90301 1.91179 -0.52880 1.56602 -2.54815 0.15191 -1.94998 2.25349 0.70919 -1.36355 2.72326 -0.60438 -2.71022 1.49271 1.78514 -1.43242 0.15078 -3.01209 -3.05163 0.11212 -0.02151 -3.14094 -0.95238 -3.04554 1.14732 2.29624 0.20308 -1.88724 -1.98225 2.20137 0.10568 1.05216 -1.04741 3.14008 -2.86102 0.33299 -0.85214 2.34187 1.30210 -1.78708 1.04436 -3.13257 -1.04408 -0.91921 1.18705 -3.00765 -3.10269 -0.99644 1.09205 -0.03553 -3.09828 3.05499 -0.00776 3.10037 -0.03984 0.00868 -3.13152 0.27610 2.29424 -1.78909 2.35457 -1.91047 0.28938 -1.74952 0.26862 2.46847 -3.05984 0.09241 0.00335 -3.12758 -0.00530 3.13851 3.13485 -0.00452 0.00036 -3.13767 3.13104 -0.00699 0.00061 3.13862 3.13998 -0.00520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.003112 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.939377e-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 R36 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 17 17 17 18 18 18 16 6 8 6 9 11 16 16 17 18 7 10 11 12 9 19 20 21 22 23 24 25 13 14 26 15 27 15 28 29 30 31 32 33 34 35 1.7123 1.4821 1.488 1.4734 1.4823 1.4294 1.4139 1.3676 1.481 1.4718 1.5423 1.5253 1.4165 1.4168 1.5562 1.1055 1.1029 1.1003 1.1056 1.1021 1.102 1.1025 1.4072 1.4119 1.0947 1.4111 1.0936 1.4137 1.0954 1.0952 1.102 1.1017 1.1048 1.1066 1.1057 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 16 16 17 2 2 2 3 3 7 6 6 11 2 2 2 9 9 19 3 3 3 8 8 21 6 6 6 23 23 24 4 4 7 7 7 14 11 11 15 12 12 15 13 13 14 1 1 4 5 5 5 30 30 31 5 5 5 33 33 34 2 3 4 5 5 5 6 6 6 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 16 17 18 18 3 7 10 7 10 10 11 12 12 9 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 7 13 13 14 26 26 15 27 27 15 28 28 14 29 29 4 5 5 30 31 32 31 32 32 33 34 35 34 35 35 106.9398 104.4008 119.8274 121.1894 121.3265 117.1912 103.9918 110.0533 108.4128 111.9133 108.8398 113.1777 122.3332 120.1502 117.4514 105.036 109.8263 106.7373 111.851 113.1676 109.9532 103.759 106.7007 109.634 113.9534 112.3114 110.0855 109.1976 110.0738 109.7648 109.862 109.1803 108.7465 119.1353 118.5417 122.1732 121.2317 117.7874 120.9808 119.3985 119.1539 121.4447 120.0424 119.8343 120.1231 119.7011 119.8086 120.49 123.9992 127.2265 108.7613 110.877 108.42 110.4315 109.2482 108.5082 109.3343 110.3221 110.0425 108.8934 108.9914 109.0377 109.5355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 6 9 9 9 6 6 6 16 16 11 11 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 2 2 3 3 10 10 2 2 2 3 3 3 7 7 7 6 6 12 12 6 6 11 11 2 2 2 19 19 19 20 20 20 4 4 7 7 7 7 26 26 11 11 27 27 12 12 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 8 8 8 6 6 6 9 9 9 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 7 10 9 19 20 2 7 10 8 21 22 7 13 1 5 1 4 1 4 30 31 32 30 31 32 33 34 35 33 34 35 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 4 13 4 13 14 26 14 26 3 21 22 3 21 22 3 21 22 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 -30.26 89.7659 -145.9629 8.649 -111.7834 129.0581 40.6278 -78.1316 156.0298 -34.6557 -155.3102 85.4992 102.238 -82.1118 8.6842 -172.5463 -174.8591 6.4221 -1.2503 -179.969 -54.5456 -174.473 65.7615 131.5911 11.6637 -108.1017 -113.5766 126.1248 6.0537 60.2777 -60.0209 179.908 -163.933 19.0782 -48.8287 134.1825 74.5972 -102.3916 59.8572 -179.4609 -59.798 -52.6526 68.0293 -172.3078 -177.7545 -57.0726 62.5902 -2.016 -177.5013 175.0498 -0.4354 177.6247 -2.2925 0.4918 -179.4255 15.8699 131.4979 -102.4514 134.9543 -109.4178 16.633 -100.1894 15.4386 141.4893 -175.3248 5.288 0.1862 -179.201 -0.3051 179.8216 179.6095 -0.2638 0.0197 -179.7744 179.3924 -0.4017 0.0397 179.8323 179.9126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.20899999999983 AuxInfo=1/0/N:10,17,18,14,15,12,13,8,9,7,11,16,6,5,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35S1OOONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s2;s3s8;s6;s4s7;s7;s11;s12;s13s14;s1s4s5;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350172 0.000000 3.838822 2.285264 0.000000 2.670026 4.206342 2.625490 0.000000 2.703404 5.451610 3.251022 2.246082 0.000000 4.490762 1.447832 1.445133 2.862328 4.276731 0.000000 3.874702 2.424480 2.446042 2.401397 4.350045 1.515922 0.000000 4.989087 1.449608 2.366715 4.557748 5.349321 2.358384 3.162923 0.000000 3.915872 2.371555 1.450479 3.659325 3.959478 2.354478 3.154917 1.536436 0.000000 5.613887 2.402259 2.399056 3.426036 4.796402 1.513813 2.542995 3.577148 3.582767 0.000000 2.933710 3.698630 2.909004 1.417070 3.541842 2.558723 1.400036 4.177039 3.710177 3.388069 0.000000 4.788401 2.791144 3.673550 3.673373 5.690312 2.527883 1.402499 3.605370 4.081974 3.396440 2.394293 0.000000 3.172573 4.843396 4.273971 2.429594 4.385512 3.858541 2.462823 5.280135 4.910777 4.636046 1.397390 2.814754 0.000000 4.942465 4.163270 4.817902 4.169495 6.259472 3.817191 2.431620 4.818521 5.186550 4.624815 2.757344 1.397073 2.426870 0.000000 4.245773 5.013610 5.059059 3.689812 5.713638 4.336828 2.821069 5.534146 5.532897 5.133867 2.393225 2.428819 1.396711 1.400877 0.000000 1.665792 4.815653 2.912490 1.377494 1.352331 3.655899 3.342839 4.755552 3.549019 4.450552 2.381735 4.580644 3.130516 5.016082 4.427344 0.000000 4.054139 5.422975 3.249239 2.611260 1.481174 4.170549 4.564180 5.581539 4.301131 4.215911 3.985068 5.958018 5.010920 6.695859 6.298897 2.466663 0.000000 3.119466 6.575724 4.356091 3.645643 1.479103 5.550005 5.655668 6.211611 4.712470 6.159982 4.836129 6.951157 5.530484 7.463390 6.847120 2.466691 2.534751 0.000000 4.934954 2.064654 3.142193 4.892985 5.833405 2.969860 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74100 1.22741 0.97690 1.00935 1.05891 0.85377 1.80548 1.80203 1.79029 0.21062 0.21120 0.21334 0.77833 0.73299 0.58182 0.87789 0.81221 0.31041 1.13235 0.85935 0.94230 0.91457 1.13552 1.20580 1.09255 0.37321 0.35660 0.26354 1.13234 0.85935 0.93961 0.92394 1.13609 1.21194 1.08871 0.36119 0.36553 0.26941 1.13224 0.85943 0.93818 0.90106 1.04340 1.25435 1.17098 0.20820 0.41268 0.33659 1.15915 0.83114 0.82229 0.66530 1.01377 1.09481 0.97613 0.13604 0.26910 0.06259 1.17457 0.81369 0.76177 0.49135 0.68813 0.85420 0.92071 0.03401 0.03717 0.03179 1.17430 0.81379 0.75522 0.38905 0.92428 0.89249 0.81149 -0.11653 -0.10166 0.18321 1.17439 0.81416 0.75033 0.60099 0.88445 0.91862 0.80331 0.09902 0.17672 0.10908 1.17438 0.81414 0.74967 0.60623 0.89895 0.92380 0.78432 0.09508 0.17757 0.10249 1.17419 0.81419 0.72925 0.68152 0.94132 0.94290 0.85486 0.24240 0.23260 0.12301 1.17440 0.81377 0.77057 0.33531 0.78898 0.91990 0.83883 -0.03099 -0.00531 0.17076 1.17435 0.81398 0.75231 0.54750 0.93796 0.91518 0.77669 0.17848 0.05361 0.21495 1.17435 0.81399 0.75665 0.51476 0.95125 0.89735 0.78393 0.11434 0.07586 0.21551 1.17437 0.81412 0.75424 0.51910 0.93580 0.90630 0.78307 0.09757 0.03103 0.22244 1.17438 0.81413 0.75562 0.52613 0.91388 0.92551 0.78248 -0.05363 0.14867 0.22999 1.17451 0.81410 0.78869 0.42679 0.79884 0.80973 0.90966 0.19167 0.19639 0.10620 1.17425 0.81435 0.73297 0.71558 0.98436 0.93045 0.77213 0.23516 0.19160 0.08802 1.17427 0.81439 0.73465 0.69557 0.82017 0.94366 0.91966 0.12384 0.21120 0.18033 0.51676 0.25923 0.51719 0.25460 0.51771 0.25862 0.51200 0.24320 0.50903 0.25021 0.51057 0.25365 0.50897 0.25401 0.51303 0.21225 0.51257 0.21272 0.51897 0.24991 0.51821 0.24894 0.51124 0.25014 0.51327 0.26563 0.50000 0.20276 0.51015 0.25013 0.51284 0.26088 0.50060 0.23018 0.8549 -2.0147 1.4203 2.6090 -102.7692 -103.9100 -116.0440 -7.6938 9.0086 2.2612 4.8052 3.6644 -8.4696 -7.6938 9.0086 2.2612 -22.1934 -22.4318 42.5675 -28.0576 -18.9874 14.1992 -33.3115 -24.1176 -12.8210 0.9998 -2773.9746 -1728.4693 -987.8771 -12.2005 140.1055 112.7745 121.4916 110.2078 152.3811 -788.7645 -671.2116 -485.2138 51.0375 67.2965 39.5094 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 0 250.20899999999983 AuxInfo=1/0/N:10,17,18,14,15,12,13,8,9,7,11,16,6,5,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35S1OOONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s2;s3s8;s6;s4s7;s7;s11;s12;s13s14;s1s4s5;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.488983 0.000000 3.765261 2.328897 0.000000 2.763826 4.366835 2.873994 0.000000 2.763329 5.756338 3.589775 2.261248 0.000000 4.476283 1.482131 1.473440 2.938143 4.416073 0.000000 3.932241 2.478528 2.499196 2.453775 4.457012 1.542317 0.000000 5.149736 1.487989 2.390876 4.812345 5.849711 2.386625 3.175545 0.000000 3.814843 2.416068 1.482297 3.865279 4.502890 2.335510 3.018102 1.556216 0.000000 5.479325 2.439570 2.439096 3.310059 4.668645 1.525330 2.560706 3.644550 3.658373 0.000000 3.094093 3.802486 3.044394 1.429375 3.602307 2.592683 1.416469 4.314539 3.707252 3.304332 0.000000 4.874629 2.800864 3.683150 3.730373 5.806867 2.565399 1.416833 3.490261 3.812854 3.514471 2.421600 0.000000 3.459021 4.935564 4.400928 2.438300 4.438350 3.893901 2.471681 5.391910 4.856584 4.572698 1.407171 2.819707 0.000000 5.121496 4.203805 4.866841 4.229184 6.371437 3.873046 2.464776 4.750299 4.936242 4.726927 2.802327 1.411854 2.442673 0.000000 4.509541 5.096211 5.159416 3.729526 5.795886 4.395758 2.854270 5.572709 5.378366 5.162903 2.433283 2.447521 1.411122 1.413697 0.000000 1.712342 5.024103 3.078799 1.413870 1.367624 3.716828 3.412298 5.078519 3.791049 4.311642 2.460191 4.665214 3.237931 5.128001 4.545706 0.000000 4.117913 5.822606 3.832131 2.594431 1.481013 4.429879 4.704598 6.216135 5.074969 4.179528 3.998265 6.093500 4.952878 6.770670 6.289080 2.482266 0.000000 3.170633 6.823691 4.533393 3.665294 1.471760 5.608187 5.731819 6.667464 5.184659 5.952738 4.912018 7.051393 5.649099 7.596260 6.986014 2.475774 2.520229 0.000000 5.335193 2.133527 3.255222 5.281854 6.485593 3.074402 3.397800 1.105451 2.219103 4.433374 4.537020 3.312055 5.384384 4.389374 5.321693 5.543260 6.990431 7.294016 0.000000 6.026499 2.091803 3.017535 5.705352 6.522347 3.165267 4.189665 1.102873 2.233518 4.152502 5.337031 4.500916 6.467651 5.790047 6.660644 5.909037 6.797810 7.233879 1.808437 0.000000 4.153771 3.270783 2.084505 4.544074 4.669836 3.250743 4.070943 2.241144 1.100269 4.376172 4.628137 4.913079 5.786188 6.017258 6.396747 4.199220 5.283534 5.068261 2.928975 2.451877 0.000000 3.043271 3.053529 2.126245 3.646769 4.385461 2.795953 2.890648 2.224988 1.105610 4.240291 3.329106 3.575872 4.257880 4.451576 4.745160 3.432801 5.212598 5.032779 2.405717 3.082960 1.807897 0.000000 6.061902 2.672260 2.617860 4.092106 5.024044 2.155624 3.502328 3.729330 3.795136 1.102067 4.271617 4.436421 5.597900 5.725694 6.217014 4.882317 4.427038 6.158446 4.676028 3.950139 4.285372 4.598048 0.000000 5.173279 3.403664 2.756336 2.693646 3.972381 2.166779 2.790929 4.467906 4.151971 1.102004 3.037399 3.929094 4.260791 4.940306 5.078385 3.772796 3.298301 5.328353 5.236686 5.051728 4.819446 4.587722 1.803946 0.000000 6.266623 2.680587 3.394810 3.995112 5.611232 2.163238 2.829905 4.103886 4.433747 1.102535 3.703376 3.385442 4.774955 4.529276 5.120285 5.158144 5.078641 6.954628 4.736773 4.604292 5.244179 4.953389 1.796812 1.791912 0.000000 5.707185 2.373442 3.933503 4.604249 6.579676 2.726796 2.156870 3.136083 3.900995 3.629449 3.407345 1.094749 3.914321 2.187014 3.445995 5.506764 6.790587 7.793921 2.868299 4.008662 4.967710 3.865279 4.389174 4.303001 3.349647 0.000000 3.388091 5.906357 5.064766 2.641988 4.272806 4.754443 3.449378 6.301058 5.579655 5.322419 2.162292 3.912958 1.093617 3.444315 2.190295 3.190230 4.860722 5.378521 6.333491 7.363941 6.408643 4.927395 6.316148 4.827347 5.599411 5.007419 0.000000 6.084980 4.810875 5.792680 5.324310 7.460767 4.740050 3.452092 5.322361 5.722879 5.570753 3.897719 2.175330 3.436908 1.095410 2.180091 6.203644 7.859603 8.666276 4.793261 6.300642 6.798151 5.241941 6.532654 5.880053 5.233771 2.520368 4.355908 0.000000 5.146076 6.157268 6.224629 4.609118 6.568448 5.490946 3.949478 6.589265 6.389999 6.221390 3.426244 3.442897 2.174239 2.183858 1.095221 5.330474 7.108771 7.693600 6.250901 7.679135 7.385875 5.678462 7.287874 6.085321 6.128288 4.357577 2.526143 2.519148 0.000000 4.451251 6.050718 4.328252 2.453516 2.137962 4.591519 4.623741 6.635405 5.626060 4.190890 3.775543 5.927566 4.549209 6.460301 5.875368 2.774514 1.101955 3.323658 7.339924 7.307366 6.007777 5.686572 4.627351 3.163046 4.912875 6.696887 4.374449 7.532957 6.623390 0.000000 4.870001 6.769540 4.716615 3.672557 2.106695 5.427903 5.794432 7.104583 5.914924 5.089542 5.088402 7.189322 5.991942 7.868296 7.350373 3.366577 1.101667 2.526742 7.925916 7.595146 5.968076 6.096227 5.182425 4.214679 5.995935 7.865500 5.805683 8.958257 8.134325 1.796770 0.000000 4.449239 5.029792 3.133628 2.704824 2.134580 3.721166 4.316486 5.495462 4.491673 3.327167 3.943103 5.716172 5.113625 6.588963 6.338063 2.841910 1.104824 3.174206 6.366025 5.978369 4.693078 4.841872 3.410504 2.559435 4.291892 6.268045 5.252505 7.651974 7.262343 1.791058 1.800070 0.000000 3.850158 6.783058 4.455146 4.255996 2.126504 5.686867 6.087996 6.546485 5.074718 5.978907 5.487095 7.440063 6.398925 8.148382 7.694554 3.162559 2.805729 1.106639 7.273470 6.955764 4.756133 5.117111 5.986071 5.456181 7.042621 8.063798 6.262536 9.211081 8.483361 3.810829 2.628363 3.158488 0.000000 3.973461 7.783461 5.519669 4.290713 2.122304 6.498316 6.550529 7.718739 6.258858 6.691960 5.602013 7.867758 6.203244 8.320907 7.584597 3.230686 2.799113 1.105730 8.348103 8.295399 6.165569 6.092829 6.914274 5.943222 7.653392 8.665247 5.771333 9.397922 8.209591 3.420935 2.472061 3.671087 1.801028 0.000000 2.578343 6.969233 4.737787 3.924582 2.103846 5.844035 5.808282 6.630211 5.098298 6.438102 4.965041 7.023890 5.556089 7.465549 6.819526 2.545007 3.440534 1.100519 7.121437 7.244233 4.962939 4.749809 6.715096 5.914928 7.420711 7.787558 5.258474 8.495255 7.460847 4.144055 3.599192 4.036812 1.797307 1.802112 0.000000 0.5106681 0.3355172 0.2711450 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= 218 219 219 219 219 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 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= 10731 NPrTT= 53729 LenC2= 9869 LenP2D= 31829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.05D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1182.67865182983 -1182.75049326439 -0.071841434554 -1182.90848985046 -0.157996586074 -1182.91832630446 -0.009836453996 -1182.94181757600 -0.023491271539 -1182.94390835420 -0.002090778199 -1182.94398667239 -0.000078318191 -1182.94400438238 -0.000017709992 -1182.94400888923 -0.000004506855 -1182.94388498513 0.000123904099 -1182.94388538647 -0.000000401337 -1182.94388541431 -0.000000027836 -1182.94388569638 -0.000000282071 -1182.94388571211 -0.000000015728 -1182.94388571264 -0.000000000530 -1182.94388571273 -0.000000000089 -1182.94388571268 0.000000000043 -1182.94388571273 -0.000000000047 -1182.94388571 18 1.178929973126e+03 -5.929950952997e+03 1.992700441182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36349921e-01 -7.92647018e-01 5.58780907e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004342641 0.003929563 -0.036609837 -0.019259218 -0.001444802 0.016496818 0.014727392 -0.006650980 0.014598066 -0.003263309 0.007908012 0.014921251 0.015231926 -0.011290552 0.006286534 0.000391441 0.002148504 0.004252335 -0.001165461 0.003284217 -0.001605279 -0.010675014 -0.003872938 -0.008437597 0.011479377 -0.001553845 -0.010140626 -0.001535063 0.000795813 0.010975334 0.002209880 0.000707186 0.010866716 -0.010347446 -0.004015360 0.000049708 0.002848548 0.001734997 0.000896248 -0.008448886 0.003781749 -0.002655553 -0.000037518 0.011096136 -0.004200374 0.008842275 -0.005083509 0.007166145 -0.011195512 0.000453153 0.004809536 0.000334921 0.003695555 -0.004648727 0.002859151 -0.003127308 -0.006640879 0.001850914 -0.002275148 -0.005506087 -0.001261214 -0.002724491 -0.005579048 -0.002257557 -0.003508924 -0.005033661 0.000472680 -0.003431190 -0.002512046 0.002756901 0.003281588 0.000438658 -0.002819567 0.003060031 -0.000621457 -0.000407374 -0.001079520 0.000211924 0.001667511 0.000176173 0.001078458 -0.004064672 0.002062079 -0.001018381 -0.000069854 0.003606431 -0.001256157 0.001595630 0.000865683 0.001676056 0.003096015 -0.000435531 -0.003777726 0.008413806 0.001858782 -0.003106057 0.000121563 -0.001735338 0.000035825 -0.000941581 -0.000760170 0.003695132 -0.005493327 -0.001456046 0.004894748 0.036609837 0.006960541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.95856909321 -1182.95857471684 -0.000005623630 -1182.95857464812 0.000000068726 -1182.95857475583 -0.000000107710 -1182.95857475976 -0.000000003929 -1182.95857476232 -0.000000002560 -1182.95857476243 -0.000000000115 -1182.95857476243 0.000000000002 -1182.95857476 8 1.178115129074e+03 -5.873468244935e+03 1.964970115586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 V V V V V V -88.026027 -18.808925 -18.769857 -18.767005 -14.050044 -10.021187 -10.008393 -9.970131 -9.947384 -9.943355 -9.933789 -9.929970 -9.919709 -9.911513 -9.910596 -9.908952 -9.907523 -9.886104 -7.628153 -5.652251 -5.643670 -5.639248 -0.996631 -0.982290 -0.893378 -0.880785 -0.783548 -0.724199 -0.701986 -0.680114 -0.678583 -0.656289 -0.637802 -0.616886 -0.573666 -0.568427 -0.558644 -0.525218 -0.501818 -0.479627 -0.456758 -0.440595 -0.436904 -0.427746 -0.424151 -0.422748 -0.413530 -0.400946 -0.389229 -0.380972 -0.371540 -0.367826 -0.358179 -0.355589 -0.349047 -0.341181 -0.338709 -0.334214 -0.330325 -0.319957 -0.314879 -0.299052 -0.291174 -0.276623 -0.241295 -0.229989 -0.221786 -0.215775 -0.212984 -0.185367 -0.175166 -0.047141 -0.040998 -0.035735 0.032754 0.052828 0.063394 0.070249 0.076763 0.085351 0.092367 0.099924 0.102926 0.115931 0.124545 0.130475 0.136845 0.139027 0.139366 0.146208 0.147953 0.150469 0.153789 0.158916 0.168177 0.175118 0.183094 0.185010 0.191816 0.194729 0.197718 0.205979 0.209784 0.221467 0.230675 0.240452 0.246088 0.255818 0.257406 0.268453 0.274837 0.277168 0.278343 0.291045 0.296345 0.302966 0.307397 0.316558 0.323885 0.332048 0.341989 0.357566 0.361583 0.367335 0.372897 0.379258 0.382515 0.388664 0.393221 0.398897 0.406538 0.414515 0.433953 0.437877 0.443289 0.446605 0.464618 0.473345 0.491594 0.495484 0.509857 0.524402 0.549166 0.559916 0.566975 0.603277 0.611516 0.619386 0.623313 0.638067 0.664000 0.675956 0.685609 0.708734 0.716270 0.743788 0.755690 0.762612 0.784182 0.832409 0.866547 0.871567 0.896198 0.904920 0.908568 0.919027 0.928726 0.948402 0.966090 0.983238 0.987188 0.996412 1.024778 1.027702 1.041174 1.050541 1.068117 1.075654 1.091587 1.104191 1.114465 1.119787 1.132271 1.140963 1.151611 1.186858 1.198233 1.211624 1.225497 1.237257 1.264205 1.287632 1.303634 1.336161 1.348856 1.437102 1.491777 1.730316 1.773361 1.816349 5.189170 5.214333 5.230438 7.441210 22.291954 22.402044 22.488710 22.525601 22.535180 22.566021 22.585091 22.588629 22.616524 22.637781 22.674409 22.697768 22.787424 31.477424 41.537625 41.562433 41.574370 191.681287 121.096101 29.115256 29.116955 29.117106 22.047004 15.960249 15.960839 15.955700 15.958833 15.958023 15.957404 15.957276 15.953070 15.955693 15.954138 15.955731 15.954426 15.954406 18.391041 17.449290 17.463997 17.468741 2.462719 2.273061 2.772597 1.990317 1.567776 1.547127 1.824495 1.640517 1.630017 1.701926 1.592425 1.937782 1.682747 1.552220 1.700154 1.609867 1.694291 1.464611 1.403052 1.180420 1.306843 1.517624 1.317495 1.330632 1.400226 1.528950 1.569136 1.422946 1.210922 1.061266 1.349759 1.288216 1.198901 1.490600 1.424879 1.323192 1.573814 1.321819 1.463057 1.870078 1.844134 2.317240 2.001965 1.227999 1.501945 2.243644 2.324873 1.814743 1.881265 1.616017 1.477889 2.010218 1.911279 2.134988 1.940386 2.332579 1.737956 1.738563 1.343209 1.428072 1.210468 1.336005 1.337136 1.189269 1.129071 1.329633 1.253985 1.484930 1.457298 1.630790 1.425164 1.388676 1.791425 1.369427 1.402345 1.543288 1.578203 1.164584 1.618882 1.879540 1.393979 1.436599 1.414211 1.272934 1.416016 1.414585 1.467667 1.251772 1.545071 1.592297 1.313947 1.760916 1.500766 1.826576 1.512267 2.051801 2.167190 2.020388 1.599799 1.947792 1.827943 1.679788 2.017789 2.059533 2.010464 2.350352 1.998279 1.997092 2.084411 2.235084 2.117596 2.039821 1.683186 1.974878 2.190998 2.017144 1.977112 1.759296 2.116921 1.922615 2.453462 2.380651 2.110328 2.157251 2.606469 2.175437 2.966018 2.364526 2.089752 2.300118 2.316643 2.947346 2.553972 2.458397 2.532035 2.414899 2.571896 2.696994 2.871997 2.896767 2.913176 2.950824 2.976265 2.988781 2.803702 2.850910 2.933809 2.803842 2.925976 2.925456 2.723476 2.877024 2.854821 2.846473 2.734792 2.671314 2.753803 2.663071 2.783417 2.770176 2.751377 2.718329 2.681820 2.763089 2.742984 2.658355 2.729012 2.986833 3.221568 3.131063 2.879894 3.164364 3.109210 3.824713 2.996585 5.256582 5.311286 5.426983 13.854794 13.922755 13.847729 29.733266 57.407946 57.391108 57.405216 57.402151 57.401004 57.395856 57.395764 57.387438 57.413347 57.380407 57.397292 57.401385 57.385821 80.071925 105.844441 105.841150 105.845168 495.160801 1.178115129074D+03 PT7373.300S 2018-04-20T06:55:23.000+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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.006075 -0.275793 -0.288110 -0.257100 -0.030314 0.192604 0.274359 -0.331080 -0.326639 -0.736235 0.223767 -0.365004 -0.297986 -0.238063 -0.217154 -0.216580 -0.638855 -0.617726 0.224014 0.228215 0.223673 0.244794 0.240761 0.235783 0.237018 0.274720 0.274716 0.231118 0.232852 0.238618 0.221108 0.297238 0.239712 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22738 0.97733 1.00929 1.06378 0.85987 1.80617 1.80222 1.78779 0.21053 0.21134 0.21370 0.78648 0.73201 0.55018 0.90245 0.84992 0.29322 1.13244 0.85927 0.94815 0.92910 1.10824 1.22783 1.05926 0.35450 0.38455 0.28013 1.13246 0.85925 0.94944 0.93499 1.14735 1.22557 1.02019 0.37777 0.39317 0.22566 1.13228 0.85942 0.93759 0.91221 1.03306 1.24905 1.16678 0.23266 0.41961 0.35511 1.15917 0.83116 0.82431 0.65934 1.01339 1.11035 0.95503 0.14345 0.30528 0.03828 1.17465 0.81369 0.75662 0.53099 0.68247 0.83507 0.90984 0.04000 0.04928 0.02865 1.17436 0.81382 0.75389 0.41926 0.91318 0.88415 0.80145 -0.11117 -0.10772 0.19495 1.17443 0.81418 0.74765 0.60711 0.89846 0.92266 0.76001 0.10992 0.17974 0.09767 1.17442 0.81414 0.74831 0.61930 0.85579 0.96777 0.76484 0.09538 0.21429 0.08547 1.17420 0.81421 0.72767 0.69882 0.93940 0.94377 0.84691 0.23064 0.23105 0.12747 1.17444 0.81380 0.76948 0.35175 0.78013 0.91653 0.83198 -0.03157 -0.03397 0.17027 1.17439 0.81401 0.75251 0.56309 0.93309 0.91296 0.76753 0.17912 0.03422 0.21804 1.17438 0.81401 0.75547 0.53505 0.94289 0.89774 0.77939 0.11508 0.08013 0.22070 1.17440 0.81414 0.75409 0.53207 0.92907 0.90303 0.77565 0.09397 0.02905 0.23215 1.17442 0.81415 0.75594 0.53738 0.90500 0.92583 0.77350 -0.04113 0.14188 0.22992 1.17465 0.81412 0.78903 0.45195 0.77761 0.77826 0.89988 0.17751 0.20415 0.09734 1.17426 0.81436 0.73627 0.70064 0.96653 0.96362 0.75643 0.19621 0.22150 0.07839 1.17426 0.81437 0.73557 0.69678 0.82613 0.91784 0.94472 0.11741 0.18057 0.20432 0.51497 0.27156 0.51649 0.25964 0.51553 0.25274 0.51077 0.24281 0.50716 0.25123 0.50854 0.25253 0.50719 0.25740 0.51084 0.21340 0.51150 0.22959 0.51559 0.25510 0.51527 0.25364 0.50914 0.23684 0.51310 0.26823 0.50827 0.22576 0.51009 0.25417 0.51105 0.25964 0.50213 0.22762 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.024685 -0.283468 -0.265836 -0.297767 -0.039759 0.178739 0.263823 -0.311849 -0.339698 -0.734143 0.257163 -0.348959 -0.314836 -0.237637 -0.216876 -0.164492 -0.608209 -0.611981 0.213475 0.223870 0.231726 0.246414 0.241612 0.238929 0.235411 0.275754 0.258914 0.229305 0.231086 0.254018 0.218668 0.265976 0.235743 0.229313 0.270255 0.00000 3.87088086e-01 -3.67711963e-01 6.04413138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9839 -0.9346 1.5363 2.0498 -101.3113 -105.2797 -114.7535 -6.8069 13.1150 2.8919 5.8035 1.8352 -7.6387 -6.8069 13.1150 2.8919 -14.6124 4.6917 45.9799 -30.3273 -13.1532 18.5232 -31.3545 -19.6632 -13.5771 -2.8785 -2966.7371 -1679.9916 -1041.5098 -44.7002 126.9067 92.6539 92.2471 46.8621 113.9062 -813.9627 -713.4498 -480.8083 41.4498 49.1099 32.9922 0 -1182.9585748 6.977E-9 1.404E-5 4.3147791,1.3643983,-5.6791774,-5.0607674,9.7507073,2.150069 C01 [X(C13H17N1O3S1)] 0.3870881 -0.367712 0.6044131 @ -0.000010096 -0.000008481 0.000029200 0.000000305 -0.000012123 -0.000013116 -0.000030665 0.000002954 -0.000023459 -0.000038633 -0.000006068 0.000045855 0.000010683 -0.000013041 0.000009637 0.000025420 -0.000003431 0.000000916 0.000007024 0.000010355 0.000004340 -0.000016258 0.000012891 0.000016888 0.000023273 0.000008969 0.000039102 -0.000008923 -0.000006474 0.000010026 0.000008400 0.000003525 -0.000005726 0.000000137 0.000003722 0.000009159 -0.000002598 0.000001019 -0.000004917 0.000006100 0.000004061 0.000000817 0.000000463 0.000001681 0.000002500 0.000032949 0.000006407 -0.000084438 -0.000000610 -0.000001191 0.000009805 -0.000008911 0.000011841 -0.000007990 -0.000002676 0.000002584 0.000000906 -0.000004550 0.000000080 -0.000001112 -0.000006602 0.000000150 -0.000005253 -0.000007637 -0.000000513 -0.000005646 0.000000542 0.000002470 -0.000001492 0.000005879 -0.000001278 -0.000004600 0.000007263 0.000005713 0.000001226 0.000000609 0.000004591 0.000001942 0.000003257 0.000000117 -0.000001135 0.000000362 0.000001353 0.000008286 0.000006379 0.000000565 0.000003121 -0.000000721 -0.000004037 -0.000004897 0.000000378 -0.000003464 -0.000008321 -0.000002895 -0.000001348 -0.000002895 0.000002562 -0.000006490 -0.000007328 0.000002054 -0.000008841 -0.000004298 -0.000002264 -0.000008267 -0.000007101 250.20899999999983 AuxInfo=1/0/N:10,17,18,14,15,12,13,8,9,7,11,16,6,5,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35S1OOONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s2;s3s8;s6;s4s7;s7;s11;s12;s13s14;s1s4s5;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000299240 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.20899999999983 0 1 AuxInfo=1/0/N:10,17,18,14,15,12,13,8,9,7,11,16,6,5,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35S1OOONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s2;s3s8;s6;s4s7;s7;s11;s12;s13s14;s1s4s5;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18800.inp" -scrdir="/scratch/" chk=000299240-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 000299240 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000056 0.109742 0.029174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.119156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.4244111833 222 512 222 71 71 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 0 250.20899999999983 AuxInfo=1/0/N:10,17,18,14,15,12,13,8,9,7,11,16,6,5,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35S1OOONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s2;s3s8;s6;s4s7;s7;s11;s12;s13s14;s1s4s5;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.488984 0.000000 3.765262 2.328898 0.000000 2.763826 4.366836 2.873994 0.000000 2.763329 5.756338 3.589774 2.261247 0.000000 4.476284 1.482131 1.473441 2.938143 4.416073 0.000000 3.932241 2.478529 2.499197 2.453775 4.457012 1.542317 0.000000 5.149736 1.487990 2.390876 4.812345 5.849710 2.386625 3.175545 0.000000 3.814844 2.416068 1.482297 3.865280 4.502889 2.335510 3.018102 1.556215 0.000000 5.479325 2.439570 2.439096 3.310059 4.668644 1.525329 2.560706 3.644550 3.658372 0.000000 3.094093 3.802487 3.044395 1.429376 3.602307 2.592683 1.416468 4.314539 3.707253 3.304332 0.000000 4.874629 2.800865 3.683151 3.730374 5.806867 2.565399 1.416833 3.490261 3.812855 3.514471 2.421599 0.000000 3.459021 4.935564 4.400928 2.438300 4.438350 3.893901 2.471680 5.391910 4.856584 4.572698 1.407170 2.819707 0.000000 5.121496 4.203804 4.866841 4.229184 6.371436 3.873046 2.464775 4.750298 4.936242 4.726927 2.802326 1.411853 2.442672 0.000000 4.509541 5.096211 5.159417 3.729527 5.795886 4.395758 2.854270 5.572709 5.378367 5.162904 2.433283 2.447522 1.411122 1.413697 0.000000 1.712342 5.024104 3.078799 1.413870 1.367624 3.716829 3.412298 5.078519 3.791049 4.311642 2.460192 4.665214 3.237931 5.128001 4.545706 0.000000 4.117913 5.822606 3.832130 2.594430 1.481012 4.429879 4.704598 6.216135 5.074968 4.179527 3.998265 6.093500 4.952877 6.770670 6.289080 2.482266 0.000000 3.170633 6.823691 4.533392 3.665293 1.471760 5.608187 5.731819 6.667463 5.184659 5.952737 4.912018 7.051393 5.649099 7.596259 6.986014 2.475773 2.520229 0.000000 5.335193 2.133527 3.255222 5.281855 6.485592 3.074402 3.397800 1.105451 2.219102 4.433374 4.537019 3.312055 5.384384 4.389374 5.321693 5.543260 6.990430 7.294015 0.000000 6.026499 2.091803 3.017534 5.705352 6.522347 3.165266 4.189665 1.102873 2.233518 4.152502 5.337031 4.500916 6.467650 5.790047 6.660644 5.909037 6.797810 7.233878 1.808437 0.000000 4.153771 3.270783 2.084505 4.544074 4.669836 3.250743 4.070944 2.241144 1.100269 4.376171 4.628138 4.913079 5.786188 6.017257 6.396747 4.199221 5.283533 5.068261 2.928975 2.451876 0.000000 3.043271 3.053529 2.126245 3.646769 4.385460 2.795952 2.890648 2.224988 1.105610 4.240290 3.329107 3.575872 4.257880 4.451576 4.745160 3.432801 5.212598 5.032779 2.405716 3.082960 1.807897 0.000000 6.061902 2.672260 2.617860 4.092106 5.024044 2.155623 3.502329 3.729330 3.795135 1.102067 4.271617 4.436421 5.597899 5.725694 6.217014 4.882317 4.427038 6.158445 4.676027 3.950139 4.285371 4.598047 0.000000 5.173280 3.403664 2.756337 2.693646 3.972381 2.166779 2.790929 4.467906 4.151971 1.102003 3.037399 3.929095 4.260792 4.940306 5.078386 3.772797 3.298300 5.328353 5.236686 5.051728 4.819446 4.587722 1.803946 0.000000 6.266623 2.680587 3.394810 3.995112 5.611232 2.163238 2.829904 4.103886 4.433747 1.102536 3.703376 3.385442 4.774955 4.529275 5.120285 5.158145 5.078641 6.954628 4.736773 4.604292 5.244180 4.953388 1.796813 1.791912 0.000000 5.707185 2.373441 3.933502 4.604250 6.579676 2.726795 2.156870 3.136083 3.900994 3.629449 3.407344 1.094749 3.914321 2.187014 3.445995 5.506764 6.790586 7.793921 2.868299 4.008662 4.967710 3.865278 4.389173 4.303001 3.349646 0.000000 3.388091 5.906357 5.064766 2.641989 4.272807 4.754443 3.449378 6.301058 5.579656 5.322419 2.162292 3.912959 1.093618 3.444315 2.190296 3.190230 4.860722 5.378521 6.333491 7.363941 6.408644 4.927395 6.316148 4.827347 5.599412 5.007419 0.000000 6.084980 4.810875 5.792680 5.324311 7.460766 4.740050 3.452092 5.322361 5.722880 5.570753 3.897718 2.175330 3.436908 1.095410 2.180091 6.203644 7.859602 8.666276 4.793261 6.300642 6.798151 5.241941 6.532654 5.880053 5.233770 2.520368 4.355908 0.000000 5.146075 6.157268 6.224629 4.609118 6.568447 5.490946 3.949477 6.589265 6.389999 6.221390 3.426243 3.442897 2.174239 2.183858 1.095221 5.330474 7.108770 7.693599 6.250900 7.679135 7.385874 5.678462 7.287874 6.085321 6.128288 4.357577 2.526142 2.519148 0.000000 4.451250 6.050718 4.328252 2.453515 2.137961 4.591519 4.623741 6.635405 5.626060 4.190890 3.775543 5.927566 4.549209 6.460301 5.875368 2.774514 1.101955 3.323658 7.339923 7.307365 6.007777 5.686572 4.627351 3.163046 4.912875 6.696886 4.374449 7.532957 6.623390 0.000000 4.870001 6.769540 4.716614 3.672557 2.106695 5.427903 5.794433 7.104583 5.914924 5.089541 5.088402 7.189322 5.991943 7.868295 7.350374 3.366578 1.101667 2.526742 7.925916 7.595145 5.968076 6.096227 5.182425 4.214679 5.995935 7.865499 5.805683 8.958257 8.134325 1.796771 0.000000 4.449239 5.029792 3.133627 2.704823 2.134579 3.721166 4.316486 5.495462 4.491672 3.327166 3.943103 5.716172 5.113625 6.588963 6.338063 2.841911 1.104824 3.174205 6.366025 5.978368 4.693077 4.841871 3.410504 2.559435 4.291892 6.268044 5.252504 7.651973 7.262342 1.791057 1.800069 0.000000 3.850158 6.783058 4.455146 4.255996 2.126505 5.686867 6.087997 6.546484 5.074718 5.978906 5.487096 7.440063 6.398925 8.148382 7.694555 3.162559 2.805730 1.106639 7.273469 6.955764 4.756132 5.117111 5.986071 5.456181 7.042621 8.063798 6.262536 9.211081 8.483361 3.810829 2.628362 3.158488 0.000000 3.973461 7.783461 5.519669 4.290713 2.122304 6.498317 6.550529 7.718739 6.258858 6.691960 5.602013 7.867758 6.203244 8.320907 7.584597 3.230685 2.799113 1.105731 8.348102 8.295399 6.165569 6.092829 6.914274 5.943222 7.653393 8.665247 5.771333 9.397921 8.209591 3.420935 2.472062 3.671087 1.801029 0.000000 2.578344 6.969234 4.737787 3.924582 2.103846 5.844036 5.808283 6.630211 5.098299 6.438102 4.965041 7.023891 5.556089 7.465548 6.819526 2.545007 3.440534 1.100519 7.121437 7.244233 4.962940 4.749810 6.715095 5.914929 7.420712 7.787558 5.258474 8.495256 7.460847 4.144055 3.599192 4.036811 1.797307 1.802112 0.000000 C13H17NO3S 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 0 250.20899999999983 AuxInfo=1/0/N:10,17,18,14,15,12,13,8,9,7,11,16,6,5,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35S1OOONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s2;s3s8;s6;s4s7;s7;s11;s12;s13s14;s1s4s5;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5106681 0.3355172 0.2711450 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= 10731 NPrTT= 53729 LenC2= 9869 LenP2D= 31829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.05D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1182.69830303416 -1182.75520090506 -0.056897870905 -1182.90716942962 -0.151968524552 -1182.91996518817 -0.012795758554 -1182.95480590137 -0.034840713200 -1182.95819345187 -0.003387550501 -1182.95837458140 -0.000181129533 -1182.95840985126 -0.000035269858 -1182.95841841040 -0.000008559138 -1182.95858122476 -0.000162814364 -1182.95858141253 -0.000000187763 -1182.95858167094 -0.000000258417 -1182.95858192655 -0.000000255606 -1182.95858195934 -0.000000032789 -1182.95858196127 -0.000000001934 -1182.95858196143 -0.000000000159 -1182.95858196143 0.000000000002 -1182.95858196140 0.000000000027 -1182.95858196 18 1.178115051616e+03 -5.873467483188e+03 1.964969438428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922897. 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= 24753 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= 1.07D-14 1.00D-09 XBig12= 2.92D+02 7.78D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.10D+01 1.79D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.83D-01 4.81D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.21D-04 9.88D-04. 72 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.51D-08 1.36D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.59D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.19D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.366 -16.874 170.252 8.073 -7.532 141.684 334.637 -28.986 304.356 30.436 -37.795 276.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2934.100S 2018-04-20T07:07:44.000+02:00 -88.02605 -18.80895 -18.76984 -18.76700 -14.05004 -10.02118 -10.00840 -9.97014 -9.94739 -9.94336 -9.93380 -9.92997 -9.91971 -9.91152 -9.91061 -9.90896 -9.90753 -9.88611 -7.62817 -5.65227 -5.64368 -5.63926 -0.99664 -0.98229 -0.89338 -0.88079 -0.78355 -0.72420 -0.70199 -0.68012 -0.67859 -0.65629 -0.63781 -0.61689 -0.57367 -0.56843 -0.55865 -0.52522 -0.50182 -0.47963 -0.45676 -0.44060 -0.43691 -0.42775 -0.42415 -0.42275 -0.41353 -0.40095 -0.38923 -0.38098 -0.37154 -0.36783 -0.35818 -0.35559 -0.34905 -0.34119 -0.33871 -0.33422 -0.33033 -0.31996 -0.31488 -0.29906 -0.29118 -0.27662 -0.24130 -0.22998 -0.22179 -0.21577 -0.21298 -0.18537 -0.17519 -0.04714 -0.04099 -0.03574 0.03274 0.05282 0.06339 0.07024 0.07676 0.08534 0.09237 0.09992 0.10292 0.11592 0.12453 0.13047 0.13683 0.13902 0.13936 0.14619 0.14795 0.15046 0.15379 0.15891 0.16818 0.17511 0.18308 0.18501 0.19181 0.19468 0.19771 0.20598 0.20978 0.22145 0.23067 0.24040 0.24606 0.25580 0.25741 0.26843 0.27482 0.27716 0.27834 0.29100 0.29631 0.30296 0.30739 0.31659 0.32388 0.33202 0.34198 0.35756 0.36160 0.36740 0.37289 0.37925 0.38253 0.38869 0.39321 0.39885 0.40653 0.41447 0.43392 0.43788 0.44324 0.44658 0.46458 0.47336 0.49160 0.49548 0.50984 0.52440 0.54918 0.55993 0.56700 0.60321 0.61151 0.61942 0.62331 0.63806 0.66403 0.67596 0.68563 0.70873 0.71629 0.74376 0.75571 0.76264 0.78419 0.83242 0.86655 0.87157 0.89618 0.90492 0.90856 0.91902 0.92873 0.94840 0.96609 0.98320 0.98718 0.99641 1.02478 1.02770 1.04115 1.05051 1.06811 1.07563 1.09158 1.10418 1.11447 1.11979 1.13227 1.14095 1.15162 1.18684 1.19822 1.21162 1.22549 1.23725 1.26417 1.28762 1.30363 1.33613 1.34886 1.43710 1.49177 1.73029 1.77333 1.81631 5.18916 5.21433 5.23042 7.44119 22.29195 22.40205 22.48870 22.52560 22.53518 22.56602 22.58508 22.58862 22.61652 22.63778 22.67440 22.69776 22.78742 31.47742 41.53762 41.56243 41.57437 191.68127 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.024889 -0.283389 -0.265784 -0.297860 -0.039609 0.178407 0.263765 -0.311950 -0.339630 -0.734038 0.257158 -0.348883 -0.314684 -0.237648 -0.216822 -0.164322 -0.608383 -0.612054 0.213493 0.223928 0.231732 0.246378 0.241614 0.238900 0.235402 0.275710 0.258927 0.229304 0.231078 0.254055 0.218711 0.266021 0.235738 0.229331 0.270292 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 18 S O O O N C C C C C C C C C C C C C -0.024889 -0.283389 -0.265784 -0.297860 -0.039609 0.178407 0.263765 0.125471 0.138480 -0.018122 0.257158 -0.073173 -0.055757 -0.008345 0.014257 -0.164322 0.130405 0.123307 0.00000 4.33788757e-01 -4.51178222e-01 5.08736983e-01 1.95366161e+02 -1.68744369e+01 1.70251981e+02 8.07297430e+00 -7.53162606e+00 1.41683706e+02 -11.5839 -4.4796 -0.0017 -0.0011 -0.0008 7.4332 30.4251 40.4445 46.2937 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 30.1134 40.2366 45.7207 56.4988 74.8273 85.0682 93.5487 110.2625 113.0469 171.0085 182.0713 200.4346 205.4887 235.1044 249.2351 291.9416 306.1267 317.2588 338.8483 381.5627 421.5781 450.1624 482.0950 506.1358 520.6496 581.3442 586.8590 613.4773 635.7125 647.9589 670.3890 716.4592 749.7059 771.8633 783.9851 812.7904 838.1914 849.7216 876.3483 915.8232 936.2443 958.8059 961.8822 983.7245 994.3847 1030.9191 1055.0387 1057.3512 1066.8858 1088.9309 1090.3942 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