Gaussian 09 GINC-KIMIK2072 CBGUSER 000086451 EM64L-G09RevD.01 17-Jun-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 274.18579999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,19,13,12,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:30SO1O1OO1O1O1NCCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s9s10;s4s5s9;s1;s13;s13;s14;s15;s4;s8s16s17;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21094.inp" -scrdir="/scratch/" chk=000086451.chk nprocshared=4 mem=3GB #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 000086451 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 4 5 6 7 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 2 3 9 13 12 18 12 8 8 19 10 11 12 11 20 21 22 23 14 15 16 24 17 25 19 26 19 27 28 29 30 1.4527 1.4536 1.8536 1.7462 1.3634 1.4311 1.2236 1.2548 1.255 1.4197 1.4845 1.4846 1.4408 1.5006 1.0818 1.0855 1.085 1.0827 1.3948 1.3948 1.3949 1.0864 1.3949 1.0864 1.3948 1.087 1.395 1.0869 1.0941 1.0943 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 12 6 6 7 1 1 1 10 11 9 9 11 11 20 9 9 10 10 22 4 4 5 1 1 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 4 28 28 29 8 8 16 1 1 1 1 1 1 4 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 9 13 9 13 13 18 7 19 19 10 11 12 12 12 20 21 20 21 21 22 23 22 23 23 5 9 9 14 15 15 16 24 24 17 25 25 19 26 26 19 27 27 28 29 30 29 30 30 16 17 17 121.2642 106.6813 108.2565 105.2156 109.4089 104.765 115.4421 122.0092 118.9931 118.9977 110.1032 110.0821 116.5603 123.6645 123.6741 121.8799 118.0694 118.2323 117.1213 112.3335 118.7927 120.7524 116.9138 118.2922 112.6854 126.4122 109.5303 124.0576 119.9996 120.0071 119.9933 120.0075 121.199 118.7925 120.0087 121.2681 118.7222 119.9992 117.974 122.0267 119.9913 117.9895 122.0191 110.2431 110.2237 108.124 110.715 108.7416 108.7267 119.9924 120.0075 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 13 13 13 2 2 3 3 9 9 18 18 12 12 12 6 6 7 7 1 1 12 12 1 1 12 12 1 1 10 10 11 11 20 20 21 21 1 1 15 15 1 1 14 14 13 13 24 24 13 13 25 25 14 14 26 26 15 15 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 10 11 12 10 11 12 10 11 12 14 15 14 15 14 15 5 9 28 29 30 16 17 16 17 20 21 20 21 22 23 22 23 4 5 4 5 4 5 22 23 22 23 16 24 16 24 17 25 17 25 19 26 19 26 19 27 19 27 8 17 8 17 8 16 8 16 -27.2048 37.9122 -174.6533 -157.2185 -92.1015 55.333 87.4519 152.5689 -59.9966 -156.455 23.5669 -22.3762 157.6457 89.9964 -89.9817 0.0068 179.9808 61.3252 -61.1976 -179.9216 -0.0035 -179.9437 179.9791 0.0388 -3.9859 -151.0014 140.6869 -6.3286 151.55 4.506 6.8974 -140.1466 -97.3531 82.6216 120.0259 -59.9993 45.2402 -134.785 -138.4655 1.3914 0.9633 140.8202 -179.9804 -0.3391 -0.0022 179.6391 179.9831 0.3539 0.005 -179.6242 0.0022 179.9107 -179.6477 0.2608 -0.0078 -179.9205 179.6308 -0.2818 -179.9453 -0.005 0.1501 -179.9097 179.9481 0.0078 -0.1429 179.9168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8695 LenP2D= 28028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.15D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00327 0.00972 0.01260 0.01381 0.01798 0.01949 0.02144 0.02146 0.02157 0.02159 0.02161 0.02172 0.02183 0.02263 0.02382 0.02495 0.03226 0.03503 0.03955 0.04192 0.04301 0.07968 0.08888 0.09606 0.10104 0.10350 0.10708 0.10787 0.11090 0.13101 0.14059 0.15404 0.15599 0.15965 0.16002 0.16058 0.16068 0.16233 0.16902 0.17887 0.18166 0.19326 0.20681 0.22054 0.22875 0.23541 0.24614 0.25005 0.25049 0.25207 0.25484 0.25923 0.26110 0.26763 0.30432 0.33634 0.34296 0.34335 0.34533 0.34803 0.35163 0.35199 0.35266 0.35347 0.35411 0.35742 0.35943 0.37113 0.39797 0.42037 0.42161 0.42442 0.45150 0.46230 0.46503 0.46777 0.47988 0.50956 0.55508 0.79843 0.81460 0.91378 0.93969 RFO step: Lambda=-3.13914491D-07. 1 2 0.00124317 0.00000065 0.00000044 0.00000024 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 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 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 3.10230 3.07210 3.66213 3.59653 2.62934 2.81098 2.36735 2.43677 2.43756 2.81639 2.90827 2.89906 2.81751 2.87768 2.06858 2.06538 2.06326 2.06857 2.65457 2.65483 2.66477 2.06448 2.66525 2.06843 2.66961 2.06479 2.66837 2.06498 2.08333 2.08275 2.07552 2.11515 1.80095 1.84418 1.90966 1.89815 1.88341 2.01556 2.16989 2.05686 2.05644 2.00717 1.97032 1.97736 2.13741 2.15655 2.02828 2.02094 2.02788 2.08949 2.03633 2.01681 2.02444 2.08883 2.02767 2.03930 2.15816 1.93274 2.19203 2.07165 2.03956 2.16866 2.05395 2.10226 2.12697 2.05867 2.09659 2.12745 2.07208 2.12310 2.08800 2.06732 2.12704 2.08878 1.92171 1.91700 1.82635 1.91064 1.94384 1.94294 2.06958 2.06828 2.14529 -0.49149 0.65397 -3.07004 -2.76533 -1.61987 0.93930 1.45526 2.60072 -1.12330 -2.81602 0.24187 -0.52011 2.53777 1.54985 -1.67545 0.00111 -3.11762 1.03030 -1.07499 3.12097 -0.00367 -3.13580 3.13960 0.00748 -0.06378 -2.55130 2.45779 -0.02973 2.48617 0.00464 -0.00405 -2.48558 -2.92552 0.23948 0.82665 -2.29154 -0.43759 2.72740 -2.60210 0.00261 -0.00234 2.60237 3.07531 -0.06760 0.02408 -3.11882 -3.08296 0.02643 -0.03021 3.07917 -0.00073 3.13924 -3.14099 -0.00102 0.01262 -3.13922 -3.09616 0.03519 3.13584 -0.01566 -0.00417 3.12751 3.14121 0.00952 0.00963 -3.12206 0.00000 0.00025 0.00008 -0.00001 0.00006 0.00004 0.00002 -0.00007 -0.00008 0.00001 -0.00004 0.00005 -0.00005 0.00007 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00002 0.00001 0.00000 -0.00001 -0.00009 -0.00008 0.00004 0.00005 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00004 0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00007 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00046 0.00031 -0.00016 -0.00010 0.00018 0.00001 -0.00012 -0.00010 -0.00005 -0.00030 -0.00021 -0.00035 0.00000 -0.00007 0.00000 -0.00006 -0.00004 -0.00005 -0.00004 0.00002 -0.00003 0.00005 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 -0.00006 -0.00004 -0.00001 0.00018 -0.00015 -0.00004 -0.00008 -0.00025 0.00040 0.00000 0.00001 -0.00003 0.00002 -0.00046 -0.00027 0.00017 0.00027 0.00008 0.00009 -0.00010 0.00000 -0.00010 0.00008 0.00007 -0.00010 0.00013 -0.00024 0.00012 -0.00002 0.00008 -0.00006 -0.00003 -0.00013 0.00016 -0.00006 -0.00004 0.00010 -0.00015 0.00014 0.00001 -0.00003 -0.00002 0.00005 0.00005 -0.00001 -0.00003 -0.00005 -0.00013 -0.00012 0.00024 0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00004 -0.00013 -0.00011 -0.00012 -0.00020 -0.00019 0.00000 -0.00009 -0.00007 -0.00129 -0.00126 -0.00126 -0.00123 -0.00126 -0.00124 -0.00017 0.00000 0.00023 0.00004 0.00016 0.00057 0.00049 0.00034 0.00027 -0.00001 -0.00014 0.00000 -0.00013 0.00029 0.00011 0.00026 0.00008 -0.00120 -0.00103 -0.00101 -0.00084 -0.00131 -0.00114 0.00010 0.00013 0.00010 0.00013 -0.00006 0.00001 -0.00007 0.00000 0.00015 0.00037 0.00016 0.00038 -0.00005 -0.00013 -0.00012 -0.00020 -0.00012 -0.00015 -0.00035 -0.00037 0.00001 0.00008 0.00009 0.00017 0.00008 0.00001 0.00010 0.00003 -0.00006 0.00022 0.00052 -0.00019 0.00009 0.00007 0.00005 -0.00001 -0.00002 0.00007 -0.00004 0.00018 0.00006 0.00025 0.00006 0.00001 0.00003 0.00005 0.00009 0.00003 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 0.00000 0.00003 0.00002 0.00002 0.00004 0.00003 0.00007 0.00002 0.00002 -0.00025 0.00016 -0.00008 0.00003 0.00004 -0.00008 -0.00021 -0.00043 -0.00006 0.00048 0.00018 -0.00015 0.00007 -0.00014 -0.00007 0.00017 0.00000 0.00003 0.00007 0.00008 -0.00008 -0.00019 0.00014 0.00005 -0.00002 0.00015 -0.00013 0.00004 0.00008 -0.00011 0.00010 -0.00004 -0.00007 0.00005 -0.00006 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00006 0.00002 0.00004 0.00006 0.00001 -0.00007 0.00055 0.00044 0.00006 0.00046 0.00035 -0.00003 0.00066 0.00055 0.00017 0.00005 0.00001 -0.00007 -0.00012 -0.00010 -0.00014 -0.00004 -0.00018 0.00046 0.00055 0.00049 0.00028 0.00031 0.00067 0.00070 -0.00030 -0.00050 0.00001 -0.00018 -0.00003 0.00007 0.00052 0.00062 0.00084 0.00069 0.00058 0.00043 0.00017 0.00002 -0.00018 -0.00007 -0.00020 -0.00009 -0.00006 -0.00014 -0.00002 -0.00011 0.00023 -0.00010 0.00019 -0.00014 -0.00011 0.00008 -0.00003 0.00017 -0.00022 -0.00007 0.00012 0.00027 0.00011 0.00008 -0.00008 -0.00011 0.00006 0.00009 -0.00008 -0.00005 0.00024 0.00067 0.00083 -0.00035 -0.00002 0.00025 0.00006 -0.00013 -0.00013 0.00003 -0.00033 -0.00003 -0.00028 0.00025 -0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00003 0.00021 -0.00008 -0.00002 -0.00006 -0.00050 0.00056 -0.00008 0.00005 0.00001 -0.00006 -0.00067 -0.00070 0.00011 0.00075 0.00027 -0.00005 -0.00004 -0.00014 -0.00017 0.00025 0.00008 -0.00007 0.00019 -0.00016 0.00004 -0.00021 0.00022 -0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00005 0.00010 -0.00005 0.00002 -0.00008 0.00005 0.00006 -0.00004 -0.00002 -0.00008 -0.00011 -0.00010 0.00018 0.00005 0.00005 0.00005 -0.00002 -0.00003 0.00051 0.00031 -0.00005 0.00034 0.00014 -0.00022 0.00066 0.00046 0.00010 -0.00124 -0.00126 -0.00133 -0.00135 -0.00137 -0.00139 -0.00020 -0.00018 0.00069 0.00059 0.00065 0.00085 0.00081 0.00102 0.00098 -0.00032 -0.00064 0.00001 -0.00031 0.00026 0.00018 0.00078 0.00070 -0.00036 -0.00034 -0.00043 -0.00041 -0.00114 -0.00112 -0.00007 0.00007 -0.00010 0.00004 -0.00012 -0.00014 -0.00009 -0.00011 0.00038 0.00026 0.00035 0.00024 -0.00016 -0.00005 -0.00015 -0.00004 -0.00034 -0.00022 -0.00023 -0.00010 0.00012 0.00016 0.00002 0.00006 0.00014 0.00010 0.00002 -0.00003 3.10253 3.07278 3.66296 3.59618 2.62933 2.81122 2.36741 2.43664 2.43744 2.81641 2.90794 2.89903 2.81723 2.87793 2.06856 2.06539 2.06323 2.06858 2.65460 2.65482 2.66479 2.06445 2.66530 2.06841 2.66962 2.06479 2.66833 2.06499 2.08330 2.08273 2.07555 2.11536 1.80087 1.84415 1.90960 1.89765 1.88397 2.01549 2.16994 2.05686 2.05638 2.00650 1.96962 1.97747 2.13816 2.15682 2.02823 2.02090 2.02774 2.08932 2.03658 2.01688 2.02438 2.08902 2.02751 2.03933 2.15795 1.93296 2.19202 2.07159 2.03958 2.16869 2.05393 2.10230 2.12696 2.05862 2.09669 2.12740 2.07211 2.12303 2.08805 2.06738 2.12701 2.08876 1.92163 1.91689 1.82625 1.91082 1.94388 1.94299 2.06963 2.06826 2.14526 -0.49098 0.65428 -3.07009 -2.76499 -1.61973 0.93908 1.45592 2.60117 -1.12320 -2.81725 0.24061 -0.52145 2.53642 1.54849 -1.67684 0.00091 -3.11781 1.03100 -1.07440 3.12162 -0.00283 -3.13499 3.14062 0.00846 -0.06409 -2.55193 2.45781 -0.03004 2.48643 0.00482 -0.00327 -2.48488 -2.92588 0.23914 0.82622 -2.29195 -0.43873 2.72628 -2.60217 0.00268 -0.00244 2.60241 3.07519 -0.06773 0.02399 -3.11893 -3.08258 0.02669 -0.02986 3.07941 -0.00089 3.13919 -3.14114 -0.00105 0.01228 -3.13944 -3.09639 0.03509 3.13596 -0.01550 -0.00415 3.12757 3.14135 0.00962 0.00965 -3.12208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000033 0.004340 0.001243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.132692e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 7 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 2 3 9 13 12 18 12 8 8 19 10 11 12 11 20 21 22 23 14 15 16 24 17 25 19 26 19 27 28 29 30 1.6417 1.6257 1.9379 1.9032 1.3914 1.4875 1.2527 1.2895 1.2899 1.4904 1.539 1.5341 1.491 1.5228 1.0946 1.093 1.0918 1.0946 1.4047 1.4049 1.4101 1.0925 1.4104 1.0946 1.4127 1.0926 1.412 1.0927 1.1025 1.1021 1.0983 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 9 12 6 6 7 1 1 1 10 11 9 9 11 11 20 9 9 10 10 22 4 4 5 1 1 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 4 28 28 29 8 8 16 1 1 1 1 1 1 4 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 9 13 9 13 13 18 7 19 19 10 11 12 12 12 20 21 20 21 21 22 23 22 23 23 5 9 9 14 15 15 16 24 24 17 25 25 19 26 26 19 27 27 28 29 30 29 30 30 16 17 17 121.189 103.187 105.6635 109.4155 108.756 107.9117 115.4833 124.3256 117.8492 117.8251 115.0024 112.8909 113.2944 122.4646 123.5611 116.2121 115.7911 116.189 119.7189 116.6731 115.5545 115.9919 119.6809 116.1772 116.8431 123.6537 110.7379 125.594 118.6967 116.858 124.2552 117.6828 120.4507 121.8665 117.9533 120.1258 121.8941 118.7216 121.6449 119.6335 118.4485 121.8707 119.6783 110.1056 109.836 104.6424 109.4716 111.3736 111.3225 118.5779 118.5036 122.9161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 3 13 13 13 2 2 3 3 9 9 18 18 12 12 12 6 6 7 7 1 1 12 12 1 1 12 12 1 1 10 10 11 11 20 20 21 21 1 1 15 15 1 1 14 14 13 13 24 24 13 13 25 25 14 14 26 26 15 15 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 10 11 12 10 11 12 10 11 12 14 15 14 15 14 15 5 9 28 29 30 16 17 16 17 20 21 20 21 22 23 22 23 4 5 4 5 4 5 22 23 22 23 16 24 16 24 17 25 17 25 19 26 19 26 19 27 19 27 8 17 8 17 8 16 8 -28.1604 37.4696 -175.9006 -158.4419 -92.8119 53.8179 83.38 149.01 -64.3602 -161.3459 13.858 -29.8004 145.4035 88.7999 -95.9962 0.0638 -178.6266 59.0321 -61.5925 178.8184 -0.2104 -179.6681 179.8861 0.4284 -3.6541 -146.1786 140.8211 -1.7033 142.4471 0.2659 -0.232 -142.4132 -167.6197 13.7209 47.3638 -131.2956 -25.072 156.2686 -149.0893 0.1497 -0.1341 149.1049 176.2022 -3.873 1.3799 -178.6953 -176.6404 1.5141 -1.7311 176.4234 -0.0418 179.8654 -179.9655 -0.0582 0.723 -179.864 -177.3969 2.0161 179.6703 -0.8974 -0.2389 179.1934 179.9781 0.5454 0.5519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.18579999999986 AuxInfo=1/0/N:18,16,17,14,15,10,11,19,13,12,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:30SO1O1OO1O1O1NCCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s9s10;s4s5s9;s1;s13;s13;s14;s15;s4;s8s16s17;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452651 0.000000 1.453557 2.532728 0.000000 3.517583 4.656910 3.336146 0.000000 3.475066 4.647342 3.928342 2.310109 0.000000 6.654880 7.426215 7.067908 8.088039 6.264588 0.000000 6.655347 7.043036 7.451781 8.624810 6.669971 2.195154 0.000000 5.955700 6.557666 6.582943 7.736447 5.864093 1.254777 1.254950 0.000000 1.853603 2.663057 2.638736 2.290920 2.355354 7.343536 7.343786 6.673284 0.000000 2.744257 2.856934 3.879787 3.487420 3.161924 7.874197 7.476078 7.033111 1.484451 0.000000 2.744008 2.923909 3.404266 2.887727 3.607810 8.766249 8.604206 8.026762 1.484578 1.500568 0.000000 2.810718 3.957839 3.140446 1.363425 1.223581 7.065152 7.403903 6.597596 1.440814 2.578906 2.579133 0.000000 1.746208 2.597835 2.617061 4.352544 3.356762 4.941032 4.941401 4.209492 2.852176 3.531976 4.106297 3.316063 0.000000 2.725893 3.849696 2.973421 4.449385 3.349932 4.121451 4.721479 3.713793 3.629711 4.580064 5.030285 3.563638 1.394845 0.000000 2.725966 2.951388 3.868783 5.446627 4.122120 4.721419 4.122082 3.714061 3.629632 3.774572 4.711678 4.253321 1.394811 2.415831 0.000000 4.024126 4.985351 4.353365 5.600934 4.111061 2.727348 3.569766 2.437347 4.822269 5.590362 6.251733 4.636540 2.416044 1.394857 2.789696 0.000000 4.024232 4.329447 5.007900 6.421916 4.761501 3.569887 2.727936 2.437711 4.822284 4.952040 5.998408 5.185557 2.416078 2.789732 1.394913 2.416062 0.000000 4.756154 6.001858 4.418115 1.431143 2.721990 8.298216 9.108255 8.139615 3.615949 4.744980 4.272422 2.362967 5.297628 5.063935 6.415464 6.026213 7.199472 0.000000 4.536034 5.178419 5.202943 6.487830 4.756596 2.305817 2.306016 1.419666 5.319207 5.746743 6.665041 5.347180 2.789826 2.415913 2.416044 1.394811 1.395017 7.029148 0.000000 2.816944 2.446646 4.149921 4.457965 3.952412 7.794635 7.136084 6.832512 2.251673 1.081769 2.226587 3.483440 3.456106 4.703399 3.361006 5.625972 4.563509 5.742155 5.568090 0.000000 3.713889 3.916996 4.800954 3.730378 3.121988 8.115713 7.681220 7.294284 2.213217 1.085498 2.217009 2.806808 4.242404 5.159235 4.365979 6.025101 5.361538 4.788853 6.112773 1.800265 0.000000 3.719485 3.998244 4.169066 2.767900 3.852427 9.520934 9.443828 8.840143 2.221000 2.214244 1.085005 2.819929 5.033954 5.822918 5.682538 7.030118 6.914357 3.998733 7.508227 3.080906 2.486601 0.000000 2.796534 2.560537 3.352870 3.656354 4.540403 9.243259 9.011912 8.462403 2.240504 2.227981 1.082666 3.473507 4.378736 5.403609 4.954097 6.677896 6.319714 5.070627 7.068550 2.525550 3.092431 1.804299 0.000000 2.890110 4.204754 2.617245 3.967963 3.315415 4.763165 5.672203 4.576811 3.685463 4.894613 5.054107 3.384397 2.166942 1.086353 3.408238 2.141367 3.875901 4.437966 3.392088 5.196467 5.489358 5.735763 5.427246 0.000000 2.891482 2.600464 4.220741 5.779456 4.616693 5.671671 4.762976 4.576473 3.686338 3.453912 4.472536 4.593666 2.167630 3.408687 1.086350 3.875841 2.140653 6.888330 3.391761 2.765859 4.077566 5.479238 4.597896 4.320440 0.000000 4.858860 5.929810 4.942314 5.990234 4.570169 2.460199 3.946100 2.698579 5.580797 6.472030 7.039924 5.174469 3.387020 2.133004 3.876230 1.087026 3.414388 6.184835 2.176061 6.606333 6.859011 7.742042 7.502017 2.427997 4.962501 0.000000 4.859076 4.919218 5.951749 7.321099 5.589664 3.946233 2.460832 2.698915 5.580922 5.459992 6.632714 6.037705 3.387063 3.876176 2.133145 3.414218 1.086929 8.130281 2.176089 4.920978 5.786850 7.552766 6.922926 4.962463 2.427095 4.335958 0.000000 5.370586 6.550263 5.267037 2.080607 2.724121 8.519581 9.245530 8.346312 3.977251 4.845385 4.572292 2.663628 5.784616 5.601033 6.750091 6.432993 7.455062 1.094146 7.313393 5.883696 4.640265 4.169343 5.498253 5.116682 7.181061 6.603150 8.311281 0.000000 4.786660 6.157334 4.334877 2.080452 2.722129 7.548677 8.568335 7.520799 3.976231 5.226663 4.904992 2.662461 5.042759 4.533729 6.215984 5.374847 6.853850 1.094255 6.488326 6.136809 5.341561 4.824855 5.660219 3.804833 6.842731 5.380713 7.836556 1.800431 0.000000 5.407876 6.596509 4.861717 2.053478 3.792631 9.247456 10.124219 9.126194 4.343607 5.478264 4.750734 3.272469 6.143406 5.912068 7.323970 6.932703 8.170262 1.093248 7.997615 6.484778 5.569570 4.337024 5.425953 5.180681 7.763377 7.044815 9.120007 1.777923 1.777846 0.000000 0.6358638 0.2072083 0.1825621 -18.77225 -18.76357 -14.23188 -10.05593 -9.99852 -9.97562 -9.96928 -9.96378 -9.96214 -9.96145 -9.96034 -9.95972 -9.93358 -9.93145 -7.93635 -5.95659 -5.95306 -5.95117 -1.16171 -1.10162 -1.05760 -0.99079 -0.98342 -0.97799 -0.86078 -0.85806 -0.79918 -0.73894 -0.72506 -0.70866 -0.65565 -0.61101 -0.60911 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22756 0.97518 1.00586 1.14295 0.45200 1.79987 1.79996 1.80018 0.20835 0.20737 0.20801 0.75090 0.75326 0.75182 0.50065 0.28007 0.35483 1.13253 0.85905 0.95557 1.03211 1.24474 0.95325 1.21271 0.45497 0.26287 0.45305 1.13254 0.85904 0.95632 1.03658 1.21165 1.16679 1.02748 0.42461 0.42667 0.30456 1.13235 0.85928 0.95390 0.87379 1.16494 1.06153 1.21804 0.32716 0.20183 0.41058 1.13249 0.85915 0.97534 0.85214 1.09453 1.26371 1.03621 0.29525 0.36029 0.33406 1.13268 0.85887 0.98717 0.92226 1.29028 0.94591 1.08026 0.40262 0.22877 0.33984 1.13268 0.85887 0.98710 0.92215 1.19456 1.13201 0.99000 0.35026 0.33156 0.29036 1.15951 0.83050 0.89818 0.58123 1.02265 0.97377 0.97778 0.18286 0.12911 0.21095 1.17409 0.81387 0.72838 0.55349 0.91923 0.89433 0.88951 0.08900 0.06816 -0.00891 1.17415 0.81434 0.73489 0.59363 0.90214 0.93405 0.87951 0.16290 0.20797 0.11919 1.17416 0.81433 0.73629 0.59118 0.86599 0.94113 0.90487 0.08560 0.20117 0.18710 1.17445 0.81381 0.80023 0.19692 0.81072 0.92189 0.78080 0.08582 0.03360 0.15034 1.17426 0.81380 0.74989 0.54156 0.86398 0.91934 0.87830 -0.03842 0.06649 0.10750 1.17436 0.81398 0.75679 0.54230 0.92093 0.87665 0.82920 0.01577 0.08211 0.19528 1.17436 0.81398 0.75560 0.53887 0.90544 0.90729 0.81545 -0.03453 0.18746 0.13306 1.17435 0.81401 0.75720 0.55506 0.90916 0.90720 0.81439 0.08229 0.17147 0.15839 1.17435 0.81401 0.75677 0.55514 0.92370 0.87832 0.82878 0.11824 0.11364 0.18724 1.17427 0.81432 0.75157 0.65880 0.99132 0.69169 0.98849 0.20539 0.04603 0.19164 1.17431 0.81394 0.77467 0.30719 0.81185 0.92177 0.88432 -0.04085 -0.10001 0.04514 0.51139 0.20107 0.51379 0.22433 0.51300 0.21461 0.51130 0.19173 0.51114 0.20354 0.51160 0.20624 0.50859 0.19313 0.50872 0.19236 0.51380 0.24499 0.51346 0.24453 0.51480 0.23878 -4.0667 1.4723 -2.0296 4.7776 -131.8755 -114.4371 -121.0632 -15.7883 12.4456 10.1497 -9.4169 8.0215 1.3954 -15.7883 12.4456 10.1497 -153.7196 70.3987 -34.5449 -8.0415 10.6388 -10.6787 27.6864 11.6431 -7.5783 -8.3837 -6044.2675 -1481.7346 -716.3505 -258.0815 188.8027 -190.5607 58.7236 64.1282 18.4791 -1051.7672 -1027.5895 -352.2655 -3.1775 -12.9615 -11.1229 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 0 274.18579999999986 AuxInfo=1/0/N:18,16,17,14,15,10,11,19,13,12,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:30SO1O1OO1O1O1NCCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s9s10;s4s5s9;s1;s13;s13;s14;s15;s4;s8s16s17;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641665 0.000000 1.625688 2.846419 0.000000 4.116857 5.179540 4.551542 0.000000 3.098709 4.628170 3.240988 2.331790 0.000000 6.835948 7.640262 7.295347 8.630800 6.662114 0.000000 6.825962 7.161811 7.681463 9.014435 7.374294 2.280893 0.000000 6.132898 6.731173 6.816084 8.215316 6.395795 1.289481 1.289904 0.000000 1.937917 2.811075 2.914259 2.372354 2.442663 7.700374 7.720317 7.040391 0.000000 2.940257 3.057448 4.250102 2.997500 3.707968 8.250479 7.889420 7.429590 1.538992 0.000000 2.902051 3.070779 3.743909 2.886655 3.803967 9.145502 8.976918 8.403740 1.534118 1.522802 0.000000 2.874668 4.149515 3.340550 1.391387 1.252748 7.503452 7.902969 7.063249 1.490962 2.656092 2.665606 0.000000 1.903201 2.829195 2.873104 4.895661 3.295208 4.966539 4.967275 4.231977 3.105856 3.836017 4.404483 3.563501 0.000000 2.857085 4.102909 3.195110 5.127186 3.050541 4.179920 4.811064 3.786486 3.859529 4.838101 5.313638 3.788396 1.404736 0.000000 2.830506 3.018214 4.060073 5.809552 4.498689 4.807272 4.177874 3.783411 3.908370 4.138220 4.996186 4.595038 1.404878 2.483672 0.000000 4.165271 5.207079 4.561068 6.219019 4.147407 2.770338 3.651562 2.496238 5.105593 5.895872 6.570264 4.962259 2.408794 1.410135 2.852118 0.000000 4.149556 4.407265 5.206401 6.789554 5.302067 3.650097 2.768133 2.494716 5.141942 5.335422 6.315857 5.600294 2.412565 2.858185 1.410389 2.481442 0.000000 5.299621 6.532262 5.500274 1.487504 2.742082 8.889507 9.561013 8.669233 3.747138 4.423621 4.359951 2.435076 5.818671 5.725821 6.810739 6.666515 7.614788 0.000000 4.642747 5.298803 5.376857 6.936619 5.124660 2.383165 2.383218 1.490367 5.607149 6.072850 6.965356 5.721252 2.741624 2.428749 2.424965 1.412699 1.412041 7.521594 0.000000 2.946345 2.561945 4.456644 4.054430 4.414662 8.047259 7.414588 7.099147 2.248321 1.094644 2.233498 3.525692 3.656385 4.865303 3.614946 5.819501 4.823138 5.457153 5.769635 0.000000 3.867051 4.116806 5.123593 2.769362 3.892270 8.465529 8.126477 7.688516 2.242036 1.092952 2.272369 2.828328 4.485571 5.337671 4.738566 6.273199 5.769530 4.043057 6.428862 1.861964 0.000000 3.815425 4.132640 4.394175 2.557764 4.045147 9.912990 9.868784 9.245086 2.233985 2.271034 1.091829 2.841029 5.302391 6.060074 5.987093 7.328530 7.267113 3.921028 7.823853 3.154107 2.605270 0.000000 2.881337 2.585979 3.637187 3.920235 4.544476 9.495718 9.215431 8.693392 2.241349 2.233356 1.094639 3.536069 4.583232 5.615716 5.085164 6.897675 6.473875 5.372179 7.230502 2.488804 3.155345 1.862705 0.000000 2.964213 4.453425 2.800548 4.778277 2.520570 4.864074 5.794187 4.685283 3.814064 5.048391 5.265191 3.463682 2.173083 1.092477 3.461198 2.192856 3.950110 5.229511 3.435257 5.275045 5.540574 5.873341 5.608435 0.000000 2.912798 2.501221 4.324695 6.008096 5.058103 5.793244 4.865699 4.685421 3.911419 3.827712 4.699803 4.894864 2.171482 3.460226 1.094566 3.945284 2.195124 7.169567 3.434094 3.066753 4.513893 5.752077 4.641784 4.340811 0.000000 5.046459 6.205331 5.203374 6.731330 4.546919 2.422451 3.970435 2.689953 5.901399 6.789907 7.405122 5.535062 3.416909 2.190678 3.944151 1.092638 3.458071 6.963662 2.171638 6.807655 7.100666 8.082495 7.783558 2.560156 5.037451 0.000000 5.023128 5.004925 6.170875 7.636537 6.306156 3.968774 2.419825 2.688589 5.957243 5.925863 7.008150 6.514498 3.421289 3.950298 2.193351 3.458565 1.092741 8.497574 2.171613 5.274268 6.312244 7.985933 7.118698 5.042449 2.565884 4.338607 0.000000 5.507734 6.793699 5.827062 2.134364 2.710479 8.174600 8.910494 8.020447 4.086227 4.693826 4.945938 2.718086 5.657599 5.426875 6.576825 6.173966 7.201232 1.102453 6.993695 5.635835 4.218093 4.683251 5.977139 5.016015 7.043008 6.393361 8.058614 0.000000 5.409859 6.767573 5.278588 2.130732 2.740721 9.032293 9.901145 8.913086 4.107401 5.065087 4.762952 2.732347 6.004149 5.751485 7.147630 6.740736 7.961990 1.102146 7.753655 6.080786 4.872044 4.317180 5.666825 5.069472 7.576921 6.936364 8.918449 1.800051 0.000000 6.143679 7.237288 6.399828 2.060329 3.805356 9.876698 10.466425 9.627991 4.431283 4.851734 4.736742 3.311064 6.769972 6.771448 7.684407 7.705077 8.514382 1.098320 8.495025 5.921620 4.320849 4.095319 5.767333 6.310782 7.951955 8.021433 9.345584 1.817770 1.816963 0.000000 0.5833735 0.1865851 0.1646709 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= 213 213 213 214 215 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8545 LenP2D= 27171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.27D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1327.61638515198 -1327.74831392127 -0.131928769289 -1325.73012717096 2.018186750307 -1328.08550382218 -2.355376651217 -1328.22160345202 -0.136099629846 -1327.93424403149 0.287359420533 -1328.32950129131 -0.395257259823 -1328.35100643259 -0.021505141276 -1328.35356932999 -0.002562897401 -1328.35569213196 -0.002122801974 -1328.35576454859 -0.000072416629 -1328.35576978183 -0.000005233236 -1328.35577132564 -0.000001543812 -1328.35580166950 -0.000030343861 -1328.35580163033 0.000000039170 -1328.35580168794 -0.000000057609 -1328.35580173075 -0.000000042814 -1328.35580210235 -0.000000371594 -1328.35580213455 -0.000000032200 -1328.35580213549 -0.000000000944 -1328.35580213561 -0.000000000122 -1328.35580213559 0.000000000019 -1328.35580213561 -0.000000000018 -1328.35580214 23 1.325731919841e+03 -6.421236236988e+03 2.117661909907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59996369e+00 5.79257529e-01 -7.98511645e-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 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024088222 0.085081961 -0.084801108 -0.011738844 -0.178473604 -0.027225721 -0.049307694 0.071369364 0.157688441 -0.013621132 -0.008028050 0.007289527 0.032016128 0.033448388 -0.018356452 0.010066230 0.042719066 0.024829289 0.021662673 -0.033235216 -0.031103117 0.008454440 0.002591355 -0.001770350 0.000496661 -0.019121024 -0.004842173 0.002197331 -0.006589091 -0.036216788 -0.030424056 -0.011614251 -0.002153934 -0.014119557 -0.011836763 0.010337425 0.046918140 0.015193292 -0.011493531 -0.004790152 0.006004338 0.005043028 -0.002068391 -0.007127616 -0.005160591 -0.002206601 0.012435494 0.009973364 0.001660907 -0.013082946 -0.009343746 -0.005812848 0.024168394 0.003817883 -0.028066932 -0.008561186 0.005916003 0.006591950 -0.006018399 0.004622115 0.001271727 0.005092499 -0.004804394 -0.003425055 0.006662825 0.002482805 0.001541632 -0.005814220 0.006377801 -0.005026534 0.000648577 0.004139635 -0.003772868 -0.005178559 0.000223162 0.006254564 0.002481343 -0.000949874 0.006616318 0.001302263 -0.001733922 0.003024449 0.004443080 -0.005594036 0.005920515 0.004386080 -0.000186088 -0.004401225 -0.003347394 0.002995345 0.178473604 0.032786389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1328.44488146675 -1328.44498114130 -0.000099674551 -1328.44495347664 0.000027664664 -1328.44498302056 -0.000029543914 -1328.44498384938 -0.000000828829 -1328.44499593260 -0.000012083219 -1328.44499210096 0.000003831639 -1328.44499627512 -0.000004174153 -1328.44499622510 0.000000050021 -1328.44499631280 -0.000000087708 -1328.44499633720 -0.000000024397 -1328.44499633778 -0.000000000583 -1328.44499633783 -0.000000000046 -1328.44499633786 -0.000000000035 -1328.44499634 14 1.323306621256e+03 -6.283629832420e+03 2.050971074826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 -88.306532 -18.840393 -18.816348 -18.816244 -18.793802 -18.774397 -18.773530 -14.226808 -10.069009 -9.998511 -9.995965 -9.985848 -9.975641 -9.961886 -9.961319 -9.959579 -9.958592 -9.952253 -9.947369 -7.898402 -5.918188 -5.916298 -5.915658 -1.126015 -1.042790 -0.980796 -0.971021 -0.964526 -0.888354 -0.843169 -0.842797 -0.770060 -0.731978 -0.702602 -0.694234 -0.650089 -0.607795 -0.604234 -0.583798 -0.560365 -0.535862 -0.515643 -0.502262 -0.485859 -0.484277 -0.474847 -0.466157 -0.452177 -0.444156 -0.443255 -0.435792 -0.426557 -0.425555 -0.406333 -0.398865 -0.397524 -0.389988 -0.376403 -0.362477 -0.355440 -0.343327 -0.325672 -0.311091 -0.290538 -0.286066 -0.285027 -0.276689 -0.271829 -0.264174 -0.259725 -0.254242 -0.252569 -0.247924 -0.245627 -0.156170 -0.094293 -0.086686 -0.085821 -0.077143 -0.030972 -0.023728 -0.007814 0.020622 0.041046 0.051567 0.060158 0.064960 0.084755 0.089790 0.093796 0.105693 0.116666 0.125498 0.132219 0.140957 0.145146 0.150176 0.154528 0.167693 0.174746 0.188364 0.195644 0.198751 0.203103 0.206827 0.218579 0.230911 0.240890 0.245217 0.253606 0.255441 0.266482 0.271601 0.285308 0.292595 0.295850 0.307196 0.307880 0.314941 0.326732 0.336002 0.340682 0.347054 0.361022 0.362689 0.367557 0.373001 0.378390 0.378990 0.393936 0.409129 0.422657 0.433754 0.443618 0.449848 0.467906 0.473426 0.490008 0.503556 0.511066 0.525715 0.542527 0.559988 0.570519 0.575067 0.578269 0.591275 0.625635 0.641612 0.660611 0.662811 0.669920 0.681943 0.702539 0.717594 0.729623 0.734102 0.748155 0.756403 0.778136 0.794802 0.806702 0.807071 0.819661 0.841328 0.852285 0.869007 0.873908 0.894010 0.906571 0.932526 0.944421 0.958425 0.979754 1.000282 1.017021 1.029122 1.031433 1.044716 1.065896 1.085049 1.109724 1.144507 1.175944 1.213209 1.217265 1.237423 1.275193 1.323331 1.355378 1.406362 1.421737 1.534148 1.538129 1.636080 1.714954 1.731147 5.071054 5.149930 5.173143 7.418558 22.223959 22.317268 22.478406 22.493484 22.503225 22.529092 22.571965 22.589140 22.601585 22.669127 22.730622 31.325815 41.416561 41.432713 41.441805 41.471573 41.527382 41.540060 191.668751 121.098046 29.116002 29.116634 29.116810 29.116661 29.118833 29.119024 22.046788 15.956619 15.954896 15.954911 15.953456 15.958415 15.954432 15.954243 15.954315 15.954202 15.956861 15.956644 18.406234 17.468321 17.474351 17.475840 2.500858 2.483905 2.572791 2.820194 2.821217 2.824261 1.555010 1.610596 1.893074 1.651091 1.855524 2.149154 2.036927 2.105559 1.530801 1.355722 1.784579 1.523078 2.088981 1.839735 1.370820 1.702189 1.805728 1.980418 1.354831 1.818975 2.013565 1.860131 1.334875 1.406080 2.239446 1.793984 1.802724 1.474117 1.152763 1.163669 1.427483 1.902282 1.696930 1.530842 2.028298 1.883069 1.854884 1.588955 2.375495 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2.834205 2.815657 2.760476 2.934303 2.618517 2.777509 2.735095 2.930774 3.276909 2.955684 3.979872 4.609721 3.166866 4.855656 4.668508 5.093485 5.394158 5.362645 13.871488 13.819838 13.873532 29.781711 57.408369 57.420793 57.393093 57.409788 57.404415 57.406726 57.386639 57.388178 57.384826 57.397197 57.384424 80.066851 105.856315 105.851810 105.852627 105.849176 105.840192 105.838484 495.450072 1.323306621256D+03 PT6171S 2017-06-17T21:41:16.000+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 S O O O O O O N C C C C C C C C C C C H H H H H H H H H H H 1.040269 -0.560845 -0.546237 -0.203403 -0.203168 -0.188668 -0.189553 0.033462 -0.121147 -0.522770 -0.501807 0.231417 -0.076700 -0.207379 -0.197005 -0.343521 -0.350185 -0.513522 0.407663 0.287547 0.261884 0.272387 0.296969 0.285320 0.282161 0.298277 0.298915 0.241206 0.242009 0.246426 0.00000 -18.77440 -18.77353 -14.22681 -10.06901 -9.99851 -9.99596 -9.98585 -9.97564 -9.96189 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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 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|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 -88.30653 -18.84039 -18.81635 -18.81624 -18.79380 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22738 0.97785 1.00506 1.12861 0.63583 1.79752 1.79699 1.79678 0.20970 0.20868 0.20843 0.70087 0.70375 0.70449 0.53805 0.39314 0.34689 1.13285 0.85893 0.97688 1.01672 1.23989 0.85367 1.17163 0.50443 0.30872 0.48016 1.13288 0.85887 0.98137 1.02266 1.23204 1.18865 0.83500 0.48840 0.47975 0.28786 1.13240 0.85929 0.95193 0.89233 1.15424 1.03206 1.22887 0.34955 0.23403 0.43897 1.13253 0.85913 0.97614 0.86241 1.10103 1.23470 1.04024 0.31925 0.37294 0.33502 1.13277 0.85881 0.99286 0.93067 1.27460 0.93167 1.07694 0.40651 0.24450 0.34573 1.13277 0.85881 0.99264 0.93073 1.21302 1.10310 0.96734 0.37380 0.33767 0.28721 1.15967 0.83046 0.89555 0.64574 0.99930 0.95280 0.95517 0.19291 0.14245 0.19978 1.17434 0.81393 0.72441 0.65417 0.86427 0.85504 0.87199 0.10456 0.08147 0.04075 1.17428 0.81432 0.74308 0.61009 0.89288 0.94080 0.83039 0.16614 0.23381 0.08024 1.17427 0.81431 0.74297 0.61647 0.85765 0.94017 0.86957 0.10881 0.20583 0.13506 1.17460 0.81391 0.80401 0.20758 0.78632 0.89814 0.76615 0.07111 0.00691 0.14389 1.17450 0.81385 0.75259 0.58247 0.79227 0.89612 0.86456 0.03056 0.05643 0.10534 1.17440 0.81402 0.76016 0.55087 0.90858 0.86068 0.84027 -0.02200 0.07957 0.19586 1.17438 0.81404 0.75531 0.55547 0.89437 0.90094 0.81923 -0.01457 0.19133 0.12940 1.17438 0.81404 0.75674 0.57085 0.90203 0.89038 0.82052 0.09446 0.17943 0.15193 1.17439 0.81405 0.75670 0.56438 0.91080 0.86366 0.83781 0.11405 0.11709 0.18713 1.17438 0.81431 0.75315 0.67752 0.98209 0.65824 0.98602 0.19684 0.05228 0.20069 1.17443 0.81399 0.77255 0.36143 0.77895 0.90423 0.87981 -0.03716 -0.07399 0.02942 0.50451 0.20157 0.50852 0.21638 0.50728 0.20667 0.50388 0.19353 0.50263 0.18894 0.50407 0.19741 0.50466 0.19780 0.50469 0.19815 0.50931 0.24400 0.50892 0.23809 0.51208 0.24776 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 S O O O O O O N C C C C C C C C C C C H H H H H H H H H H H 0.878960 -0.543874 -0.507490 -0.273685 -0.233416 -0.195043 -0.197094 0.026178 -0.184925 -0.486041 -0.465110 0.327382 -0.068683 -0.162410 -0.219893 -0.354764 -0.340048 -0.495517 0.396326 0.293920 0.275101 0.286055 0.302592 0.308426 0.298521 0.297542 0.297154 0.246690 0.252982 0.240164 0.00000 -2.01193264e+00 1.07635787e+00 -1.51899027e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1138 2.7358 -3.8609 6.9672 -128.3742 -116.6380 -123.4146 -16.5394 12.8500 5.4459 -5.5652 6.1709 -0.6056 -16.5394 12.8500 5.4459 -203.9341 99.3033 -61.7270 -16.3239 20.1003 0.3796 23.9029 24.1751 -32.0716 1.8931 -6692.2101 -1598.5164 -805.5622 -237.3416 229.4629 -159.1617 49.3777 110.9757 71.5512 -1133.7550 -1160.6574 -382.0222 -9.7972 39.4335 0.3655 0 -1328.4449963 8.716E-9 6.066E-5 -4.1376129,4.5878955,-0.4502826,-12.2966382,9.553636,4.0488935 C01 [X(C11H11N1O6S1)] -2.0119326 1.0763579 -1.5189903 @ 0.000048135 -0.000164427 -0.000238440 0.000006655 0.000004842 -0.000005065 -0.000007084 0.000084633 0.000237389 -0.000040727 0.000022667 -0.000038716 -0.000005627 0.000039350 0.000010320 -0.000034446 -0.000046688 -0.000043941 -0.000057955 0.000051205 0.000027413 0.000106133 -0.000007551 0.000015032 -0.000053582 0.000236564 -0.000132668 0.000111990 -0.000020032 -0.000054938 -0.000095867 -0.000058567 0.000066726 0.000036773 -0.000152964 0.000044199 -0.000004804 -0.000031619 0.000019827 -0.000033247 0.000015761 0.000021095 -0.000029469 0.000005732 0.000005030 0.000000229 0.000001260 -0.000017905 0.000016590 0.000010293 0.000021118 0.000025285 0.000044587 0.000022585 0.000016461 0.000003803 -0.000027636 0.000007531 -0.000023972 0.000053700 -0.000022419 0.000009473 0.000017426 0.000002446 -0.000004882 0.000016227 0.000009312 -0.000012330 0.000013822 0.000020896 0.000010841 -0.000005695 0.000006767 -0.000004692 -0.000002380 -0.000006183 0.000009302 0.000002545 0.000000225 -0.000009938 -0.000004321 -0.000003301 -0.000003218 -0.000011035 -0.000001389 -0.000004275 0.000000507 -0.000019329 -0.000005160 -0.000012222 274.18579999999986 AuxInfo=1/0/N:18,16,17,14,15,10,11,19,13,12,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:30SO1O1OO1O1O1NCCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s9s10;s4s5s9;s1;s13;s13;s14;s15;s4;s8s16s17;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000086451 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H11NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.18579999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,19,13,12,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:30SO1O1OO1O1O1NCCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s9s10;s4s5s9;s1;s13;s13;s14;s15;s4;s8s16s17;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22096.inp" -scrdir="/scratch/" chk=000086451-Freq.chk nprocshared=4 mem=3GB #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 000086451 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000270 0.000070 0.042885 0.018578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.808767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.9071629806 220 512 220 74 74 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 30 30 30 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 0 274.18579999999986 AuxInfo=1/0/N:18,16,17,14,15,10,11,19,13,12,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:30SO1O1OO1O1O1NCCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s9s10;s4s5s9;s1;s13;s13;s14;s15;s4;s8s16s17;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641664 0.000000 1.625688 2.846419 0.000000 4.116858 5.179540 4.551543 0.000000 3.098709 4.628170 3.240988 2.331790 0.000000 6.835948 7.640263 7.295347 8.630800 6.662115 0.000000 6.825961 7.161811 7.681463 9.014435 7.374295 2.280894 0.000000 6.132897 6.731172 6.816084 8.215316 6.395795 1.289481 1.289904 0.000000 1.937917 2.811075 2.914260 2.372354 2.442663 7.700375 7.720317 7.040390 0.000000 2.940258 3.057448 4.250103 2.997500 3.707969 8.250480 7.889420 7.429590 1.538992 0.000000 2.902051 3.070779 3.743909 2.886655 3.803966 9.145502 8.976917 8.403739 1.534118 1.522802 0.000000 2.874667 4.149514 3.340549 1.391388 1.252748 7.503453 7.902969 7.063249 1.490961 2.656092 2.665605 0.000000 1.903200 2.829195 2.873104 4.895661 3.295208 4.966540 4.967274 4.231977 3.105856 3.836017 4.404483 3.563501 0.000000 2.857084 4.102908 3.195110 5.127186 3.050541 4.179921 4.811064 3.786485 3.859528 4.838101 5.313637 3.788396 1.404735 0.000000 2.830506 3.018214 4.060073 5.809552 4.498689 4.807272 4.177874 3.783411 3.908370 4.138220 4.996185 4.595038 1.404877 2.483671 0.000000 4.165270 5.207078 4.561068 6.219019 4.147407 2.770339 3.651563 2.496238 5.105592 5.895872 6.570263 4.962259 2.408793 1.410135 2.852117 0.000000 4.149555 4.407265 5.206401 6.789554 5.302067 3.650097 2.768133 2.494716 5.141942 5.335422 6.315857 5.600293 2.412565 2.858185 1.410389 2.481442 0.000000 5.299620 6.532261 5.500274 1.487504 2.742082 8.889507 9.561013 8.669232 3.747137 4.423620 4.359951 2.435076 5.818670 5.725821 6.810738 6.666515 7.614787 0.000000 4.642747 5.298803 5.376857 6.936620 5.124660 2.383166 2.383218 1.490367 5.607150 6.072851 6.965355 5.721252 2.741624 2.428749 2.424965 1.412699 1.412041 7.521594 0.000000 2.946345 2.561945 4.456645 4.054430 4.414662 8.047260 7.414588 7.099147 2.248321 1.094644 2.233497 3.525692 3.656385 4.865303 3.614946 5.819501 4.823138 5.457153 5.769635 0.000000 3.867052 4.116806 5.123593 2.769362 3.892270 8.465529 8.126477 7.688516 2.242036 1.092952 2.272368 2.828328 4.485571 5.337670 4.738565 6.273199 5.769530 4.043056 6.428862 1.861964 0.000000 3.815426 4.132640 4.394175 2.557764 4.045146 9.912991 9.868783 9.245086 2.233985 2.271034 1.091830 2.841029 5.302391 6.060073 5.987093 7.328529 7.267113 3.921027 7.823853 3.154107 2.605270 0.000000 2.881337 2.585978 3.637187 3.920235 4.544476 9.495718 9.215431 8.693391 2.241349 2.233356 1.094639 3.536069 4.583232 5.615715 5.085164 6.897674 6.473875 5.372179 7.230502 2.488805 3.155345 1.862706 0.000000 2.964213 4.453425 2.800548 4.778278 2.520570 4.864074 5.794186 4.685282 3.814064 5.048391 5.265191 3.463682 2.173082 1.092476 3.461198 2.192855 3.950109 5.229511 3.435256 5.275046 5.540574 5.873341 5.608435 0.000000 2.912797 2.501221 4.324695 6.008096 5.058103 5.793244 4.865699 4.685421 3.911419 3.827712 4.699802 4.894863 2.171481 3.460225 1.094566 3.945284 2.195125 7.169566 3.434094 3.066753 4.513893 5.752076 4.641783 4.340810 0.000000 5.046458 6.205331 5.203373 6.731330 4.546919 2.422451 3.970435 2.689953 5.901399 6.789907 7.405122 5.535062 3.416909 2.190679 3.944151 1.092638 3.458071 6.963662 2.171638 6.807656 7.100666 8.082494 7.783558 2.560155 5.037451 0.000000 5.023128 5.004926 6.170876 7.636537 6.306157 3.968774 2.419825 2.688589 5.957243 5.925863 7.008150 6.514498 3.421289 3.950297 2.193351 3.458565 1.092741 8.497574 2.171613 5.274269 6.312244 7.985933 7.118699 5.042448 2.565884 4.338608 0.000000 5.507734 6.793699 5.827063 2.134364 2.710480 8.174601 8.910495 8.020447 4.086227 4.693826 4.945938 2.718087 5.657600 5.426876 6.576825 6.173967 7.201233 1.102452 6.993696 5.635836 4.218093 4.683251 5.977140 5.016016 7.043008 6.393362 8.058615 0.000000 5.409858 6.767572 5.278588 2.130732 2.740721 9.032293 9.901145 8.913085 4.107400 5.065087 4.762951 2.732346 6.004149 5.751485 7.147629 6.740736 7.961990 1.102146 7.753655 6.080786 4.872043 4.317180 5.666824 5.069473 7.576920 6.936364 8.918449 1.800051 0.000000 6.143679 7.237288 6.399828 2.060329 3.805356 9.876699 10.466425 9.627990 4.431283 4.851735 4.736742 3.311065 6.769972 6.771448 7.684406 7.705077 8.514382 1.098321 8.495025 5.921620 4.320850 4.095319 5.767333 6.310782 7.951955 8.021433 9.345585 1.817770 1.816963 0.000000 C11H11NO6S 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 0 274.18579999999986 AuxInfo=1/0/N:18,16,17,14,15,10,11,19,13,12,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:30SO1O1OO1O1O1NCCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s9s10;s4s5s9;s1;s13;s13;s14;s15;s4;s8s16s17;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5833735 0.1865851 0.1646709 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= 9870 NPrTT= 50517 LenC2= 8545 LenP2D= 27171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.27D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1327.64284658790 -1327.64793652187 -0.005089933964 -1319.62668849359 8.021248028274 -1327.76596491570 -8.139276422107 -1328.37395695104 -0.607992035337 -1328.38803471516 -0.014077764120 -1328.43297070912 -0.044935993960 -1328.43955753326 -0.006586824141 -1328.44380987585 -0.004252342596 -1328.44412441202 -0.000314536163 -1328.44481423965 -0.000689827636 -1328.44496256936 -0.000148329709 -1328.44504293994 -0.000080370577 -1328.44508697443 -0.000044034491 -1328.44509081372 -0.000003839290 -1328.44497058607 0.000120227653 -1328.44497059590 -0.000000009833 -1328.44497070070 -0.000000104797 -1328.44497068799 0.000000012707 -1328.44497087537 -0.000000187377 -1328.44497088303 -0.000000007659 -1328.44497088394 -0.000000000910 -1328.44497088402 -0.000000000083 -1328.44497088400 0.000000000015 -1328.44497088402 -0.000000000020 -1328.44497088 25 1.323306723570e+03 -6.283629938217e+03 2.050971080782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906092. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.16D-14 1.08D-09 XBig12= 4.42D+02 8.12D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.16D-14 1.08D-09 XBig12= 4.23D+02 3.81D+00. 90 vectors produced by pass 2 Test12= 1.16D-14 1.08D-09 XBig12= 1.33D+00 1.03D-01. 90 vectors produced by pass 3 Test12= 1.16D-14 1.08D-09 XBig12= 1.39D-03 3.32D-03. 81 vectors produced by pass 4 Test12= 1.16D-14 1.08D-09 XBig12= 2.22D-07 6.23D-05. 18 vectors produced by pass 5 Test12= 1.16D-14 1.08D-09 XBig12= 2.52D-11 7.16D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.08D-09 XBig12= 6.16D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.085 14.841 156.657 -4.991 23.893 135.674 389.339 38.742 355.368 -24.386 124.902 347.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1998.200S 2017-06-17T21:49:45.000+02:00 -88.30652 -18.84039 -18.81635 -18.81625 -18.79379 -18.77438 -18.77353 -14.22681 -10.06901 -9.99852 -9.99597 -9.98585 -9.97564 -9.96189 -9.96132 -9.95959 -9.95860 -9.95225 -9.94737 -7.89839 -5.91818 -5.91629 -5.91565 -1.12602 -1.04279 -0.98079 -0.97102 -0.96452 -0.88835 -0.84317 -0.84280 -0.77006 -0.73199 -0.70260 -0.69423 -0.65009 -0.60780 -0.60424 -0.58380 -0.56037 -0.53586 -0.51564 -0.50226 -0.48586 -0.48428 -0.47485 -0.46616 -0.45218 -0.44416 -0.44326 -0.43579 -0.42656 -0.42556 -0.40633 -0.39886 -0.39752 -0.38999 -0.37641 -0.36248 -0.35544 -0.34332 -0.32567 -0.31109 -0.29054 -0.28607 -0.28503 -0.27669 -0.27183 -0.26416 -0.25972 -0.25425 -0.25257 -0.24792 -0.24562 -0.15617 -0.09429 -0.08669 -0.08583 -0.07714 -0.03096 -0.02373 -0.00779 0.02062 0.04104 0.05157 0.06016 0.06496 0.08476 0.08979 0.09380 0.10569 0.11667 0.12550 0.13221 0.14095 0.14513 0.15016 0.15453 0.16770 0.17473 0.18836 0.19563 0.19874 0.20308 0.20682 0.21858 0.23089 0.24085 0.24523 0.25359 0.25544 0.26647 0.27160 0.28529 0.29261 0.29586 0.30716 0.30786 0.31495 0.32671 0.33599 0.34067 0.34706 0.36101 0.36270 0.36756 0.37298 0.37840 0.37899 0.39395 0.40913 0.42266 0.43375 0.44361 0.44985 0.46790 0.47343 0.49000 0.50355 0.51108 0.52572 0.54253 0.55998 0.57052 0.57509 0.57827 0.59128 0.62569 0.64162 0.66062 0.66282 0.66993 0.68195 0.70253 0.71761 0.72962 0.73412 0.74815 0.75641 0.77814 0.79481 0.80671 0.80706 0.81966 0.84134 0.85229 0.86903 0.87390 0.89400 0.90658 0.93253 0.94441 0.95841 0.97973 1.00029 1.01704 1.02911 1.03144 1.04471 1.06589 1.08505 1.10972 1.14449 1.17593 1.21321 1.21726 1.23742 1.27521 1.32331 1.35536 1.40634 1.42176 1.53414 1.53814 1.63609 1.71496 1.73114 5.07105 5.14993 5.17318 7.41858 22.22395 22.31727 22.47840 22.49348 22.50322 22.52909 22.57196 22.58914 22.60158 22.66912 22.73062 31.32581 41.41657 41.43271 41.44181 41.47157 41.52739 41.54006 191.66876 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 S O O O O O O N C C C C C C C C C C C H H H H H H H H H H H 0.879157 -0.543906 -0.507569 -0.273654 -0.233451 -0.195037 -0.197087 0.026195 -0.185155 -0.485979 -0.465105 0.327498 -0.068650 -0.162425 -0.219969 -0.354804 -0.339978 -0.495560 0.396257 0.293920 0.275088 0.286072 0.302590 0.308426 0.298535 0.297574 0.297144 0.246700 0.253000 0.240172 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 19 S O O O O O O N C C C C C C C C C C C 0.879157 -0.543906 -0.507569 -0.273654 -0.233451 -0.195037 -0.197087 0.026195 -0.185155 0.083029 0.123557 0.327498 -0.068650 0.146001 0.078567 -0.057231 -0.042834 0.244312 0.396257 0.00000 -2.00009157e+00 1.14902304e+00 -1.48071856e+00 2.32085099e+02 1.48405133e+01 1.56657477e+02 -4.99050590e+00 2.38925445e+01 1.35674105e+02 -6.3838 -0.0020 -0.0019 0.0014 3.5396 4.7770 20.0917 33.5729 41.0425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0880 33.5586 41.0180 59.1755 76.3601 103.9806 105.0914 118.3868 123.1468 143.9285 185.4569 200.1282 216.2195 239.1190 243.9163 253.4857 279.7557 302.5284 313.8369 362.2547 397.5974 411.1900 412.3984 457.3089 495.9249 505.2939 526.4653 612.5711 638.4909 661.7938 680.7014 697.9413 734.8588 756.7249 776.9796 781.2711 798.5330 849.1503 868.9060 879.2950 906.5854 935.6935 951.6025 958.9394 986.2580 992.8319 999.3297 1043.8480 1065.7955 1085.7834 1094.7116 1097.5190 1107.1619 1112.6851 1147.0838 1171.6278 1173.6640 1195.0428 1217.7305 1284.0979 1320.7572 1369.3951 1391.3796 1405.0750 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