Gaussian 09 GINC-KIMIK2033 CBGUSER 000258015 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,14,9,12,13,15,16,18,19,10,11,8,7,5,17,6,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s1;;s1;s5;s6;s6;s7s10;s7s11;s8s9;s5;s5;s4;s15s17;s16s17;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32015.inp" -scrdir="/scratch/" chk=000258015.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 20 6 8 4 4 17 9 15 16 10 11 12 13 20 14 21 22 14 23 12 24 13 25 26 27 28 18 29 19 30 18 19 31 32 33 34 35 1.3824 1.4587 1.2209 1.2211 1.476 1.471 1.4072 1.4087 1.3966 1.4109 1.3988 1.4108 1.4943 1.4958 1.1067 1.1066 1.3374 1.0936 1.4014 1.0836 1.3883 1.0875 1.0895 1.0899 1.0972 1.393 1.0908 1.3919 1.0903 1.404 1.405 1.0959 1.0958 1.0994 1.0994 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 2 2 3 9 9 15 1 1 10 12 12 13 1 1 1 14 14 21 5 5 14 6 6 12 6 6 13 7 7 10 7 7 11 8 8 9 5 5 18 5 5 19 4 4 18 15 15 17 16 16 17 7 7 7 33 33 34 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 8 3 17 17 15 16 16 10 11 11 13 20 20 14 21 22 21 22 22 14 23 23 12 24 24 13 25 25 10 26 26 11 27 27 9 28 28 18 29 29 19 30 30 18 19 19 17 31 31 17 32 32 33 34 35 34 35 35 117.7569 124.6434 117.6866 117.67 120.9813 119.26 119.7555 125.7229 112.4019 121.8752 119.432 120.9547 119.6133 103.2144 108.7348 108.722 112.6031 112.683 110.5122 123.2922 114.7945 121.9101 118.3664 122.0686 119.565 118.6194 119.5362 121.8444 120.9786 120.0406 118.9808 120.7284 119.6131 119.6585 122.9099 114.0379 123.0499 120.3237 119.9232 119.7514 120.3213 119.9337 119.7431 119.4981 119.4459 121.056 119.2733 120.9911 119.7356 119.2688 121.0488 119.6823 111.2769 111.2626 112.74 107.3171 106.9734 106.9748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 8 6 6 6 2 2 3 3 15 15 16 16 9 9 16 16 9 9 15 15 1 1 11 11 1 1 10 10 13 13 20 20 12 12 20 20 12 12 12 13 13 13 1 1 21 21 22 22 5 5 23 23 6 6 24 24 6 6 25 25 5 5 29 29 5 5 30 30 4 4 19 19 4 4 18 18 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 6 8 8 8 17 17 17 17 9 9 9 9 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 11 14 21 22 18 19 18 19 14 23 14 23 18 29 18 29 19 30 19 30 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 33 34 35 33 34 35 9 28 9 28 9 28 8 28 8 28 7 26 7 26 7 27 7 27 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 0.2043 -179.8232 179.8612 60.0909 -60.2821 -0.1615 179.9052 179.8207 -0.1126 42.8808 -137.7579 -137.7751 41.5862 179.6004 0.0644 0.2595 -179.2765 -179.8011 0.6895 -0.4488 -179.9583 179.9621 -0.0344 -0.0079 179.9956 -179.9646 0.055 0.009 -179.9714 0.01 -179.9903 179.9972 -0.0031 -0.0089 179.9825 -179.9963 -0.0049 120.4843 -119.892 0.292 -59.5285 60.0952 -179.7208 178.8256 -1.708 -64.101 115.3654 61.7292 -118.8044 179.6383 0.2197 0.3214 -179.0972 -0.0017 179.9986 179.9948 -0.0049 -0.0004 -179.9918 179.9795 -0.0119 0.0196 -179.9572 179.5564 -0.4204 0.3531 -179.6761 179.8635 -0.1658 179.9523 -0.0706 -0.1156 179.8615 179.8612 -0.11 -0.071 179.9579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 8605 LenP2D= 27581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00130 0.00236 0.00364 0.00680 0.01475 0.01561 0.01637 0.01750 0.01881 0.01932 0.01986 0.02035 0.02041 0.02067 0.02075 0.02084 0.02087 0.02093 0.02101 0.02107 0.02124 0.02130 0.02142 0.02199 0.02257 0.03056 0.05902 0.06909 0.07145 0.07236 0.09833 0.11024 0.13270 0.14872 0.15492 0.15715 0.15941 0.15979 0.16002 0.16007 0.16017 0.16021 0.16050 0.16078 0.16143 0.16161 0.17878 0.20895 0.21395 0.21869 0.22189 0.22419 0.22901 0.23116 0.23710 0.23958 0.24547 0.24985 0.25056 0.25300 0.26451 0.29188 0.32367 0.32975 0.33042 0.33129 0.33715 0.33724 0.33914 0.34074 0.34128 0.34154 0.34468 0.34767 0.34791 0.34826 0.34892 0.34981 0.35133 0.35573 0.36898 0.38440 0.41079 0.41352 0.41710 0.41964 0.44154 0.44656 0.44855 0.45397 0.45813 0.46680 0.47114 0.48015 0.53403 0.58629 0.70083 0.94954 RFO step: Lambda=-8.59523513D-09. 1 2 0.00068644 0.00000020 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.66659 2.78733 2.44341 2.44342 2.79518 2.78534 2.69714 2.69429 2.67312 2.67724 2.67227 2.68890 2.87114 2.83844 2.10338 2.09618 2.57608 2.07904 2.67601 2.06785 2.65755 2.06819 2.07251 2.07304 2.07425 2.65167 2.06797 2.65600 2.07127 2.67371 2.66803 2.06570 2.06546 2.09134 2.09056 2.08571 2.04319 2.16322 2.05981 2.06016 2.14949 2.07019 2.06351 2.17715 2.01197 2.09406 2.05370 2.12144 2.10803 1.86958 1.89929 1.92962 1.92749 1.94538 1.89221 2.21317 2.01145 2.05856 2.08159 2.12110 2.08048 2.09042 2.07222 2.12055 2.12606 2.08310 2.07402 2.12054 2.08406 2.07859 2.15677 2.00357 2.12269 2.11344 2.09478 2.07496 2.12052 2.07950 2.08316 2.07937 2.08001 2.12381 2.07608 2.12656 2.08055 2.06902 2.12942 2.08475 1.94422 1.94533 1.94553 1.86828 1.87762 1.87915 0.04259 -3.10311 3.05806 0.97405 -1.10230 -0.00155 3.13909 3.14014 -0.00240 -0.01819 3.12633 3.12089 -0.01777 3.13628 -0.00532 -0.00281 3.13877 -3.13690 0.00163 0.00231 3.14083 3.13883 0.00201 0.00152 -3.13529 -3.13865 0.00286 -0.00095 3.14055 0.00030 3.14052 -3.13626 0.00396 0.00029 3.14152 3.13690 -0.00506 2.04184 -2.15585 -0.05565 -1.09457 0.99092 3.09112 2.30731 -0.85282 -1.91009 1.21296 0.19443 -2.96570 3.09896 -0.02286 -0.04564 3.11573 -0.00121 -3.14144 3.13572 -0.00451 0.00004 -3.14120 -3.14147 0.00048 0.00194 -3.14102 -3.13964 0.00058 -0.00093 3.14035 -3.13946 0.00183 3.14012 -0.00014 -0.00051 -3.14077 -3.14062 0.00127 0.00000 -3.14129 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00034 0.00030 0.00000 -0.00003 0.00000 -0.00009 -0.00008 -0.00012 -0.00012 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00005 0.00000 0.00002 0.00003 0.00005 0.00011 0.00014 -0.00003 -0.00006 -0.00011 -0.00014 -0.00148 -0.00153 -0.00145 -0.00139 -0.00144 -0.00136 0.00072 0.00062 0.00085 0.00075 0.00064 0.00054 -0.00014 -0.00003 -0.00015 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 0.00002 0.00005 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 2.66659 2.78711 2.44340 2.44341 2.79519 2.78534 2.69714 2.69428 2.67312 2.67722 2.67228 2.68889 2.87113 2.83847 2.10341 2.09620 2.57609 2.07904 2.67599 2.06786 2.65756 2.06818 2.07251 2.07304 2.07424 2.65166 2.06796 2.65601 2.07127 2.67371 2.66802 2.06571 2.06546 2.09137 2.09055 2.08571 2.04322 2.16321 2.05981 2.06016 2.14952 2.07015 2.06351 2.17709 2.01200 2.09409 2.05371 2.12144 2.10802 1.86969 1.89937 1.92966 1.92742 1.94531 1.89212 2.21325 2.01142 2.05852 2.08158 2.12107 2.08052 2.09040 2.07225 2.12054 2.12605 2.08310 2.07403 2.12054 2.08405 2.07859 2.15671 2.00363 2.12269 2.11344 2.09480 2.07495 2.12052 2.07951 2.08315 2.07937 2.08001 2.12381 2.07608 2.12656 2.08055 2.06901 2.12942 2.08475 1.94418 1.94535 1.94555 1.86824 1.87760 1.87920 0.04293 -3.10281 3.05806 0.97402 -1.10230 -0.00164 3.13901 3.14002 -0.00252 -0.01823 3.12631 3.12086 -0.01779 3.13626 -0.00533 -0.00283 3.13876 -3.13687 0.00164 0.00234 3.14084 3.13879 0.00198 0.00153 -3.13528 -3.13862 0.00291 -0.00096 3.14057 0.00033 3.14058 -3.13615 0.00409 0.00026 3.14146 3.13679 -0.00520 2.04036 -2.15738 -0.05709 -1.09597 0.98947 3.08976 2.30803 -0.85221 -1.90924 1.21370 0.19508 -2.96516 3.09882 -0.02289 -0.04579 3.11568 -0.00123 -3.14148 3.13569 -0.00456 0.00005 -3.14115 -3.14147 0.00051 0.00193 -3.14103 -3.13966 0.00056 -0.00095 3.14032 -3.13946 0.00182 3.14014 -0.00012 -0.00048 -3.14074 -3.14063 0.00128 0.00000 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000005 0.002678 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.480464e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 20 6 8 4 4 17 9 15 16 10 11 12 13 20 14 21 22 14 23 12 24 13 25 26 27 28 18 29 19 30 18 19 31 32 33 34 35 1.4111 1.475 1.293 1.293 1.4791 1.4739 1.4273 1.4258 1.4146 1.4167 1.4141 1.4229 1.5193 1.502 1.1131 1.1093 1.3632 1.1002 1.4161 1.0943 1.4063 1.0944 1.0967 1.097 1.0976 1.4032 1.0943 1.4055 1.0961 1.4149 1.4119 1.0931 1.093 1.1067 1.1063 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 2 2 3 9 9 15 1 1 10 12 12 13 1 1 1 14 14 21 5 5 14 6 6 12 6 6 13 7 7 10 7 7 11 8 8 9 5 5 18 5 5 19 4 4 18 15 15 17 16 16 17 7 7 7 33 33 34 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 8 3 17 17 15 16 16 10 11 11 13 20 20 14 21 22 21 22 22 14 23 23 12 24 24 13 25 25 10 26 26 11 27 27 9 28 28 18 29 29 19 30 30 18 19 19 17 31 31 17 32 32 33 34 35 34 35 35 117.0661 123.9431 118.0185 118.0384 123.1566 118.613 118.2302 124.7412 115.2774 119.9809 117.6684 121.5498 120.7812 107.1189 108.8212 110.559 110.4369 111.4623 108.4158 126.8054 115.2478 117.9466 119.2663 121.5303 119.2028 119.7722 118.7295 121.4984 121.8142 119.3531 118.8327 121.4979 119.4079 119.0942 123.5739 114.7963 121.6211 121.0914 120.0222 118.8863 121.4967 119.1468 119.3562 119.139 119.1759 121.6851 118.9504 121.8431 119.2065 118.5459 122.0065 119.4476 111.3954 111.4593 111.4705 107.0444 107.5796 107.6675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 6 6 6 2 2 3 3 15 15 16 16 9 9 16 16 9 9 15 15 1 1 11 11 1 1 10 10 13 13 20 20 12 12 20 20 12 12 12 13 13 13 1 1 21 21 22 22 5 5 23 23 6 6 24 24 6 6 25 25 5 5 29 29 5 5 30 30 4 4 19 19 4 4 18 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 6 8 8 8 17 17 17 17 9 9 9 9 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 11 14 21 22 18 19 18 19 14 23 14 23 18 29 18 29 19 30 19 30 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 33 34 35 33 34 35 9 28 9 28 9 28 8 28 8 28 7 26 7 26 7 27 7 27 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 2.44 -177.7954 175.2141 55.809 -63.1573 -0.0889 179.8568 179.9167 -0.1375 -1.0424 179.1257 178.8138 -1.0182 179.6955 -0.305 -0.1612 179.8384 -179.7312 0.0932 0.1321 179.9565 179.8415 0.1154 0.0872 -179.6389 -179.8313 0.1637 -0.0546 179.9404 0.0174 179.9388 -179.6947 0.2267 0.0165 179.9958 179.731 -0.2897 116.9888 -123.5213 -3.1884 -62.7144 56.7754 177.1083 132.1993 -48.8632 -109.4403 69.4973 11.1403 -169.9222 177.5573 -1.31 -2.6148 178.5179 -0.0693 -179.991 179.6633 -0.2585 0.0021 -179.9773 -179.9929 0.0278 0.1112 -179.9672 -179.8883 0.0333 -0.0535 179.929 -179.8775 0.105 179.9154 -0.0083 -0.029 -179.9526 -179.9441 0.0729 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,14,9,12,13,15,16,18,19,10,11,8,7,5,17,6,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s1;;s1;s5;s6;s6;s7s10;s7s11;s8s9;s5;s5;s4;s15s17;s16s17;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.099045 0.000000 9.520324 2.162552 0.000000 8.703691 1.220939 1.221052 0.000000 4.767743 4.953047 4.952429 4.266105 0.000000 1.382366 10.476862 10.889970 10.084227 6.098432 0.000000 4.161080 13.229422 13.669432 12.863941 8.868872 2.785118 0.000000 1.458685 8.588168 8.775575 8.052155 3.863157 2.432465 5.091487 0.000000 3.605277 6.400264 6.392053 5.736946 1.470985 4.849144 7.571384 2.489970 0.000000 2.473016 11.391181 11.643443 10.907913 6.744460 1.396588 2.436962 2.881409 5.354375 0.000000 2.321254 11.037710 11.626642 10.759396 7.025477 1.410916 2.432994 3.673194 5.923280 2.454024 0.000000 3.712449 12.746083 13.032000 12.287326 8.142172 2.402965 1.398826 4.280265 6.755800 1.401430 2.807700 0.000000 3.606614 12.423215 13.005556 12.145601 8.363245 2.407169 1.410848 4.834781 7.200211 2.813577 1.388286 2.426264 0.000000 2.315771 7.100142 7.336322 6.577732 2.472280 3.626977 6.397244 1.495821 1.337400 4.330544 4.616014 5.715051 5.922325 0.000000 5.105435 4.129889 4.723980 3.762475 1.407247 6.470844 9.238037 4.507781 2.505051 7.304062 7.198331 8.667860 8.569099 3.051326 0.000000 5.909447 4.723865 4.127981 3.761702 1.408742 7.199966 9.935098 4.899856 2.484766 7.741220 8.177600 9.136170 9.493978 3.628799 2.435708 0.000000 7.300077 2.311725 2.311619 1.476040 2.790065 8.675100 11.459637 6.591637 4.260925 9.457072 9.416529 10.842555 10.796266 5.127717 2.413379 2.413230 0.000000 6.429574 2.738272 3.575261 2.488108 2.429071 7.803306 10.566166 5.881210 3.780641 8.678278 8.452717 10.037183 9.833835 4.405973 1.393034 2.809807 1.403985 0.000000 7.085622 3.575770 2.737446 2.488293 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12.195986 7.201125 4.683265 9.962860 10.427461 11.347669 11.745870 5.953596 3.928440 2.190543 2.169171 3.449078 1.092996 13.677534 7.771577 7.125286 4.738478 9.432040 10.237466 11.858889 12.535144 6.289836 5.022612 2.522297 4.332193 0.000000 6.254416 15.581337 15.874739 15.094103 10.936638 4.882183 2.181732 7.205784 9.555491 4.504413 4.228541 3.276048 2.903515 8.560510 11.488378 11.908970 13.655406 12.854026 13.237408 1.106692 7.240324 7.121787 9.439873 5.386363 5.006686 3.508237 2.859867 8.834247 10.946090 11.702858 13.392457 14.028054 0.000000 6.258934 15.536818 16.034524 15.157272 11.039999 4.886773 2.182214 7.214763 9.689385 4.534708 4.204682 3.313518 2.865241 8.543105 11.433000 12.144964 13.729978 12.799335 13.447204 1.106275 7.034055 7.360277 9.724522 5.431406 4.969373 3.568424 2.786594 8.652386 10.764623 12.057283 13.238740 14.317208 1.779418 0.000000 6.292499 15.621474 15.885272 15.110229 10.859270 4.889895 2.180401 6.970082 9.427142 4.084027 4.647839 2.669894 3.476766 8.421928 11.452660 11.832321 13.645913 12.850010 13.195308 1.103710 6.752097 6.876581 9.273168 4.749039 5.621978 2.415390 3.831285 8.742814 10.913860 11.596461 13.413565 13.985046 1.783475 1.784140 0.000000 1.7992337 0.0755536 0.0736226 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 8514 LenP2D= 27271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.83D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.411833334235 -897.482346391571 -0.070513057336 -890.385179737470 7.097166654102 -897.541553565198 -7.156373827729 -897.757373617649 -0.215820052450 -897.703996947906 0.053376669743 -897.811034783372 -0.107037835466 -897.840705977068 -0.029671193695 -897.842366860964 -0.001660883896 -897.843279578987 -0.000912718024 -897.843354391911 -0.000074812923 -897.843351404921 0.000002986989 -897.843347173577 0.000004231345 -897.843352641048 -0.000005467471 -897.843352708944 -0.000000067897 -897.843352791367 -0.000000082423 -897.843352815767 -0.000000024399 -897.843352818632 -0.000000002865 -897.843352818729 -0.000000000098 -897.843352818757 -0.000000000027 -897.843352819 20 8.946727569267e+02 -4.706228753147e+03 1.607262313071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29481498e+00 1.08867931e+00 -1.99791266e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 6 6 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 1 1 0.009757915 -0.001226419 -0.000040092 0.019327940 -0.085866872 -0.039641031 0.061667993 0.059460324 0.044411434 -0.065788358 0.021585119 -0.004092904 -0.009857136 0.005506264 -0.000693058 0.002665017 -0.013073687 0.002770807 -0.006803752 0.000977449 -0.000062843 -0.004656429 -0.008370826 0.002140561 0.018901986 0.006465076 -0.002026579 0.002343701 0.004382150 -0.001019003 -0.000897140 0.000905690 -0.000156494 -0.002028210 0.003772662 -0.000770112 -0.003338540 -0.004095679 0.000997069 -0.012373452 -0.003578885 -0.001717829 -0.003223325 -0.005964866 -0.000916964 0.000444977 0.004934896 -0.000725682 -0.009998627 0.003492349 -0.000204614 0.007881869 -0.012725219 -0.003718073 0.013903368 0.005171118 0.005847998 -0.011422891 -0.000150293 0.000348020 0.000882691 0.004752966 -0.000979953 0.001006839 0.004882402 -0.001221462 -0.004203026 0.004345513 0.001983406 0.004044187 0.005729048 -0.001373516 0.003552147 -0.002429044 0.000436221 -0.003213910 0.003137336 -0.000599086 -0.002735304 -0.003666033 0.000877692 0.002102458 0.000987790 0.000386000 -0.001897278 -0.000431778 -0.001734020 -0.001344108 0.002767330 0.001091862 0.000894611 0.001672654 0.000714718 -0.000108129 -0.001798381 -0.000793474 -0.002529087 -0.003631340 -0.002411604 -0.002401985 -0.002217469 0.003857549 -0.000557015 0.004298652 -0.000964944 0.085866872 0.015660885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.866898666347 -897.866906397170 -0.000007730822 -897.866906391406 0.000000005763 -897.866906405838 -0.000000014432 -897.866906404788 0.000000001050 -897.866906411073 -0.000000006285 -897.866906411165 -0.000000000091 -897.866906411157 0.000000000008 -897.866906411 8 8.935204405461e+02 -4.664981344951e+03 1.587342365226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85932 0.94607 0.91067 0.98881 1.16272 1.27141 0.21061 0.35518 0.43265 1.13276 0.85883 0.99112 0.93080 1.32273 0.92141 1.04142 0.42950 0.22641 0.35658 1.13276 0.85883 0.99099 0.93120 1.18881 1.07596 1.02082 0.35744 0.30985 0.34537 1.15967 0.83047 0.89476 0.64511 1.00291 0.94700 0.95837 0.17563 0.09129 0.26817 1.17442 0.81392 0.76385 0.42022 0.91442 0.89463 0.77574 -0.11653 -0.28691 0.10730 1.17446 0.81405 0.77596 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AuxInfo=1/0/N:20,14,9,12,13,15,16,18,19,10,11,8,7,5,17,6,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s1;;s1;s5;s6;s6;s7s10;s7s11;s8s9;s5;s5;s4;s15s17;s16s17;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000258015 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,14,9,12,13,15,16,18,19,10,11,8,7,5,17,6,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s1;;s1;s5;s6;s6;s7s10;s7s11;s8s9;s5;s5;s4;s15s17;s16s17;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13538.inp" -scrdir="/scratch/" chk=000258015-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 000258015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.045316 0.014064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.921404e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.2516330451 230 540 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,14,9,12,13,15,16,18,19,10,11,8,7,5,17,6,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s1;;s1;s5;s6;s6;s7s10;s7s11;s8s9;s5;s5;s4;s15s17;s16s17;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.367704 0.000000 9.777169 2.282698 0.000000 8.913453 1.292995 1.293004 0.000000 4.816967 5.041109 5.044412 4.304308 0.000000 1.411098 10.776580 11.155873 10.313231 6.165908 0.000000 4.261013 13.625078 13.985823 13.163468 8.985413 2.853266 0.000000 1.474989 8.742270 8.965679 8.176407 3.921379 2.461890 5.164600 0.000000 3.558720 6.494969 6.477226 5.777321 1.473937 4.832404 7.604765 2.525691 0.000000 2.503432 11.605527 11.826716 11.056560 6.790558 1.414554 2.473107 2.892785 5.357720 0.000000 2.388643 11.491150 12.012942 11.119951 7.147866 1.416734 2.468470 3.734987 5.922549 2.451732 0.000000 3.769511 13.003385 13.233842 12.465465 8.201741 2.442292 1.414102 4.307824 6.766286 1.416082 2.814806 0.000000 3.690346 12.894107 13.390594 12.512911 8.489679 2.442028 1.422904 4.902521 7.210677 2.821917 1.406316 2.427555 0.000000 2.394994 7.244698 7.555633 6.712005 2.537384 3.712688 6.531427 1.502039 1.363202 4.367907 4.773636 5.775471 6.078748 0.000000 5.241364 4.179638 4.805527 3.777548 1.427262 6.640050 9.489405 4.573923 2.551610 7.429437 7.467357 8.827833 8.851850 3.073052 0.000000 5.985971 4.799774 4.181313 3.774502 1.425757 7.277350 10.033495 5.010875 2.493597 7.790494 8.298764 9.184131 9.607394 3.785603 2.448462 0.000000 7.479898 2.378352 2.378605 1.479147 2.825164 8.871585 11.717767 6.707395 4.298254 9.586967 9.723655 10.996949 11.107099 5.254300 2.427518 2.421831 0.000000 6.616628 2.777083 3.654567 2.495557 2.464653 8.021246 10.871092 5.973953 3.831695 8.831666 8.796122 10.229172 10.190890 4.473855 1.403204 2.826818 1.414865 0.000000 7.229174 3.651891 2.776719 2.493457 2.470237 8.563977 11.356140 6.321349 3.798060 9.143341 9.521017 10.543939 10.862054 4.998490 2.835792 1.405495 1.411859 2.468535 0.000000 5.779672 15.142361 15.496255 14.681625 10.494844 4.372578 1.519342 6.657002 9.102443 3.869878 3.858426 2.560556 2.558472 8.043354 11.007768 11.521080 13.234711 12.389307 12.854297 0.000000 2.115138 9.184201 9.483148 8.666762 4.501169 2.707836 5.114239 1.113061 3.187490 2.787647 4.025411 4.133956 5.039564 2.159298 5.050643 5.606215 7.217386 6.432326 6.884289 6.547380 0.000000 2.134283 9.148634 9.101489 8.446035 4.145160 2.786057 5.223043 1.109254 2.672060 2.879038 4.109294 4.237463 5.140201 2.169288 5.076216 4.978928 6.967520 6.435975 6.362859 6.658957 1.802619 0.000000 3.871693 7.162342 6.815160 6.297472 2.183165 4.968351 7.582071 2.724295 1.100178 5.276275 6.145954 6.641443 7.338372 2.115286 3.494963 2.638560 4.846045 4.647753 4.043034 9.034504 3.399094 2.404548 0.000000 2.800145 11.284552 11.376693 10.666660 6.376346 2.194837 3.452142 2.592658 4.920323 1.094262 3.453508 2.171353 3.915915 4.081510 7.133895 7.284424 9.190979 8.527743 8.658526 4.731367 2.311585 2.377034 4.716439 0.000000 2.564920 11.022697 11.667904 10.731654 6.985118 2.166917 3.466123 4.035355 5.911759 3.434374 1.094438 3.909103 2.187196 4.770772 7.150562 8.172837 9.391043 8.409270 9.304249 4.744478 4.470373 4.537516 6.272076 4.349520 0.000000 4.664459 13.695789 13.826544 13.107431 8.814739 3.430481 2.173234 4.955548 7.355787 2.169339 3.911489 1.096726 3.425786 6.454034 9.523511 9.720132 11.631465 10.925340 11.101735 2.767510 4.651976 4.751118 7.122306 2.478886 5.005722 0.000000 4.551840 13.512460 14.096277 13.190552 9.291511 3.431519 2.181968 5.862291 8.077317 3.918880 2.163664 3.424978 1.097004 6.935999 9.565654 10.428085 11.819549 10.863686 11.639403 2.761332 6.041811 6.141873 8.256723 5.012913 2.511674 4.337751 0.000000 2.622093 6.939308 7.581612 6.597216 2.832491 3.964922 6.772375 2.200878 2.152251 4.813073 4.817243 6.168283 6.164979 1.097647 2.821502 4.232943 5.210960 4.183763 5.251969 8.280754 2.622996 3.113331 3.107723 4.686234 4.639525 6.929410 6.926252 0.000000 4.722972 4.825235 5.768318 4.649817 2.190332 6.101629 8.917009 4.239042 2.795650 6.977546 6.835866 8.341388 8.217037 2.794781 1.094323 3.445923 3.416226 2.156409 3.930071 10.424801 4.632514 4.950002 3.872919 6.786000 6.470531 9.090131 8.887731 2.175881 0.000000 6.083009 5.770412 4.838332 4.655527 2.180918 7.265707 9.904793 5.026992 2.686628 7.630529 8.354992 8.984174 9.594054 4.049577 3.441939 1.096070 3.416396 3.922883 2.165001 11.353333 5.642478 4.754561 2.359740 7.049218 8.337158 9.437527 10.457722 4.727485 4.354274 0.000000 7.180122 2.428639 3.973611 2.689798 3.465263 8.575061 11.398541 6.664369 4.734244 9.460979 9.247308 10.834781 10.642628 5.173249 2.186878 3.919527 2.169363 1.093123 3.446990 12.907214 7.063319 7.243559 5.631202 9.224805 8.778445 11.572301 11.251584 4.680612 2.508745 5.015582 0.000000 8.147193 3.975395 2.432472 2.691799 3.470115 9.447360 12.195986 7.201126 4.683265 9.962860 10.427461 11.347669 11.745870 5.953596 3.928439 2.190543 2.169170 3.449079 1.092996 13.677533 7.771576 7.125287 4.738478 9.432039 10.237465 11.858889 12.535143 6.289836 5.022612 2.522297 4.332193 0.000000 6.254416 15.581337 15.874739 15.094103 10.936638 4.882183 2.181732 7.205784 9.555491 4.504413 4.228541 3.276048 2.903515 8.560509 11.488378 11.908970 13.655406 12.854026 13.237408 1.106691 7.240324 7.121787 9.439873 5.386364 5.006687 3.508236 2.859867 8.834247 10.946090 11.702859 13.392458 14.028054 0.000000 6.258934 15.536818 16.034524 15.157272 11.039999 4.886773 2.182215 7.214763 9.689385 4.534708 4.204682 3.313518 2.865241 8.543104 11.433001 12.144964 13.729978 12.799334 13.447204 1.106275 7.034055 7.360277 9.724522 5.431407 4.969374 3.568423 2.786594 8.652386 10.764623 12.057283 13.238740 14.317208 1.779418 0.000000 6.292499 15.621474 15.885272 15.110229 10.859270 4.889895 2.180401 6.970082 9.427141 4.084027 4.647840 2.669894 3.476766 8.421927 11.452660 11.832321 13.645913 12.850010 13.195308 1.103710 6.752098 6.876581 9.273167 4.749040 5.621978 2.415389 3.831285 8.742813 10.913860 11.596461 13.413566 13.985046 1.783475 1.784140 0.000000 C16H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,14,9,12,13,15,16,18,19,10,11,8,7,5,17,6,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s1;;s1;s5;s6;s6;s7s10;s7s11;s8s9;s5;s5;s4;s15s17;s16s17;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7992339 0.0755536 0.0736226 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= 11325 NPrTT= 58435 LenC2= 8514 LenP2D= 27271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.83D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.433448742430 -897.511024282719 -0.077575540289 -886.067029124025 11.443995158694 -897.438027344289 -11.370998220264 -896.324131448512 1.113895895777 -897.838349124072 -1.514217675561 -897.858732284883 -0.020383160811 -897.865507312755 -0.006775027872 -897.866090907082 -0.000583594327 -897.866781931883 -0.000691024801 -897.866840598939 -0.000058667056 -897.866844971303 -0.000004372364 -897.866905079802 -0.000060108499 -897.866905178369 -0.000000098567 -897.866905276587 -0.000000098218 -897.866905285863 -0.000000009276 -897.866905362190 -0.000000076327 -897.866905373621 -0.000000011431 -897.866905373755 -0.000000000135 -897.866905373782 -0.000000000026 -897.866905373780 0.000000000002 -897.866905374 21 8.935204541728e+02 -4.664981321109e+03 1.587342328517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036517. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.19D+03 2.48D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 5.14D+02 6.03D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.27D+00 1.18D-01. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.08D-03 4.80D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.58D-07 5.26D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.20D-11 8.76D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 7.59D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.489 -4.488 171.063 11.645 4.565 101.890 691.341 -2.231 407.741 43.284 33.448 186.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2141.800S 2018-02-22T13:52:05.000+01:00 -18.79887 -18.79879 -18.79812 -14.20986 -9.97911 -9.97472 -9.96686 -9.95499 -9.94328 -9.94306 -9.93941 -9.93917 -9.93763 -9.93690 -9.91449 -9.91107 -9.90926 -9.90780 -9.90651 -9.89407 -1.10748 -0.97303 -0.95206 -0.82414 -0.78193 -0.76864 -0.73493 -0.71274 -0.70021 -0.68227 -0.66950 -0.62890 -0.60513 -0.58806 -0.56259 -0.54842 -0.52817 -0.52678 -0.50097 -0.48741 -0.46752 -0.46630 -0.45890 -0.43605 -0.43108 -0.42410 -0.42220 -0.41572 -0.40862 -0.40081 -0.38765 -0.37908 -0.37465 -0.36851 -0.36545 -0.35164 -0.33990 -0.33561 -0.32985 -0.32120 -0.31129 -0.29958 -0.28769 -0.27424 -0.26923 -0.25984 -0.25599 -0.23724 -0.23317 -0.22977 -0.19382 -0.14102 -0.08523 -0.06875 -0.04222 -0.02748 -0.01045 0.04975 0.05131 0.07649 0.07814 0.08161 0.08406 0.09526 0.09590 0.10371 0.10783 0.13102 0.13583 0.13692 0.14572 0.14753 0.15072 0.15208 0.15863 0.16268 0.17318 0.17867 0.18045 0.18214 0.19147 0.19743 0.20656 0.21517 0.23372 0.23777 0.24344 0.24581 0.25381 0.25924 0.26770 0.27790 0.28291 0.28908 0.29502 0.30044 0.30808 0.30897 0.31646 0.32208 0.32433 0.33193 0.33618 0.33962 0.34735 0.34800 0.35872 0.36003 0.36352 0.37182 0.37327 0.38471 0.38936 0.39191 0.39653 0.39839 0.40441 0.41479 0.41773 0.42112 0.42883 0.43755 0.44709 0.45462 0.46058 0.46762 0.47286 0.50153 0.50459 0.52409 0.53022 0.53680 0.54256 0.55344 0.56137 0.56940 0.60234 0.61666 0.62885 0.63621 0.64632 0.65350 0.67414 0.68146 0.68778 0.70363 0.72157 0.73342 0.73831 0.75380 0.79109 0.82045 0.83527 0.85477 0.86705 0.88412 0.89070 0.89550 0.90685 0.91448 0.93690 0.94018 0.96813 0.98448 0.99417 1.01891 1.02205 1.02894 1.03296 1.04383 1.06263 1.09314 1.10765 1.13305 1.15513 1.17961 1.18954 1.25527 1.26699 1.29229 1.29989 1.32475 1.33474 1.36446 1.41421 1.44885 1.47130 1.54056 1.74031 1.79283 22.25958 22.28753 22.44771 22.51370 22.52748 22.54317 22.56991 22.57681 22.60789 22.62338 22.65313 22.69572 22.69913 22.71967 22.74958 22.77796 31.34328 41.44943 41.55378 41.55677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C C 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 H H -0.269785 -0.211578 -0.212030 0.026615 0.538949 0.351002 0.440159 -0.375360 -0.335195 -0.335250 -0.372807 -0.423888 -0.331076 -0.168186 -0.366224 -0.381739 0.374367 -0.369756 -0.372025 -0.807481 0.217390 0.220176 0.232344 0.244903 0.248927 0.228055 0.231360 0.242020 0.238257 0.241970 0.286354 0.287166 0.230482 0.228742 0.223142 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 20 O O O N C C C C C C C C C C C C C C C C -0.269785 -0.211578 -0.212030 0.026615 0.538949 0.351002 0.440159 0.062207 -0.102851 -0.090347 -0.123880 -0.195833 -0.099716 0.073834 -0.127967 -0.139769 0.374367 -0.083402 -0.084860 -0.125115 0.00000 2.48021151e+00 -9.07745186e-01 3.75159523e-01 3.98488648e+02 -4.48841346e+00 1.71063276e+02 1.16453288e+01 4.56450172e+00 1.01889613e+02 -2.1719 -1.5943 -0.0008 -0.0006 0.0005 7.5227 16.2177 25.0453 27.1587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1525 24.9644 27.0324 53.7396 58.1472 68.5426 81.3867 112.4390 131.4520 153.6746 176.4036 198.4322 240.4141 292.5974 325.9549 331.1905 346.4411 377.4263 410.5842 413.4928 445.9690 465.4546 501.8572 508.1763 510.3459 558.5274 627.1193 633.2174 651.3902 665.5531 710.5038 722.6699 743.0713 770.5097 804.9580 811.9930 826.5261 830.0927 843.0481 847.1285 883.1984 929.4156 964.1014 964.8045 979.0820 986.5569 990.0759 995.6072 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