Gaussian 09 GINC-KIMIK2030 CBGUSER 000091815 EM64L-G09RevD.01 18-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 230.15469999999988 0 1 AuxInfo=1/0/N:18,12,13,16,14,15,9,11,6,10,7,5,8,17,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s5;s5;s4;s8s10;s6;s6;s7s12;s7s13;s9s10;s1s3s5;s6;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2353.inp" -scrdir="/scratch/" chk=000091815.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 12 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 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 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 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 16 18 18 18 7 17 8 31 17 10 29 30 8 9 17 12 13 18 14 15 11 16 19 11 16 20 14 21 15 22 23 24 25 26 27 28 1.3974 1.3925 1.3629 0.9702 1.238 1.4104 1.0113 1.0113 1.3949 1.3949 1.4563 1.3949 1.3948 1.4912 1.3772 1.377 1.3949 1.3951 1.0867 1.3949 1.3948 1.0875 1.3948 1.0868 1.3949 1.0868 1.0855 1.0855 1.087 1.0953 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 10 29 8 8 9 12 12 13 1 1 14 2 2 5 5 5 16 4 4 11 8 8 10 6 6 14 6 6 15 7 7 12 7 7 13 9 9 10 1 1 3 6 6 6 26 26 27 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 17 31 29 30 30 9 17 17 13 18 18 14 15 15 5 11 11 16 19 19 11 16 16 10 20 20 14 21 21 15 22 22 12 23 23 13 24 24 10 25 25 3 5 5 26 27 28 27 28 28 114.0837 110.7027 120.0438 120.0311 119.925 120.0035 120.8656 119.131 119.992 120.0344 119.9735 118.6578 118.7249 122.6173 120.8448 119.1641 119.9911 120.0008 121.8729 118.12 120.0039 119.9915 120.0046 120.0058 119.6744 120.3199 120.0084 120.6905 119.301 120.0058 120.6875 119.3066 118.6852 121.2799 120.0348 118.6912 121.2767 120.0321 119.9943 119.319 120.6864 124.7214 110.9654 124.3117 111.1763 110.0682 111.1252 108.6791 106.9825 108.7082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 31 31 29 29 30 30 9 9 17 17 8 8 17 17 8 8 9 9 13 13 18 18 12 12 18 18 12 12 12 13 13 13 1 1 15 15 1 1 14 14 2 2 5 5 5 5 19 19 4 4 16 16 4 4 11 11 6 6 21 21 6 6 22 22 1 1 1 1 2 2 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 17 17 8 8 10 10 10 10 8 8 8 8 9 9 9 9 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 14 15 3 5 5 11 11 16 11 16 2 11 2 11 16 19 16 19 1 3 1 3 14 21 14 21 15 22 15 22 26 27 28 26 27 28 12 23 12 23 13 24 13 24 10 20 10 20 10 25 10 25 8 20 8 20 9 25 9 25 7 23 7 23 7 24 7 24 90.0035 -90.0258 0.4272 179.9923 -3.7137 176.2805 0.0625 -179.959 179.9677 -0.0538 179.9792 -0.0149 -0.0111 179.9947 -0.0037 179.065 179.9869 -0.9444 150.4263 -30.0065 -29.5641 150.0031 0.0191 179.8936 179.986 -0.1395 -0.0031 -179.894 -179.97 0.1392 -29.7518 90.7247 -148.7956 150.2151 -89.3085 31.1713 179.9687 0.0354 -0.0008 -179.9341 -179.9529 -0.0464 0.0166 179.9231 -179.9746 0.001 0.0197 179.9953 0.0175 179.8037 -179.0857 0.7005 179.9727 -0.0028 -0.0058 -179.9812 -179.9913 0.2255 -0.0128 -179.796 -0.0172 179.917 -179.8934 0.0408 -0.0144 -179.9221 179.8779 -0.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7756 LenP2D= 25334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.89D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00871 0.01049 0.01357 0.01548 0.01557 0.01634 0.01814 0.02018 0.02061 0.02101 0.02124 0.02148 0.02153 0.02157 0.02157 0.02161 0.02170 0.02201 0.02263 0.02290 0.02304 0.02584 0.02907 0.05593 0.07155 0.07262 0.08197 0.13083 0.14732 0.15267 0.15680 0.15945 0.15971 0.15988 0.16000 0.16003 0.16009 0.16033 0.16042 0.16087 0.20469 0.22057 0.22161 0.22604 0.22669 0.23529 0.24119 0.24471 0.24735 0.24875 0.25013 0.28591 0.29932 0.31257 0.33429 0.33992 0.34200 0.34269 0.35070 0.35120 0.35160 0.35178 0.35246 0.35318 0.35457 0.38308 0.38975 0.41441 0.42443 0.42713 0.43216 0.43309 0.45136 0.45741 0.45754 0.45954 0.46277 0.46483 0.46748 0.47208 0.48225 0.49050 0.60044 0.70442 0.78554 0.97240 RFO step: Lambda=-1.06153313D-07. 1 2 0.00089680 0.00000035 0.00000088 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.70121 2.63833 2.60736 1.93323 2.42245 2.62276 1.92055 1.92021 2.73060 2.69506 2.75115 2.68330 2.67777 2.87024 2.66948 2.67217 2.66000 2.63510 2.06636 2.68057 2.71553 2.06829 2.66180 2.07206 2.67136 2.07255 2.06780 2.05924 2.07073 2.08722 2.09302 2.08635 2.19411 1.87975 2.11066 2.10862 2.06390 2.06243 2.06869 2.15207 2.05585 2.11102 2.11615 1.97214 2.20128 2.10967 2.12361 2.05706 2.10252 2.12146 2.06214 2.09959 2.10506 2.09105 2.08708 2.10041 2.06358 2.11919 2.11462 2.08726 2.08131 2.13364 2.08266 2.06688 2.08741 2.07734 2.11843 2.06515 2.10225 2.11578 2.09247 2.10191 2.08881 2.14844 1.97764 2.15711 1.94633 1.93915 1.94693 1.87111 1.88473 1.87200 -3.07546 0.08171 0.00630 -3.13677 -0.00167 3.14010 -0.00124 3.14006 -3.14061 0.00069 3.14129 -0.00048 0.00047 -3.14130 -0.00031 -3.14109 3.14047 -0.00032 -3.13538 0.00472 0.00703 -3.13605 0.00574 -3.13452 -3.11695 0.02597 -0.00700 3.13508 3.11563 -0.02546 -0.56679 1.51955 -2.67577 2.59436 -1.60249 0.48537 -3.12931 0.00793 -0.00237 3.13486 3.12610 -0.01706 0.00121 3.14123 -3.14075 0.00005 0.00101 -3.14137 0.00057 -3.14077 3.14133 0.00000 3.14055 -0.00023 -0.00075 -3.14153 -3.14134 0.00000 -0.00004 3.14130 -0.00121 -3.13835 3.13905 0.00192 0.00360 -3.13641 -3.13848 0.00470 -0.00008 -0.00011 0.00001 -0.00006 -0.00008 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00008 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00008 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00009 -0.00005 0.00005 -0.00015 -0.00012 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00005 -0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00038 0.00001 0.00002 0.00000 -0.00003 -0.00007 0.00003 0.00003 -0.00004 0.00004 0.00000 0.00021 -0.00021 -0.00002 0.00003 -0.00007 0.00004 0.00004 -0.00006 0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00005 0.00004 0.00003 -0.00008 0.00003 0.00000 -0.00003 -0.00002 0.00013 -0.00011 0.00002 -0.00002 0.00000 -0.00017 0.00001 0.00016 0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00048 0.00069 0.00070 0.00067 0.00005 0.00010 0.00006 0.00004 -0.00005 -0.00007 -0.00001 -0.00005 0.00017 0.00013 0.00000 0.00003 -0.00018 -0.00016 0.00005 0.00003 0.00024 0.00021 0.00015 0.00017 0.00024 0.00026 -0.00013 -0.00007 -0.00022 -0.00016 -0.00019 -0.00023 -0.00023 -0.00010 -0.00014 -0.00014 0.00006 0.00009 -0.00015 -0.00011 -0.00007 -0.00016 0.00016 0.00007 0.00001 -0.00002 0.00005 0.00002 0.00004 0.00010 0.00001 0.00008 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00009 -0.00003 -0.00010 -0.00001 -0.00005 -0.00004 -0.00007 -0.00002 0.00006 -0.00008 0.00000 0.00001 -0.00009 0.00005 -0.00010 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00002 -0.00005 -0.00003 0.00001 -0.00006 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00006 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00003 -0.00008 0.00004 0.00001 0.00019 -0.00021 0.00000 -0.00001 0.00001 0.00010 -0.00006 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00048 0.00086 -0.00083 -0.00074 0.00011 0.00017 -0.00002 0.00012 -0.00016 -0.00002 0.00008 0.00002 -0.00003 -0.00009 0.00002 -0.00011 0.00014 0.00001 -0.00014 -0.00006 -0.00027 -0.00018 0.00009 0.00012 0.00006 0.00008 -0.00006 -0.00005 -0.00002 -0.00001 -0.00011 -0.00013 -0.00014 -0.00015 -0.00017 -0.00018 0.00032 0.00019 -0.00004 -0.00017 -0.00033 -0.00040 0.00008 0.00001 -0.00007 -0.00001 -0.00001 0.00005 -0.00008 -0.00014 0.00005 0.00000 0.00010 0.00003 -0.00004 -0.00011 -0.00005 0.00001 0.00009 0.00015 -0.00004 0.00009 -0.00007 0.00006 -0.00003 0.00004 -0.00003 0.00004 -0.00007 -0.00014 0.00010 -0.00024 -0.00018 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00006 -0.00008 -0.00006 0.00005 -0.00013 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00011 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00038 -0.00002 0.00002 0.00002 -0.00004 -0.00008 0.00007 0.00001 -0.00006 0.00005 0.00001 0.00027 -0.00023 -0.00005 0.00005 -0.00009 0.00004 0.00005 -0.00008 0.00003 0.00002 0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00007 -0.00005 0.00006 0.00006 -0.00012 0.00007 -0.00008 0.00001 -0.00001 0.00032 -0.00032 0.00001 -0.00003 0.00001 -0.00007 -0.00005 0.00012 0.00002 -0.00007 0.00004 -0.00002 0.00002 0.00000 0.00095 0.00156 -0.00013 -0.00007 0.00016 0.00026 0.00004 0.00017 -0.00022 -0.00009 0.00008 -0.00002 0.00014 0.00004 0.00003 -0.00008 -0.00004 -0.00015 -0.00009 -0.00003 -0.00003 0.00003 0.00024 0.00029 0.00029 0.00034 -0.00019 -0.00012 -0.00024 -0.00017 -0.00031 -0.00036 -0.00038 -0.00025 -0.00030 -0.00032 0.00038 0.00029 -0.00019 -0.00028 -0.00040 -0.00056 0.00024 0.00008 -0.00006 -0.00003 0.00004 0.00007 -0.00004 -0.00004 0.00007 0.00008 0.00007 0.00004 -0.00005 -0.00009 -0.00007 -0.00008 0.00006 0.00005 -0.00006 0.00004 -0.00011 -0.00001 -0.00005 0.00011 -0.00012 0.00004 2.70113 2.63819 2.60746 1.93298 2.42228 2.62273 1.92055 1.92022 2.73062 2.69504 2.75116 2.68336 2.67769 2.87018 2.66953 2.67204 2.65997 2.63508 2.06638 2.68057 2.71553 2.06829 2.66176 2.07207 2.67147 2.07256 2.06779 2.05923 2.07073 2.08722 2.09302 2.08634 2.19373 1.87973 2.11069 2.10863 2.06386 2.06236 2.06876 2.15207 2.05579 2.11106 2.11617 1.97241 2.20104 2.10962 2.12366 2.05697 2.10256 2.12151 2.06206 2.09962 2.10508 2.09107 2.08704 2.10043 2.06356 2.11920 2.11460 2.08733 2.08126 2.13371 2.08272 2.06676 2.08747 2.07726 2.11844 2.06515 2.10257 2.11546 2.09249 2.10188 2.08882 2.14837 1.97759 2.15722 1.94635 1.93908 1.94697 1.87109 1.88475 1.87200 -3.07450 0.08327 0.00617 -3.13684 -0.00151 3.14036 -0.00120 3.14022 -3.14083 0.00060 3.14137 -0.00051 0.00061 -3.14126 -0.00028 -3.14117 3.14043 -0.00046 -3.13547 0.00469 0.00700 -3.13602 0.00598 -3.13423 -3.11666 0.02632 -0.00719 3.13497 3.11540 -0.02564 -0.56710 1.51919 -2.67615 2.59411 -1.60279 0.48506 -3.12893 0.00821 -0.00256 3.13458 3.12570 -0.01763 0.00145 3.14131 -3.14081 0.00002 0.00105 -3.14130 0.00052 -3.14080 3.14140 0.00007 3.14062 -0.00018 -0.00081 3.14157 -3.14141 -0.00008 0.00002 3.14135 -0.00127 -3.13831 3.13894 0.00191 0.00355 -3.13630 -3.13860 0.00474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000025 0.002834 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.793238e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 16 18 18 18 7 17 8 31 17 10 29 30 8 9 17 12 13 18 14 15 11 16 19 11 16 20 14 21 15 22 23 24 25 26 27 28 1.4294 1.3961 1.3798 1.023 1.2819 1.3879 1.0163 1.0161 1.445 1.4262 1.4558 1.4199 1.417 1.5189 1.4126 1.4141 1.4076 1.3944 1.0935 1.4185 1.437 1.0945 1.4086 1.0965 1.4136 1.0967 1.0942 1.0897 1.0958 1.1045 1.1076 1.1041 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 7 8 10 10 29 8 8 9 12 12 13 1 1 14 2 2 5 5 5 16 4 4 11 8 8 10 6 6 14 6 6 15 7 7 12 7 7 13 9 9 10 1 1 3 6 6 6 26 26 27 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 17 31 29 30 30 9 17 17 13 18 18 14 15 15 5 11 11 16 19 19 11 16 16 10 20 20 14 21 21 15 22 22 12 23 23 13 24 24 10 25 25 3 5 5 26 27 28 27 28 28 125.7132 107.7016 120.932 120.8149 118.253 118.1686 118.527 123.3044 117.7918 120.9524 121.2467 112.995 126.1238 120.8751 121.6739 117.8608 120.4653 121.5505 118.1521 120.2974 120.6108 119.8082 119.581 120.3447 118.2346 121.4207 121.1587 119.5911 119.2502 122.2488 119.3274 118.4237 119.5997 119.0229 121.3769 118.3246 120.4499 121.2254 119.8898 120.4305 119.6798 123.0964 113.3104 123.5931 111.5163 111.1053 111.5508 107.2066 107.987 107.2575 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 7 7 31 31 29 29 30 30 9 9 17 17 8 8 17 17 8 8 9 9 13 13 18 18 12 12 18 18 12 12 12 13 13 13 1 1 15 15 1 1 14 14 2 2 5 5 5 5 19 19 4 4 16 16 4 4 11 11 6 6 21 21 6 6 22 1 1 1 1 2 2 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 7 7 17 17 8 8 10 10 10 10 8 8 8 8 9 9 9 9 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 14 15 3 5 5 11 11 16 11 16 2 11 2 11 16 19 16 19 1 3 1 3 14 21 14 21 15 22 15 22 26 27 28 26 27 28 12 23 12 23 13 24 13 24 10 20 10 20 10 25 10 25 8 20 8 20 9 25 9 25 7 23 7 23 7 24 7 -176.2107 4.6817 0.3612 -179.7237 -0.0955 179.9146 -0.0712 179.9121 -179.9438 0.0395 179.9826 -0.0278 0.0271 -179.9833 -0.0178 -179.9713 179.9355 -0.0181 -179.644 0.2705 0.4029 -179.6826 0.3292 -179.5946 -178.5881 1.4881 -0.4012 179.6271 178.5127 -1.459 -32.4747 87.0637 -153.3105 148.6457 -91.8159 27.8099 -179.2962 0.4543 -0.136 179.6145 179.1125 -0.9778 0.0696 179.9794 -179.9519 0.0027 0.0581 -179.9873 0.0326 -179.9527 179.9851 -0.0002 179.9402 -0.0129 -0.0431 180.0037 -179.9856 -0.0002 -0.0021 179.9833 -0.0696 -179.814 179.8545 0.11 0.2062 -179.7028 -179.8218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:18,12,13,16,14,15,9,11,6,10,7,5,8,17,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s5;s5;s4;s8s10;s6;s6;s7s12;s7s13;s9s10;s1s3s5;s6;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.118079 0.000000 2.331397 2.737398 0.000000 6.278885 4.807801 6.444758 0.000000 2.347576 2.398466 2.384528 4.200182 0.000000 4.150950 7.246155 4.697666 10.403664 6.287706 0.000000 1.397445 5.007570 2.680371 7.664296 3.621649 2.753505 0.000000 3.600349 1.362881 2.931617 3.705332 1.394906 7.306936 4.766906 0.000000 2.712043 3.666902 3.565867 3.705129 1.394910 6.821094 4.085846 2.416094 0.000000 4.909402 3.653763 5.055895 1.410393 2.789789 9.012916 6.283831 2.416160 2.415980 0.000000 4.717842 2.378280 4.304913 2.429529 2.415972 8.616286 5.992378 1.394944 2.789718 1.394917 0.000000 3.658325 6.535713 4.282154 9.787138 5.732560 1.394939 2.384578 6.649225 6.359439 8.409770 7.946322 0.000000 3.658858 6.960506 4.278743 9.780480 5.733483 1.394830 2.384577 6.861611 6.127603 8.404776 8.121895 2.415914 0.000000 2.386508 5.373278 3.293825 8.412338 4.419388 2.416099 1.377185 5.359926 5.037996 7.044769 6.616525 1.394813 2.789770 0.000000 2.387220 5.882401 3.289075 8.404487 4.420416 2.416015 1.377050 5.621053 4.741883 7.038690 6.826229 2.789686 1.394862 2.416067 0.000000 4.080682 4.152766 4.759736 2.429238 2.416195 8.208447 5.466344 2.789984 1.395060 1.394754 2.415981 7.705543 7.512257 6.358599 6.122852 0.000000 1.392499 2.841927 1.237970 5.656374 1.456317 4.887859 2.340954 2.480114 2.458550 4.245995 3.755611 4.387280 4.388139 3.158074 3.159043 3.741594 0.000000 5.642148 8.584325 6.037866 11.889893 7.757013 1.491199 4.244704 8.736609 8.307379 10.496165 10.066180 2.500365 2.499505 3.781982 3.781420 9.696119 6.339585 0.000000 2.438800 4.567154 3.859538 4.562054 2.174324 6.354701 3.700289 3.413108 1.086740 3.387717 3.875963 6.021635 5.570689 4.773993 4.190814 2.134550 2.700430 7.820825 0.000000 5.679436 2.609050 4.997401 2.664246 3.399377 9.444052 6.897332 2.151910 3.877248 2.158753 1.087542 8.725998 9.011149 7.423846 7.756845 3.403682 4.629629 10.865392 4.963493 0.000000 4.530625 7.069034 5.042364 10.468896 6.493043 2.162049 3.368115 7.294698 7.178803 9.111483 8.581590 1.086775 3.405399 2.147158 3.876402 8.483322 5.196155 2.719463 6.903459 9.295314 0.000000 4.531421 7.759026 5.037217 10.457809 6.494524 2.161942 3.368143 7.637651 6.809511 9.103281 8.870093 3.405423 1.086803 3.876515 2.147285 8.168119 5.197475 2.718056 6.191073 9.768779 4.311293 0.000000 2.627999 5.046288 3.486655 8.079743 4.306312 3.399997 2.151136 5.078809 4.984837 6.756814 6.272996 2.153953 3.875280 1.085511 3.399546 6.197152 3.250846 4.652690 4.876849 7.012090 2.470017 4.962018 0.000000 2.629143 5.971161 3.478789 8.065221 4.308234 3.399890 2.150978 5.558166 4.438440 6.745564 6.660574 3.875193 2.153966 3.399542 1.085508 5.759609 3.252586 4.651877 3.806325 7.626154 4.961902 2.470127 4.295648 0.000000 4.713540 5.239739 5.681058 2.669955 3.396613 8.766986 6.063434 3.876924 2.147758 2.162025 3.405628 8.327395 8.006961 7.006145 6.622031 1.086999 4.605077 10.242207 2.439586 4.308614 9.128792 8.602028 6.887399 6.174849 0.000000 6.123729 8.699840 6.301878 12.291809 8.138133 2.145524 4.751590 8.996325 8.816948 10.893087 10.351322 2.653740 3.364604 4.024729 4.525117 10.195911 6.709440 1.095266 8.431801 11.078651 2.467118 3.704231 4.723151 5.469445 10.813343 0.000000 6.104981 9.356068 6.828550 12.382869 8.341293 2.131111 4.733454 9.401364 8.753138 11.012540 10.688110 3.020864 3.009805 4.269126 4.261400 10.122741 6.976224 1.094484 8.167442 11.534031 3.144848 3.125872 5.098983 5.087442 10.580129 1.779142 0.000000 6.122551 8.927248 6.290674 12.284689 8.133860 2.145002 4.750309 9.104991 8.694688 10.886646 10.444171 3.360258 2.657514 4.521372 4.026576 10.088651 6.704226 1.095412 8.203126 11.236574 3.697942 2.475489 5.464422 4.726549 10.635688 1.760793 1.779585 0.000000 6.978193 4.915133 6.892913 1.011304 4.787242 11.052456 8.341295 4.022971 4.518053 2.107171 2.635322 10.387152 10.480016 9.017197 9.123896 3.342633 6.227689 12.528393 5.449195 2.437395 11.022250 11.178040 8.626322 8.823574 3.677084 12.869692 13.070932 12.920027 0.000000 6.680384 5.705690 7.106024 1.011283 4.787030 10.824754 8.074821 4.518101 4.022538 2.107024 3.342793 10.254439 10.144730 8.881302 8.754325 2.634770 6.221240 12.314649 4.701641 3.671429 10.966576 10.782977 8.586115 8.351046 2.443589 12.779058 12.740168 12.713248 1.750950 0.000000 3.611081 0.970222 1.959675 5.599996 2.439308 6.369174 4.296115 1.932276 3.825910 4.346579 3.194550 5.670287 6.150388 4.583036 5.164970 4.594537 2.340488 7.672583 4.560592 3.557485 6.196955 6.966346 4.320796 5.362477 5.663097 7.759452 8.474015 8.011414 5.798450 6.443705 0.000000 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0.36187 -0.23152 -0.05691 0.25129 -0.00167 0.26291 0.40341 -0.06333 -0.02330 0.00901 0.00364 0.01579 0.01098 -0.01521 0.03168 -0.00206 0.00306 0.03565 -0.01679 -0.00062 0.00154 -0.01271 -0.00138 -0.02284 0.02225 -0.01958 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13230 0.85932 0.94360 0.90926 1.02563 1.18868 1.24430 0.19339 0.37184 0.43120 1.13220 0.85954 0.94364 0.87959 1.11362 1.08873 1.29311 0.26692 0.32001 0.51012 1.13247 0.85921 0.96844 0.86542 1.28476 1.06894 1.04631 0.40172 0.27573 0.34812 1.15904 0.83141 0.81143 0.75984 0.94826 0.98265 1.21996 0.20436 0.21494 0.56882 1.17410 0.81391 0.74189 0.42086 0.88648 0.92913 0.88625 -0.06615 -0.13017 0.25800 1.17437 0.81402 0.76075 0.34979 0.91177 0.80872 0.88357 -0.11498 0.07196 -0.13308 1.17434 0.81393 0.77449 0.28128 0.75415 0.88460 0.94427 -0.08426 0.09423 -0.06217 1.17439 0.81384 0.77675 0.28388 0.96333 0.80059 0.79625 -0.02368 0.02994 0.17659 1.17437 0.81396 0.75568 0.54587 0.94428 0.93763 0.73873 0.07415 0.10330 0.22253 1.17444 0.81405 0.77446 0.27475 0.83687 0.96069 0.76925 -0.08258 -0.29886 0.17409 1.17418 0.81414 0.73842 0.53400 0.91458 0.91948 0.85421 0.22385 0.12453 0.27279 1.17435 0.81404 0.75253 0.53212 0.92084 0.82063 0.89296 0.09863 0.22668 0.15272 1.17435 0.81403 0.75249 0.53346 0.92155 0.81634 0.89664 0.10329 0.19812 0.17553 1.17432 0.81402 0.75338 0.51828 0.93513 0.81574 0.89895 0.08121 0.19765 0.17494 1.17432 0.81402 0.75362 0.51503 0.93437 0.82507 0.89031 0.07752 0.22028 0.15110 1.17424 0.81413 0.74103 0.52921 0.91661 0.92172 0.83065 0.13663 0.13576 0.27208 1.17454 0.81379 0.80051 0.24426 0.91597 0.79853 0.76760 0.10652 0.12260 0.14649 1.17415 0.81430 0.72569 0.71535 0.88632 0.93231 0.93787 0.14529 0.23421 0.24509 0.51633 0.22267 0.51349 0.23635 0.52010 0.23870 0.52007 0.23940 0.51653 0.23186 0.51658 0.23334 0.51873 0.25304 0.51392 0.25987 0.51199 0.25093 0.51377 0.25968 0.49697 0.19382 0.49705 0.19448 0.47763 0.14416 -1.1890 2.6372 -1.0563 3.0797 -63.1843 -104.1774 -105.5130 -8.6741 2.4870 6.6558 27.7739 -13.2191 -14.5548 -8.6741 2.4870 6.6558 -153.2658 22.5075 0.3615 -18.4537 32.5976 -13.8054 22.7365 -1.0947 -3.2583 15.0351 -5655.7466 -758.4907 -333.3218 -170.9127 114.5907 -84.8489 -5.3711 -13.2534 9.2327 -1310.6025 -1362.8891 -187.2595 26.8327 8.0187 15.1333 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 0 230.15469999999988 AuxInfo=1/0/N:18,12,13,16,14,15,9,11,6,10,7,5,8,17,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s5;s5;s4;s8s10;s6;s6;s7s12;s7s13;s9s10;s1s3s5;s6;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255133 0.000000 2.355220 2.581499 0.000000 6.414015 4.825409 6.471141 0.000000 2.382715 2.466859 2.414112 4.244774 0.000000 4.263571 7.876567 5.320014 10.671268 6.589983 0.000000 1.429419 5.298234 2.931812 7.843363 3.757032 2.841039 0.000000 3.713834 1.379756 2.862313 3.721480 1.444970 7.767523 4.993686 0.000000 2.792878 3.740742 3.714611 3.712990 1.426166 6.997579 4.206258 2.463237 0.000000 5.060373 3.693318 5.108701 1.387902 2.856940 9.323606 6.487510 2.451725 2.450820 0.000000 4.858925 2.387537 4.269286 2.437903 2.476248 9.041120 6.221789 1.407611 2.832242 1.418495 0.000000 3.683203 7.735287 5.318868 9.912619 6.063375 1.419941 2.438283 7.380171 6.199882 8.617545 8.537922 0.000000 3.784807 6.828549 4.247904 10.115785 5.902309 1.417014 2.427906 6.915587 6.573044 8.736043 8.262333 2.429087 0.000000 2.369892 6.563553 4.312660 8.505446 4.721085 2.463740 1.412628 6.081673 4.792975 7.216391 7.185113 1.408565 2.809867 0.000000 2.534955 5.452032 2.874651 8.743112 4.511893 2.478704 1.414052 5.502097 5.273836 7.358738 6.850950 2.834042 1.413621 2.458699 0.000000 4.187307 4.218524 4.875261 2.444191 2.461618 8.376861 5.598548 2.839216 1.394433 1.436997 2.467709 7.528985 7.966499 6.121178 6.658423 0.000000 1.396144 2.866648 1.281907 5.699864 1.455845 5.275192 2.514423 2.493334 2.536444 4.311963 3.789032 4.933118 4.483427 3.706307 3.079433 3.810172 0.000000 5.781425 9.316451 6.740945 12.185737 8.106456 1.518865 4.359693 9.266367 8.503702 10.840880 10.552589 2.557670 2.558854 3.856594 3.869920 9.877272 6.777684 0.000000 2.430138 4.626459 4.031681 4.603315 2.168222 6.357425 3.708003 3.448889 1.093471 3.447203 3.925614 5.411838 6.133559 4.012000 4.955245 2.163003 2.753081 7.829935 0.000000 5.821434 2.582864 4.903786 2.708353 3.456590 9.920746 7.137716 2.153361 3.926517 2.197444 1.094492 9.502430 9.052389 8.175146 7.639976 3.471334 4.645942 11.419498 5.019775 0.000000 4.536765 8.701202 6.348729 10.527364 6.879552 2.180864 3.428501 8.248266 6.836866 9.284239 9.333606 1.096485 3.427284 2.166948 3.930482 8.101070 5.859149 2.764864 5.943045 10.335302 0.000000 4.685928 7.222349 4.693450 10.870004 6.627307 2.175585 3.416898 7.497507 7.436072 9.482851 8.882415 3.426246 1.096744 3.906570 2.162660 8.819570 5.176083 2.763507 7.087826 9.589513 4.339144 0.000000 2.527551 6.758202 4.785673 8.036906 4.632628 3.461185 2.166269 6.063108 4.378374 6.826824 7.006944 2.187783 3.903914 1.094231 3.440252 5.601650 3.919341 4.743811 3.440776 8.053030 2.514162 5.000545 0.000000 2.817274 4.732151 2.196293 8.500866 4.276864 3.466451 2.179174 5.020949 5.288076 7.116200 6.417374 3.923738 2.186985 3.445730 1.089702 6.618998 2.832992 4.744949 5.193547 7.093653 5.020167 2.500784 4.336436 0.000000 4.834592 5.314119 5.843767 2.681390 3.454428 8.857760 6.184140 3.934954 2.166337 2.196603 3.458093 7.875475 8.600566 6.488779 7.361931 1.095782 4.700039 10.324723 2.501082 4.378694 8.318466 9.517682 5.808823 7.443746 0.000000 6.254199 10.016646 7.468927 12.576943 8.621018 2.181161 4.881378 9.855654 8.870154 11.264181 11.089391 2.733618 3.423426 4.119333 4.622789 10.210936 7.367573 1.104508 8.103126 12.002940 2.540971 3.744712 4.840649 5.568655 10.561910 0.000000 6.252819 9.727701 7.170917 12.613990 8.551336 2.178345 4.856972 9.695801 8.950387 11.273706 10.980078 3.071405 3.106702 4.338961 4.375477 10.315541 7.228957 1.107577 8.279556 11.838037 3.171199 3.228636 5.178393 5.212795 10.757896 1.780570 0.000000 6.300951 9.520562 6.947130 12.698176 8.540609 2.181243 4.879646 9.606430 9.068490 11.333773 10.936856 3.437927 2.719214 4.618468 4.117431 10.455283 7.154886 1.104051 8.476077 11.746130 3.770112 2.507639 5.579899 4.819747 10.973395 1.786614 1.780785 0.000000 7.136977 4.943052 6.903704 1.016309 4.852432 11.398826 8.558424 4.054697 4.544222 2.099821 2.655649 10.716395 10.753638 9.315908 9.357820 3.373032 6.281941 12.917345 5.502417 2.494508 11.380242 11.445793 8.912409 9.016191 3.695649 13.356842 13.341785 13.381436 0.000000 6.820922 5.735823 7.173601 1.016134 4.838307 11.026146 8.240220 4.545718 4.034767 2.098498 3.362072 10.159688 10.586486 8.754204 9.250793 2.649320 6.282410 12.526161 4.754708 3.721309 10.684251 11.403275 8.171622 9.110459 2.451079 12.844317 12.953471 13.098507 1.744451 0.000000 3.676758 1.023020 1.664472 5.640805 2.462801 6.982915 4.534210 1.951581 3.876686 4.402486 3.231122 6.953162 5.876726 5.869657 4.527101 4.651686 2.298935 8.392457 4.580664 3.577959 7.960518 6.223648 6.199427 3.746824 5.731675 9.130168 8.802420 8.556661 5.860191 6.492928 0.000000 1.3334742 0.1651277 0.1471094 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7627 LenP2D= 24838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.23D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.322681957985 -820.333744214741 -0.011062256755 -820.529212122455 -0.195467907715 -819.970120534228 0.559091588228 -820.626457805846 -0.656337271618 -820.670996684346 -0.044538878500 -820.674997896198 -0.004001211851 -820.675138460508 -0.000140564310 -820.675166859234 -0.000028398726 -820.675091325578 0.000075533656 -820.675091171064 0.000000154514 -820.675091515618 -0.000000344554 -820.675091547566 -0.000000031949 -820.675091568250 -0.000000020684 -820.675091569834 -0.000000001584 -820.675091569935 -0.000000000100 -820.675091569943 -0.000000000008 -820.675091570 17 8.178869460007e+02 -4.347737959012e+03 1.493316761297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.67788112e-01 1.03755421e+00 -4.15586971e-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 8 8 8 7 6 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 -0.011434547 0.005989701 -0.001934086 -0.023924793 -0.020461082 -0.005440600 0.021471404 -0.031489626 0.008053423 0.017980702 -0.004122893 0.001813269 0.025692846 0.014923745 -0.001287012 0.013790461 -0.004332623 0.002250536 -0.002458381 0.004893474 -0.001170000 -0.013020819 -0.005522564 0.003259444 -0.016651425 0.016922840 -0.004594928 -0.038983240 0.002125944 -0.004190899 -0.003663670 -0.017225391 0.000436864 -0.002784070 -0.003152055 -0.008243851 -0.002720358 0.006080038 0.006893396 0.005516707 -0.009827543 -0.017666014 0.006952429 0.010953951 0.016690954 0.015875319 0.021347903 0.001698609 -0.029743948 0.018131639 -0.005552065 0.007645383 -0.004220459 0.002359967 0.006229419 -0.000280655 -0.000790723 -0.001347782 -0.005093903 -0.000145997 0.004157609 -0.003272738 -0.003308829 0.004311787 0.001263740 0.004352128 -0.005645397 -0.001548646 -0.003515160 -0.005499637 0.002244608 0.003372897 -0.003017105 0.005350112 0.000071394 0.003315385 -0.003554981 -0.004052345 0.007256889 0.004266193 -0.002554851 0.003525275 0.001777871 0.004916199 -0.003992072 -0.001373009 -0.000337333 -0.002790710 0.002790978 -0.000286447 0.023956339 -0.003584570 0.008902062 0.038983240 0.010906732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.702658720266 -820.703562850742 -0.000904130475 -820.703565477359 -0.000002626618 -820.703565666080 -0.000000188721 -820.703629978672 -0.000064312592 -820.703630053207 -0.000000074536 -820.703630162039 -0.000000108832 -820.703630299295 -0.000000137256 -820.703630310155 -0.000000010860 -820.703630310354 -0.000000000199 -820.703630310381 -0.000000000028 -820.703630310422 -0.000000000041 -820.703630310 12 8.167174366205e+02 -4.292713896597e+03 1.466512579369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818682 -18.772264 -18.765844 -14.026258 -10.036697 -9.975222 -9.970922 -9.968914 -9.917696 -9.917070 -9.916032 -9.909095 -9.907251 -9.907232 -9.905169 -9.903999 -9.900682 -9.892930 -1.016636 -0.964818 -0.934393 -0.858136 -0.783478 -0.770466 -0.713435 -0.687392 -0.678827 -0.677882 -0.635006 -0.592114 -0.570933 -0.562465 -0.549490 -0.514243 -0.498600 -0.489349 -0.477770 -0.442265 -0.433549 -0.423684 -0.412389 -0.410220 -0.402338 -0.390581 -0.384815 -0.376619 -0.373332 -0.363771 -0.363101 -0.345341 -0.338168 -0.332341 -0.324886 -0.316781 -0.311728 -0.298240 -0.294344 -0.282933 -0.268273 -0.232599 -0.227972 -0.208473 -0.200836 -0.187813 -0.079326 -0.039623 -0.032780 -0.025215 0.015092 0.046563 0.059124 0.088248 0.093512 0.096866 0.099064 0.112771 0.117893 0.121476 0.134116 0.143398 0.151402 0.157272 0.159096 0.164079 0.169591 0.178617 0.181552 0.194661 0.203467 0.208500 0.220660 0.230055 0.236558 0.244412 0.251618 0.260683 0.268672 0.272305 0.280699 0.282629 0.298578 0.304605 0.308871 0.322365 0.331166 0.332780 0.338580 0.345808 0.349941 0.357575 0.365963 0.366861 0.370338 0.379015 0.382303 0.385223 0.389966 0.402433 0.406162 0.409553 0.412446 0.420611 0.423852 0.428941 0.429405 0.432506 0.443682 0.460420 0.467039 0.484118 0.489792 0.504606 0.510330 0.511620 0.530845 0.533569 0.554514 0.605667 0.614580 0.624024 0.628602 0.644730 0.655458 0.663823 0.689866 0.705968 0.720176 0.727843 0.738137 0.754689 0.758874 0.789284 0.808067 0.820799 0.869310 0.890946 0.893946 0.912284 0.927932 0.943837 0.965119 0.974414 0.979765 0.981109 1.008035 1.016882 1.026604 1.043967 1.051531 1.079102 1.080242 1.096420 1.107315 1.111251 1.162777 1.180362 1.199653 1.261102 1.270917 1.293677 1.326762 1.380154 1.390836 1.451291 1.465780 1.676970 1.755530 1.766341 22.252129 22.303426 22.492091 22.526941 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13227 0.85941 0.94135 0.89339 1.00359 1.23518 1.21413 0.19715 0.43173 0.39804 1.13229 0.85945 0.94656 0.89890 1.15408 1.18599 1.12044 0.32022 0.43286 0.36735 1.13247 0.85926 0.96073 0.88920 1.28095 1.06189 1.04985 0.46315 0.35755 0.29836 1.15904 0.83139 0.81328 0.75816 0.95736 1.13373 1.06238 0.19321 0.44120 0.33718 1.17418 0.81397 0.73760 0.47645 0.87075 0.89072 0.90048 -0.05356 0.13149 -0.00306 1.17442 0.81407 0.75805 0.38843 0.90023 0.82417 0.84741 -0.12172 0.02120 -0.04633 1.17446 0.81403 0.77324 0.32187 0.71802 0.89367 0.91559 -0.08154 0.07339 0.02374 1.17449 0.81387 0.77586 0.33499 0.95870 0.77597 0.78222 -0.02611 0.12906 0.07672 1.17441 0.81398 0.75536 0.56085 0.94770 0.79676 0.85766 0.07175 0.18254 0.14831 1.17448 0.81409 0.77420 0.30287 0.84213 0.82041 0.88124 -0.08899 0.02687 -0.11592 1.17422 0.81416 0.73716 0.55330 0.91219 0.86954 0.88635 0.22313 0.22013 0.16841 1.17440 0.81408 0.75245 0.54168 0.91514 0.83338 0.86280 0.08363 0.19640 0.18175 1.17440 0.81403 0.75105 0.56452 0.91645 0.83617 0.85654 0.09112 0.19923 0.17583 1.17436 0.81407 0.75056 0.55246 0.92661 0.83769 0.86074 0.08405 0.21058 0.19665 1.17436 0.81408 0.75310 0.53723 0.92530 0.83599 0.86564 0.00785 0.20496 0.19087 1.17429 0.81417 0.74119 0.53982 0.90348 0.85707 0.88337 0.11410 0.22958 0.18377 1.17459 0.81385 0.79890 0.22750 0.88469 0.77674 0.79121 0.05728 0.13643 0.11204 1.17420 0.81433 0.72343 0.73026 0.87094 0.92957 0.93036 0.14686 0.24344 0.24329 0.51277 0.22803 0.50973 0.24276 0.51596 0.25128 0.51564 0.25283 0.51248 0.23743 0.50628 0.18456 0.51441 0.26417 0.50989 0.26596 0.50688 0.25670 0.51017 0.26355 0.49389 0.19000 0.49439 0.19187 0.44495 0.16535 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 O O O N C 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 -0.306241 -0.418139 -0.353386 -0.686916 0.060977 0.440064 0.373533 0.204230 -0.309315 0.568634 -0.558577 -0.355715 -0.379326 -0.407769 -0.309375 -0.440840 0.226769 -0.806685 0.259199 0.247509 0.232762 0.231529 0.250095 0.309167 0.221423 0.224147 0.236427 0.226272 0.316111 0.313734 0.389702 0.00000 -6.94248251e-01 8.95606281e-01 -1.19537703e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7646 2.2764 -3.0383 4.1866 -58.4971 -106.6786 -105.5691 -7.3681 9.2448 -5.3351 31.7511 -16.4303 -15.3208 -7.3681 9.2448 -5.3351 -169.9057 0.9151 -46.4943 5.6129 39.9657 -53.4659 3.8034 16.4733 -20.3365 -0.3705 -5844.8569 -479.0486 -734.8091 -164.9097 264.2144 19.9348 218.3710 107.4368 209.1570 -1454.5441 -1439.0220 -181.5213 -70.1996 61.0316 -35.8311 0 -820.7036303 7.038E-9 2.826E-5 23.6061935,-12.2155275,-11.3906661,-5.4780204,6.8732899,-3.9664823 C01 [X(C14H13N1O3)] -0.6942483 0.8956063 -1.195377 @ -0.000012808 -0.000065425 0.000047489 0.000033962 -0.000031990 0.000023076 0.000037153 0.000039795 -0.000078801 0.000015795 -0.000001851 0.000007165 0.000034316 0.000017106 -0.000017888 0.000026228 -0.000027557 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AuxInfo=1/0/N:18,12,13,16,14,15,9,11,6,10,7,5,8,17,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s5;s5;s4;s8s10;s6;s6;s7s12;s7s13;s9s10;s1s3s5;s6;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000091815 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,12,13,16,14,15,9,11,6,10,7,5,8,17,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s5;s5;s4;s8s10;s6;s6;s7s12;s7s13;s9s10;s1s3s5;s6;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4188.inp" -scrdir="/scratch/" chk=000091815-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 000091815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 12 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 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 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 0 0 0 2 0 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 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| 0.000170 0.000045 0.147624 0.030976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202637e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.7802636292 206 484 206 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,12,13,16,14,15,9,11,6,10,7,5,8,17,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s5;s5;s4;s8s10;s6;s6;s7s12;s7s13;s9s10;s1s3s5;s6;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255133 0.000000 2.355221 2.581499 0.000000 6.414015 4.825409 6.471142 0.000000 2.382715 2.466859 2.414112 4.244774 0.000000 4.263572 7.876567 5.320014 10.671269 6.589983 0.000000 1.429419 5.298234 2.931813 7.843364 3.757032 2.841039 0.000000 3.713834 1.379756 2.862313 3.721479 1.444970 7.767524 4.993687 0.000000 2.792878 3.740741 3.714612 3.712990 1.426166 6.997580 4.206259 2.463236 0.000000 5.060373 3.693318 5.108701 1.387903 2.856940 9.323607 6.487510 2.451725 2.450819 0.000000 4.858925 2.387537 4.269287 2.437902 2.476249 9.041121 6.221789 1.407611 2.832241 1.418494 0.000000 3.683203 7.735287 5.318867 9.912620 6.063375 1.419941 2.438283 7.380170 6.199882 8.617545 8.537922 0.000000 3.784807 6.828549 4.247904 10.115785 5.902309 1.417014 2.427905 6.915588 6.573044 8.736043 8.262333 2.429086 0.000000 2.369892 6.563553 4.312660 8.505446 4.721085 2.463740 1.412628 6.081673 4.792975 7.216390 7.185113 1.408565 2.809867 0.000000 2.534955 5.452032 2.874652 8.743113 4.511894 2.478704 1.414052 5.502097 5.273836 7.358739 6.850951 2.834041 1.413621 2.458699 0.000000 4.187307 4.218524 4.875261 2.444191 2.461617 8.376861 5.598548 2.839216 1.394433 1.436997 2.467709 7.528984 7.966499 6.121178 6.658423 0.000000 1.396145 2.866648 1.281907 5.699864 1.455845 5.275192 2.514423 2.493334 2.536444 4.311963 3.789033 4.933118 4.483427 3.706307 3.079434 3.810172 0.000000 5.781426 9.316451 6.740945 12.185737 8.106456 1.518865 4.359693 9.266367 8.503702 10.840880 10.552589 2.557670 2.558854 3.856594 3.869920 9.877272 6.777684 0.000000 2.430138 4.626458 4.031682 4.603315 2.168222 6.357426 3.708004 3.448889 1.093471 3.447202 3.925614 5.411838 6.133560 4.012000 4.955246 2.163003 2.753082 7.829936 0.000000 5.821434 2.582864 4.903786 2.708353 3.456590 9.920747 7.137716 2.153360 3.926516 2.197445 1.094492 9.502429 9.052389 8.175145 7.639976 3.471334 4.645942 11.419498 5.019774 0.000000 4.536765 8.701203 6.348729 10.527365 6.879552 2.180865 3.428501 8.248267 6.836867 9.284239 9.333606 1.096486 3.427284 2.166948 3.930482 8.101070 5.859150 2.764865 5.943045 10.335302 0.000000 4.685928 7.222349 4.693449 10.870004 6.627308 2.175585 3.416897 7.497507 7.436072 9.482850 8.882415 3.426245 1.096743 3.906570 2.162660 8.819569 5.176082 2.763507 7.087826 9.589513 4.339144 0.000000 2.527551 6.758202 4.785673 8.036907 4.632628 3.461186 2.166269 6.063109 4.378375 6.826824 7.006945 2.187783 3.903914 1.094231 3.440252 5.601650 3.919342 4.743812 3.440777 8.053030 2.514162 5.000544 0.000000 2.817274 4.732152 2.196293 8.500866 4.276865 3.466450 2.179174 5.020950 5.288076 7.116200 6.417374 3.923736 2.186985 3.445730 1.089701 6.618998 2.832992 4.744949 5.193548 7.093653 5.020167 2.500784 4.336436 0.000000 4.834592 5.314118 5.843766 2.681390 3.454427 8.857760 6.184140 3.934952 2.166336 2.196602 3.458092 7.875475 8.600566 6.488779 7.361931 1.095781 4.700038 10.324724 2.501082 4.378694 8.318466 9.517681 5.808823 7.443745 0.000000 6.254200 10.016646 7.468927 12.576944 8.621018 2.181161 4.881378 9.855655 8.870155 11.264182 11.089391 2.733619 3.423426 4.119334 4.622789 10.210936 7.367574 1.104508 8.103127 12.002940 2.540972 3.744712 4.840649 5.568655 10.561911 0.000000 6.252818 9.727701 7.170917 12.613989 8.551335 2.178344 4.856971 9.695800 8.950387 11.273705 10.980078 3.071404 3.106702 4.338961 4.375476 10.315540 7.228957 1.107577 8.279556 11.838037 3.171198 3.228635 5.178392 5.212794 10.757895 1.780570 0.000000 6.300952 9.520562 6.947130 12.698177 8.540609 2.181243 4.879645 9.606430 9.068490 11.333773 10.936856 3.437927 2.719214 4.618469 4.117430 10.455283 7.154886 1.104051 8.476078 11.746130 3.770113 2.507638 5.579900 4.819747 10.973395 1.786614 1.780785 0.000000 7.136977 4.943051 6.903704 1.016309 4.852432 11.398826 8.558424 4.054696 4.544221 2.099821 2.655648 10.716394 10.753638 9.315907 9.357820 3.373032 6.281941 12.917345 5.502416 2.494508 11.380242 11.445792 8.912409 9.016191 3.695648 13.356842 13.341784 13.381436 0.000000 6.820921 5.735822 7.173601 1.016134 4.838306 11.026147 8.240220 4.545718 4.034767 2.098497 3.362072 10.159687 10.586486 8.754203 9.250793 2.649320 6.282410 12.526161 4.754707 3.721308 10.684251 11.403274 8.171622 9.110459 2.451079 12.844317 12.953470 13.098506 1.744451 0.000000 3.676758 1.023021 1.664472 5.640805 2.462802 6.982915 4.534211 1.951582 3.876685 4.402486 3.231123 6.953162 5.876726 5.869657 4.527101 4.651686 2.298935 8.392457 4.580664 3.577959 7.960519 6.223648 6.199427 3.746825 5.731675 9.130168 8.802419 8.556661 5.860191 6.492928 0.000000 C14H13NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,12,13,16,14,15,9,11,6,10,7,5,8,17,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s5;s5;s4;s8s10;s6;s6;s7s12;s7s13;s9s10;s1s3s5;s6;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3334745 0.1651277 0.1471094 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7627 LenP2D= 24838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.23D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.372607758505 -820.482325920665 -0.109718162161 -820.553651704643 -0.071325783978 -819.964330518772 0.589321185871 -820.649100439904 -0.684769921131 -820.681759288174 -0.032658848271 -820.703123901756 -0.021364613581 -820.703596818884 -0.000472917128 -820.703640892359 -0.000044073475 -820.703648271323 -0.000007378964 -820.703616423574 0.000031847749 -820.703616581830 -0.000000158256 -820.703616618507 -0.000000036677 -820.703616758025 -0.000000139519 -820.703616771702 -0.000000013677 -820.703616772144 -0.000000000442 -820.703616772254 -0.000000000110 -820.703616772261 -0.000000000007 -820.703616772 18 8.167173848599e+02 -4.292713726882e+03 1.466512461621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747272. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 8.93D+02 2.46D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 1.87D+02 4.00D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 6.31D-01 1.42D-01. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 2.82D-04 2.71D-03. 73 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 5.10D-08 1.88D-05. 14 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 3.25D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 1.32D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.316 -15.526 175.678 -0.891 -0.975 71.596 575.225 -58.797 411.144 -1.912 -2.446 106.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.200S 2017-06-18T20:26:36.000+02:00 -18.81869 -18.77227 -18.76584 -14.02625 -10.03669 -9.97523 -9.97093 -9.96892 -9.91770 -9.91708 -9.91603 -9.90910 -9.90725 -9.90724 -9.90517 -9.90401 -9.90069 -9.89293 -1.01664 -0.96482 -0.93439 -0.85813 -0.78348 -0.77047 -0.71344 -0.68739 -0.67883 -0.67788 -0.63501 -0.59212 -0.57093 -0.56247 -0.54949 -0.51424 -0.49860 -0.48935 -0.47777 -0.44226 -0.43355 -0.42368 -0.41239 -0.41022 -0.40234 -0.39058 -0.38482 -0.37663 -0.37333 -0.36377 -0.36311 -0.34534 -0.33817 -0.33234 -0.32489 -0.31678 -0.31173 -0.29824 -0.29434 -0.28294 -0.26827 -0.23259 -0.22798 -0.20847 -0.20083 -0.18781 -0.07933 -0.03962 -0.03279 -0.02522 0.01509 0.04657 0.05912 0.08825 0.09350 0.09687 0.09905 0.11278 0.11789 0.12148 0.13412 0.14339 0.15140 0.15727 0.15910 0.16408 0.16959 0.17862 0.18153 0.19465 0.20346 0.20848 0.22066 0.23005 0.23655 0.24440 0.25162 0.26068 0.26866 0.27230 0.28063 0.28263 0.29858 0.30459 0.30885 0.32236 0.33118 0.33278 0.33857 0.34583 0.34996 0.35760 0.36597 0.36684 0.37029 0.37900 0.38224 0.38521 0.38997 0.40244 0.40616 0.40957 0.41247 0.42060 0.42382 0.42893 0.42939 0.43251 0.44369 0.46041 0.46704 0.48411 0.48978 0.50462 0.51035 0.51165 0.53087 0.53358 0.55452 0.60567 0.61457 0.62403 0.62861 0.64474 0.65546 0.66381 0.68987 0.70598 0.72016 0.72786 0.73815 0.75469 0.75889 0.78928 0.80806 0.82079 0.86937 0.89095 0.89394 0.91227 0.92792 0.94386 0.96511 0.97440 0.97977 0.98112 1.00802 1.01687 1.02660 1.04393 1.05150 1.07910 1.08024 1.09642 1.10730 1.11125 1.16278 1.18031 1.19964 1.26108 1.27091 1.29366 1.32677 1.38015 1.39084 1.45132 1.46577 1.67700 1.75554 1.76636 22.25213 22.30342 22.49209 22.52694 22.56511 22.57350 22.57514 22.60748 22.65371 22.68140 22.70251 22.70851 22.77141 22.78229 31.47532 41.51631 41.55198 41.55308 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 O O O N C 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 -0.306247 -0.418150 -0.353428 -0.686952 0.061104 0.439999 0.373365 0.204402 -0.309524 0.568708 -0.558631 -0.355737 -0.379152 -0.407804 -0.309322 -0.440917 0.226872 -0.806693 0.259239 0.247534 0.232755 0.231486 0.250087 0.309179 0.221441 0.224151 0.236432 0.226277 0.316101 0.313722 0.389698 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 O O O N C C C C C C C C C C C C C C -0.306247 -0.028451 -0.353428 -0.057128 0.061104 0.439999 0.373365 0.204402 -0.050285 0.568708 -0.311097 -0.122982 -0.147665 -0.157717 -0.000143 -0.219476 0.226872 -0.119833 0.00000 6.83321527e-01 -1.49852495e+00 -1.88321350e-02 3.35315864e+02 -1.55256352e+01 1.75677872e+02 -8.90612531e-01 -9.75302270e-01 7.15960144e+01 -10.0550 -4.9114 -0.0011 -0.0010 -0.0009 3.8714 8.2252 18.3095 32.3609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.0911 17.3022 32.2976 69.4242 87.9807 115.1757 158.8034 180.9351 222.5005 232.6004 279.3723 314.4327 339.9659 343.8358 381.4625 410.9554 417.2625 417.5958 437.6339 456.3716 468.6534 505.3399 517.8243 572.7488 611.7468 623.8383 636.6903 666.4294 709.0386 720.3541 739.3162 739.6437 787.2784 807.5104 820.8920 826.4692 842.9509 853.2891 864.2647 949.5232 954.1343 962.7937 979.3029 986.1012 1007.7530 1028.4859 1046.7455 1051.0371 1118.4845 1144.6715 1158.0635 1195.8987 1201.4763 1220.7459 1225.5783 1280.5299 1301.1630 1346.1678 1368.5245 1379.8940 1397.8323 1407.2307 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