Gaussian 09 GINC-KIMIK2027 CBGUSER 000212273 EM64L-G09RevD.01 18-Nov-2017 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 317.6457999999998 0 1 AuxInfo=1/0/N:23,21,22,18,19,16,13,12,17,15,14,9,10,20,11,1,4,5,6,7,8,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.2,22.1/rA:35ClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s3s4s9;s9;s10;s4;s1s12;s13s15;s2;s14;s14;s5s6s17;s18;s19;s21s22;s12;s13;s4;s16;s17;s17;s18;s19;s21;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1421.inp" -scrdir="/scratch/" chk=000212273.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 000212273 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 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 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 R37 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 9 10 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 21 21 22 22 23 15 10 17 11 11 14 26 7 20 8 20 8 35 10 11 12 13 15 24 16 25 18 19 16 27 20 28 29 21 30 22 31 23 32 23 33 34 1.7195 1.3985 1.4524 1.2203 1.4003 1.435 1.0336 1.3562 1.3669 1.2932 1.4251 1.372 1.0209 1.4034 1.5024 1.4063 1.4039 1.3948 1.098 1.393 1.0892 1.4044 1.4111 1.4015 1.0919 1.4874 1.1135 1.1064 1.3967 1.0941 1.3941 1.0881 1.3975 1.0899 1.3999 1.0898 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 11 14 7 8 5 5 8 6 10 10 11 2 2 9 3 3 4 9 9 15 10 10 16 4 4 18 1 1 12 13 13 15 2 2 2 20 20 28 14 14 21 14 14 22 5 5 6 18 18 23 19 19 23 21 21 22 2 4 4 4 5 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 14 26 26 20 20 8 35 35 7 11 12 12 9 13 13 4 9 9 15 24 24 16 25 25 18 19 19 12 16 16 15 27 27 20 28 29 28 29 29 21 30 30 22 31 31 6 17 17 23 32 32 23 33 33 22 34 34 115.9923 125.3041 118.6775 115.8211 103.8737 107.3634 111.6859 122.7982 125.4698 108.0345 125.9004 117.9549 116.1046 119.5382 117.9099 122.3237 122.7737 121.1036 116.1133 119.6513 119.3574 120.9848 119.1736 119.8822 120.9312 122.4504 117.0831 120.4611 119.0968 118.8969 122.006 118.8849 120.6972 120.4179 109.2271 101.55 110.8148 111.6935 112.1768 110.885 119.2283 120.5311 120.2403 119.297 120.8388 119.8578 109.0386 127.097 123.8211 120.7252 119.3333 119.9415 120.5617 119.5464 119.8913 119.7256 120.2136 120.0606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 10 10 10 14 14 26 26 11 11 26 26 20 20 7 7 20 8 8 5 35 11 11 12 12 10 10 12 12 10 10 11 11 2 2 9 9 9 9 24 24 10 10 25 25 4 4 19 19 4 4 18 18 1 1 12 12 2 2 28 28 29 29 14 14 30 30 14 14 31 31 18 18 32 32 19 19 33 33 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 10 10 17 17 17 11 11 11 11 14 14 14 14 7 7 20 20 8 20 20 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 13 20 28 29 3 9 3 9 18 19 18 19 8 35 6 17 7 5 17 6 6 2 13 2 13 3 4 3 4 15 24 15 24 16 25 16 25 1 16 1 16 15 27 15 27 21 30 21 30 22 31 22 31 13 27 13 27 5 6 5 6 5 6 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 34 108.3595 -77.0005 -85.1828 156.7282 38.8913 1.0244 179.9143 175.6928 -5.4173 -15.3009 165.5401 169.8952 -9.2639 -0.6252 177.027 0.6027 -177.0565 -0.0067 -0.3868 177.3659 0.4081 -177.1686 -8.6512 176.9546 173.7479 -0.6463 -152.369 28.7211 25.2711 -153.6387 -0.005 179.0775 -177.841 1.2415 -173.5923 5.108 0.8888 179.5891 -179.7983 0.4115 1.1345 -178.6557 -0.4629 179.4456 -179.1492 0.7593 -178.7752 1.4099 0.3562 -179.4588 178.856 -2.0651 -0.3207 178.7582 -179.9636 0.1276 -0.1729 179.9183 76.0815 -101.2547 -172.3903 10.2734 -47.1873 135.4764 -0.1131 179.8518 179.7024 -0.3327 0.0407 179.7466 -179.0474 0.6584 -0.1634 -179.9882 179.8719 0.0471 0.1997 -179.9753 -179.5052 0.3199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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= 13861 NPrTT= 71394 LenC2= 12047 LenP2D= 38634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.86D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00488 0.00679 0.01180 0.01330 0.01399 0.01532 0.01703 0.01782 0.01788 0.01950 0.02020 0.02056 0.02060 0.02071 0.02081 0.02094 0.02104 0.02107 0.02120 0.02122 0.02127 0.02132 0.02142 0.02154 0.02184 0.04497 0.05060 0.06086 0.06701 0.07429 0.07700 0.11510 0.13799 0.14971 0.15914 0.15949 0.15998 0.16000 0.16001 0.16008 0.16018 0.16032 0.16111 0.20961 0.21998 0.22005 0.22089 0.22547 0.22888 0.23454 0.23689 0.24053 0.24665 0.24889 0.24925 0.25035 0.25192 0.26440 0.28348 0.30947 0.32114 0.32469 0.33168 0.33887 0.34158 0.34269 0.34584 0.34823 0.34841 0.34869 0.35023 0.35156 0.35842 0.36355 0.39338 0.40912 0.41097 0.41482 0.41612 0.42033 0.43144 0.43765 0.44222 0.44730 0.45016 0.45244 0.45721 0.45950 0.46034 0.46402 0.47101 0.48040 0.50126 0.51338 0.55331 0.59709 0.82345 0.88425 RFO step: Lambda=-2.50566650D-07. 1 2 0.00165146 0.00000097 0.00000051 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 R37 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 D78 D79 D80 3.44187 2.69103 2.80984 2.40599 2.61757 2.69002 1.94748 2.58137 2.58753 2.55932 2.64036 2.62984 1.92849 2.69676 2.87790 2.68348 2.67199 2.64544 2.06807 2.66277 2.06785 2.68681 2.68986 2.66236 2.06643 2.82567 2.07944 2.08027 2.66812 2.06166 2.66169 2.07304 2.67141 2.07113 2.67441 2.07045 2.06996 2.09148 2.23551 2.00806 2.03961 1.76489 1.87288 2.00450 2.14323 2.13543 1.81935 2.23050 2.05498 1.99768 2.06108 2.10851 2.11044 2.16480 2.08759 2.03073 2.10675 2.03973 2.13667 2.10363 2.10682 2.07241 2.15621 2.03733 2.08964 2.08455 2.07654 2.12209 2.06832 2.10512 2.10966 1.92162 1.82896 1.94494 1.92583 1.91969 1.92118 2.08175 2.08292 2.11851 2.09729 2.09176 2.09385 1.96315 2.16917 2.15049 2.11552 2.07546 2.09221 2.10131 2.08369 2.09816 2.08080 2.10215 2.10022 2.49291 -0.73312 -1.66197 2.55034 0.47307 0.02386 -3.10495 -3.11346 0.04091 -0.11134 3.03211 3.02592 -0.11382 0.00038 3.13454 0.00025 -3.11276 0.00093 -0.00079 3.11258 -0.00086 -3.13505 -0.08392 -3.14098 3.06628 0.00922 -3.12802 0.00139 0.00521 3.13462 0.00634 3.13977 -3.12778 0.00564 -3.07358 0.04046 -0.01882 3.09522 3.13381 -0.01274 0.00084 3.13748 0.01241 3.14011 -3.10216 0.02553 -3.13112 0.01526 0.00856 -3.12824 3.12981 -0.03761 -0.01000 3.10576 3.13990 0.01224 0.00323 -3.12443 1.76860 -1.34143 -2.50413 0.66903 -0.38129 2.79187 -0.00082 3.13983 3.13589 -0.00665 0.00362 3.13729 -3.11211 0.02156 -0.00554 3.14051 3.13701 -0.00013 0.00412 3.14126 -3.12949 0.00766 0.00000 -0.00009 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00006 0.00002 0.00002 0.00004 0.00001 -0.00009 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00014 0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00009 0.00002 0.00007 -0.00007 0.00006 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00003 0.00000 -0.00001 0.00004 -0.00001 0.00005 0.00000 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00007 -0.00005 -0.00004 -0.00007 -0.00002 0.00004 0.00002 0.00003 0.00001 0.00000 0.00005 0.00001 0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00003 0.00015 0.00000 -0.00002 0.00003 -0.00001 0.00010 -0.00008 0.00007 0.00002 -0.00006 0.00001 -0.00008 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 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-0.00007 0.00004 -0.00005 0.00067 0.00041 0.00066 0.00040 0.00072 0.00047 0.00004 0.00004 -0.00008 -0.00008 -0.00003 0.00002 -0.00001 0.00005 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00004 -0.00002 -0.00001 0.00021 -0.00009 -0.00021 0.00005 -0.00001 -0.00004 0.00000 -0.00012 -0.00001 -0.00007 0.00000 0.00020 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00028 0.00005 -0.00005 0.00001 -0.00002 0.00006 0.00006 0.00002 -0.00008 -0.00011 -0.00003 -0.00004 0.00007 -0.00029 0.00023 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00009 -0.00007 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00002 0.00005 -0.00011 0.00031 0.00008 -0.00009 -0.00013 -0.00005 -0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00004 0.00001 0.00007 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00086 -0.00011 -0.00061 -0.00025 -0.00075 0.00009 0.00006 -0.00004 -0.00007 0.00001 0.00004 -0.00010 -0.00007 0.00001 -0.00007 0.00004 -0.00004 -0.00006 0.00002 -0.00009 -0.00001 3.44198 2.69092 2.80977 2.40604 2.61755 2.69002 1.94747 2.58135 2.58744 2.55933 2.64038 2.62999 1.92850 2.69667 2.87786 2.68342 2.67199 2.64544 2.06807 2.66275 2.06785 2.68681 2.68986 2.66236 2.06644 2.82569 2.07946 2.08029 2.66811 2.06166 2.66167 2.07304 2.67141 2.07113 2.67439 2.07045 2.06995 2.09139 2.23557 2.00801 2.03959 1.76488 1.87282 2.00448 2.14324 2.13544 1.81935 2.23026 2.05503 1.99787 2.06083 2.10877 2.11044 2.16482 2.08767 2.03064 2.10671 2.03980 2.13665 2.10362 2.10684 2.07240 2.15620 2.03735 2.08964 2.08454 2.07654 2.12210 2.06831 2.10510 2.10969 1.92165 1.82915 1.94494 1.92585 1.91950 1.92116 2.08174 2.08295 2.11849 2.09730 2.09178 2.09381 1.96325 2.16911 2.15047 2.11554 2.07543 2.09221 2.10131 2.08367 2.09817 2.08079 2.10216 2.10023 2.49368 -0.73231 -1.66204 2.55013 0.47278 0.02467 -3.10505 -3.11301 0.04046 -0.11141 3.03231 3.02621 -0.11326 0.00071 3.13447 0.00051 -3.11295 0.00181 -0.00155 3.11226 -0.00165 -3.13545 -0.08356 -3.14067 3.06631 0.00920 -3.12775 0.00252 0.00579 3.13607 0.00634 3.13967 -3.12806 0.00526 -3.07359 0.04047 -0.01880 3.09526 3.13397 -0.01272 0.00112 3.13761 0.01241 3.14015 -3.10219 0.02555 -3.13098 0.01552 0.00843 -3.12825 3.12964 -0.03767 -0.00991 3.10596 3.13972 0.01202 0.00321 -3.12449 1.76823 -1.34229 -2.50424 0.66842 -0.38154 2.79112 -0.00073 3.13989 3.13585 -0.00672 0.00363 3.13733 -3.11222 0.02148 -0.00553 3.14044 3.13705 -0.00018 0.00405 3.14128 -3.12958 0.00765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000027 0.007207 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.472005e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 9 10 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 21 21 22 22 23 15 10 17 11 11 14 26 7 20 8 20 8 35 10 11 12 13 15 24 16 25 18 19 16 27 20 28 29 21 30 22 31 23 32 23 33 34 1.8214 1.424 1.4869 1.2732 1.3852 1.4235 1.0306 1.366 1.3693 1.3543 1.3972 1.3917 1.0205 1.4271 1.5229 1.42 1.414 1.3999 1.0944 1.4091 1.0943 1.4218 1.4234 1.4089 1.0935 1.4953 1.1004 1.1008 1.4119 1.091 1.4085 1.097 1.4136 1.096 1.4152 1.0956 1.0954 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 11 14 7 8 5 5 8 6 10 10 11 2 2 9 3 3 4 9 9 15 10 10 16 4 4 18 1 1 12 13 13 15 2 2 2 20 20 28 14 14 21 14 14 22 5 5 6 18 18 23 19 19 23 21 21 22 2 4 4 4 5 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 14 26 26 20 20 8 35 35 7 11 12 12 9 13 13 4 9 9 15 24 24 16 25 25 18 19 19 12 16 16 15 27 27 20 28 29 28 29 29 21 30 30 22 31 31 6 17 17 23 32 32 23 33 33 22 34 34 119.8332 128.0853 115.0533 116.8609 101.1207 107.3082 114.8496 122.798 122.3509 104.241 127.7981 117.7415 114.4587 118.0914 120.8087 120.9195 124.0337 119.6102 116.352 120.7077 116.8682 122.4223 120.5293 120.7122 118.7402 123.5419 116.7302 119.7278 119.436 118.9769 121.5865 118.5059 120.6144 120.8749 110.1007 104.7919 111.4371 110.3421 109.9902 110.0754 119.2755 119.3424 121.3815 120.1659 119.849 119.9686 112.4804 124.2844 123.2139 121.2103 118.915 119.8746 120.3963 119.3867 120.2154 119.2213 120.4442 120.334 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 17 17 10 10 10 14 14 26 26 11 11 26 26 20 20 7 7 20 8 8 5 35 11 11 12 12 10 10 12 12 10 10 11 11 2 2 9 9 9 9 24 24 10 10 25 25 4 4 19 19 4 4 18 18 1 1 12 12 2 2 28 28 29 29 14 14 30 30 14 14 31 31 18 18 32 32 19 19 33 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 10 10 17 17 17 11 11 11 11 14 14 14 14 7 7 20 20 8 20 20 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 13 20 28 29 3 9 3 9 18 19 18 19 8 35 6 17 7 5 17 6 6 2 13 2 13 3 4 3 4 15 24 15 24 16 25 16 25 1 16 1 16 15 27 15 27 21 30 21 30 22 31 22 31 13 27 13 27 5 6 5 6 5 6 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 142.833 -42.0046 -95.224 146.1234 27.1051 1.3673 -177.9003 -178.3882 2.3442 -6.3795 173.7268 173.3722 -6.5214 0.0216 179.5958 0.0145 -178.3483 0.0534 -0.0453 178.3378 -0.049 -179.6254 -4.8082 -179.965 175.6848 0.528 -179.2221 0.0798 0.2985 179.6004 0.3632 179.8954 -179.2088 0.3234 -176.1031 2.318 -1.0781 177.343 179.5539 -0.7298 0.0483 179.7646 0.7109 179.9148 -177.7409 1.463 -179.3999 0.8742 0.4907 -179.2352 179.3248 -2.1551 -0.5731 177.947 179.9028 0.7011 0.1853 -179.0165 101.3335 -76.8583 -143.4759 38.3324 -21.8461 159.9622 -0.047 179.899 179.6731 -0.3809 0.2074 179.7534 -178.311 1.2351 -0.3173 179.9379 179.7373 -0.0076 0.2358 179.9809 -179.3065 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.6457999999998 AuxInfo=1/0/N:23,21,22,18,19,16,13,12,17,15,14,9,10,20,11,1,4,5,6,7,8,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.2,22.1/rA:35ClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s3s4s9;s9;s10;s4;s1s12;s13s15;s2;s14;s14;s5s6s17;s18;s19;s21s22;s12;s13;s4;s16;s17;s17;s18;s19;s21;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.867175 0.000000 5.277381 4.147366 0.000000 6.348273 2.736084 2.302134 0.000000 6.649993 3.183530 3.621796 3.417631 0.000000 8.422437 3.395242 4.831300 3.539906 2.273768 0.000000 7.724231 4.234336 3.901432 3.763473 1.356208 2.157188 0.000000 8.707818 4.338561 4.645189 3.850394 2.257650 1.293188 1.372045 0.000000 3.998627 2.420814 2.374931 2.463729 3.415110 4.673005 4.400049 5.059230 0.000000 4.473808 1.398504 3.636522 3.003226 3.372019 4.349972 4.564558 5.044243 1.403351 0.000000 5.149279 2.979444 1.220258 1.400302 3.211755 4.185314 3.765037 4.320777 1.502384 2.588273 0.000000 2.689697 3.688146 2.805553 3.676324 4.422377 5.979999 5.400169 6.247516 1.406323 2.407792 2.468653 0.000000 3.983299 2.401012 4.801227 4.392737 4.336163 5.436236 5.640337 6.189194 2.459130 1.403920 3.870819 2.813870 0.000000 7.611256 3.979832 2.893897 1.435045 4.093199 3.723890 3.956910 3.756154 3.835175 4.419767 2.518499 4.942057 5.816005 0.000000 1.719474 4.148476 4.181806 4.852159 5.180916 6.796799 6.323163 7.190781 2.421551 2.754339 3.763113 1.394770 2.406382 6.199910 0.000000 2.692562 3.672627 5.022796 5.162407 5.163900 6.586188 6.445329 7.185339 2.833532 2.412034 4.332597 2.445757 1.392967 6.587616 1.401512 0.000000 6.708183 1.452385 4.823072 3.553215 2.556022 2.569610 3.600692 3.614048 3.411002 2.417759 3.812681 4.633001 3.124504 4.559439 5.020815 4.424403 0.000000 7.905045 5.184342 2.798397 2.488834 4.778190 4.725442 4.415124 4.408232 4.498113 5.379220 3.014105 5.334861 6.753855 1.404358 6.697508 7.326680 5.748125 0.000000 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-31.1604 16.6889 -4.4348 -7406.4677 -2376.9128 -872.6357 -107.5496 322.2698 152.9934 -56.6480 377.0097 53.0688 -1623.1088 -1398.7456 -567.5304 -39.7380 172.5301 118.4647 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 0 317.6457999999998 AuxInfo=1/0/N:23,21,22,18,19,16,13,12,17,15,14,9,10,20,11,1,4,5,6,7,8,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.2,22.1/rA:35ClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s3s4s9;s9;s10;s4;s1s12;s13s15;s2;s14;s14;s5s6s17;s18;s19;s21s22;s12;s13;s4;s16;s17;s17;s18;s19;s21;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042998 0.000000 5.249512 4.298948 0.000000 6.510266 2.708616 2.348143 0.000000 7.437703 3.400826 6.086752 4.674934 0.000000 8.609020 3.202489 5.909589 3.856157 2.300033 0.000000 8.444397 4.334748 6.453012 4.977286 1.366000 2.167542 0.000000 9.131799 4.309766 6.390660 4.584450 2.323876 1.354336 1.391654 0.000000 4.123281 2.445038 2.420000 2.471982 4.618224 4.926122 5.436694 5.648762 0.000000 4.621180 1.424033 3.762108 3.014534 3.851239 4.293776 4.902045 5.178230 1.427064 0.000000 5.247246 3.033197 1.273195 1.385159 5.050987 4.818578 5.532482 5.452194 1.522921 2.649482 0.000000 2.789843 3.730503 2.746244 3.721524 5.577503 6.226799 6.440754 6.835775 1.420039 2.437132 2.475197 0.000000 4.098973 2.467730 4.888087 4.425227 4.279121 5.204623 5.524814 6.041548 2.471724 1.413958 3.920249 2.814970 0.000000 7.771867 3.932842 2.976635 1.423499 5.485251 4.219786 5.464377 4.778314 3.848722 4.424080 2.525377 4.993826 5.837559 0.000000 1.821359 4.221857 4.145266 4.916018 5.855660 6.862233 6.899985 7.484871 2.450827 2.799830 3.788785 1.399908 2.421830 6.262549 0.000000 2.790791 3.755742 5.055401 5.224114 5.301506 6.446104 6.511313 7.157609 2.863123 2.451316 4.379294 2.451681 1.409079 6.641327 1.408862 0.000000 6.946835 1.486901 5.602405 3.863003 2.533253 2.544974 3.572008 3.651147 3.725313 2.519019 4.345281 4.903622 3.025003 4.895221 5.161738 4.404585 0.000000 8.110311 5.195385 2.901535 2.506891 6.673853 5.537491 6.564700 5.922154 4.574748 5.450059 3.067600 5.447317 6.834647 1.421800 6.816980 7.437867 6.249312 0.000000 8.928355 4.228389 4.373488 2.423881 5.429638 3.658851 5.223268 4.232387 4.860477 5.092549 3.751786 6.141504 6.475255 1.423411 7.309521 7.476781 4.847747 2.460639 0.000000 7.558463 2.444366 5.705023 3.910724 1.369261 1.397218 2.112427 2.216395 4.221171 3.339683 4.538420 5.411704 4.009072 4.699879 5.824624 5.249776 1.495279 6.022616 4.501871 0.000000 9.500291 6.375313 4.263430 3.774878 7.623760 6.233567 7.316964 6.495343 5.971728 6.777094 4.473473 6.856347 8.177940 2.445061 8.227993 8.833307 7.304238 1.411907 2.818101 6.953586 0.000000 10.201712 5.623736 5.368995 3.725131 6.573951 4.664966 6.155949 5.021716 6.192964 6.496540 4.966507 7.416186 7.882877 2.454570 8.637328 8.865803 6.160131 2.836312 1.408505 5.701657 2.440221 0.000000 10.467596 6.569025 5.334678 4.261432 7.595900 5.882939 7.152838 6.120932 6.672410 7.236403 5.267848 7.734009 8.649250 2.839879 9.052059 9.480463 7.281920 2.461789 2.450305 6.833308 1.413649 1.415239 0.000000 2.956932 4.590006 2.304245 3.955926 6.339677 6.876236 7.055947 7.393237 2.149151 3.415417 2.578000 1.094376 3.908970 5.032677 2.190939 3.454636 5.825243 5.194044 6.320455 6.203381 6.567032 7.483561 7.599428 0.000000 4.950589 2.717226 5.880712 5.117063 4.235233 5.206984 5.563818 6.099197 3.465241 2.185657 4.826960 3.908663 1.094257 6.483799 3.409826 2.160025 2.786500 7.598868 6.929472 3.931834 8.890827 8.330908 9.226241 5.002652 0.000000 6.652947 1.832650 3.221194 1.030564 4.037990 3.125416 4.473925 4.068938 2.534912 2.542352 2.046878 3.935954 3.927905 2.100971 4.926326 4.948817 2.902847 3.401217 2.556696 3.089412 4.544242 3.961073 4.780435 4.421027 4.446916 0.000000 2.926615 4.643479 6.114934 6.302259 5.926497 7.250499 7.193685 7.940548 3.956586 3.444766 5.471872 3.442196 2.179594 7.722406 2.182159 1.093507 5.088307 8.531314 8.519847 5.974058 9.926581 9.916437 10.561683 4.362386 2.492303 5.978057 0.000000 7.806195 2.063299 6.251554 4.298627 3.352369 2.743187 4.206857 4.002935 4.497970 3.312429 4.979516 5.731678 3.805125 5.163352 6.011855 5.214021 1.100394 6.565128 4.883819 2.142589 7.507966 6.107329 7.328108 6.636619 3.421793 3.271559 5.849800 0.000000 6.613340 2.149221 6.156771 4.705969 2.676280 3.415023 3.938311 4.336135 4.016120 2.658988 4.939631 4.962882 2.609891 5.852305 4.918216 3.929321 1.100830 7.157802 5.911615 2.138485 8.279441 7.239517 8.330094 5.976579 2.068631 3.812756 4.422784 1.803968 0.000000 7.426701 5.417959 2.190511 2.753097 7.009077 6.182569 7.013210 6.556484 4.288489 5.387898 2.783514 4.907962 6.699011 2.175312 6.306355 7.103337 6.602250 1.090983 3.445398 6.467369 2.188142 3.927211 3.455340 4.471393 7.571892 3.765224 8.186372 7.032207 7.406800 0.000000 8.938340 3.651313 4.876896 2.629542 4.738783 2.768815 4.597556 3.546608 4.820222 4.738508 4.007378 6.196057 6.043241 2.187207 7.222464 7.182397 4.019448 3.454049 1.097005 3.678603 3.914811 2.175080 3.443114 6.557118 6.344342 2.312834 8.172193 3.938501 5.111918 4.350054 0.000000 9.927259 7.331783 4.696161 4.665995 8.573677 7.282563 8.246418 7.476666 6.677028 7.612314 5.154742 7.405974 8.989577 3.434014 8.801363 9.531441 8.319820 2.165895 3.914086 7.970850 1.095996 3.435307 2.177864 6.970335 9.764577 5.514126 10.622448 8.560647 9.266366 2.510109 5.010757 0.000000 11.093531 6.135318 6.401644 4.590799 6.845776 4.746355 6.328285 5.059478 7.022688 7.159038 5.900729 8.307294 8.502604 3.443635 9.469743 9.580410 6.459033 3.931901 2.167675 5.936558 3.436980 1.095637 2.182659 8.453230 8.836942 4.640763 10.600841 6.266555 7.552745 5.022751 2.494204 4.346447 0.000000 11.525297 7.625630 6.349635 5.356647 8.525386 6.739723 7.982372 6.888228 7.764533 8.326396 6.348214 8.807377 9.738395 3.935252 10.135159 10.575655 8.280393 3.452874 3.443162 7.779281 2.183455 2.183711 1.095376 8.634525 10.298655 5.854925 11.656938 8.274155 9.342093 4.361022 4.347944 2.514603 2.519841 0.000000 8.820915 5.253390 6.997366 5.741488 2.101814 3.144334 1.020512 2.120861 6.106750 5.671127 6.192824 6.980908 6.212009 6.170861 7.400141 7.067949 4.520626 7.150456 5.978074 3.100162 7.851391 6.813435 7.715030 7.532082 6.278061 5.345051 7.697975 5.195143 4.768552 7.550732 5.446748 8.715999 6.981922 8.493097 0.000000 0.2991530 0.1570160 0.1130115 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= 250 252 252 252 252 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 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= 13861 NPrTT= 71394 LenC2= 11795 LenP2D= 37282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.12D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 249 249 249 250 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1461.29860265719 -1460.75046031763 0.548142339559 -1461.24047705195 -0.490016734320 -1461.56669832577 -0.326221273822 -1461.58758377928 -0.020885453513 -1461.62364238649 -0.036058607211 -1461.62811462591 -0.004472239420 -1461.62869683165 -0.000582205740 -1461.62875690175 -0.000060070100 -1461.62876699940 -0.000010097642 -1461.62882249895 -0.000055499553 -1461.62882211334 0.000000385610 -1461.62882307001 -0.000000956675 -1461.62882348732 -0.000000417309 -1461.62882357402 -0.000000086696 -1461.62882357760 -0.000000003584 -1461.62882357830 -0.000000000702 -1461.62882357828 0.000000000019 -1461.62882357831 -0.000000000027 -1461.62882358 19 1.456768349142e+03 -7.432423950157e+03 2.512443190833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09720906e-01 -1.23660590e+00 2.24571278e-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 17 8 8 7 7 7 7 7 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 0.038255193 0.021666834 -0.019708933 -0.000042633 0.008144143 0.014453295 -0.003844420 0.039293266 -0.058221358 -0.005573645 0.001387977 0.002639828 0.027845101 -0.002302378 0.000926119 0.029970507 -0.012795228 0.035979081 0.013675119 -0.002853545 0.007861659 -0.053976765 0.012177761 -0.031828137 -0.000199111 0.004612650 -0.001523808 0.004510113 0.000999393 0.005475405 -0.001268134 -0.035498643 0.057584589 -0.000968427 0.005702423 -0.004738101 -0.002390685 -0.001898876 0.000697315 0.018319661 -0.009703860 0.003248966 -0.022489776 -0.011338988 0.010552553 0.008074556 -0.005136910 0.000425472 -0.007472890 -0.012277160 0.008278477 0.007019317 0.009439697 -0.010490313 0.002599508 -0.001074471 0.001254062 -0.022486961 -0.002998579 -0.017044013 -0.003143899 0.005911596 -0.004908104 -0.007074673 -0.004104395 0.007312169 -0.010506362 0.003581467 0.000166845 -0.000866310 -0.002831893 0.001365476 0.000207252 -0.002566335 0.002644114 0.003413280 0.002371728 -0.007146976 0.001599001 -0.000040340 -0.000012869 -0.001578708 -0.004317489 -0.012903591 -0.001336258 0.000156700 0.000201649 -0.001842070 -0.002248281 0.002586689 0.002511393 -0.004106684 0.002822426 -0.000838482 0.003021619 -0.002427378 -0.002548543 -0.001737480 0.002430223 -0.005472267 0.001805219 0.000118361 -0.002078982 -0.000440938 0.001928806 0.058221358 0.014834065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1461.65199275956 -1461.65203760401 -0.000044844447 -1461.65203148630 0.000006117709 -1461.65203875090 -0.000007264599 -1461.65203888324 -0.000000132342 -1461.65203894054 -0.000000057298 -1461.65203894236 -0.000000001819 -1461.65203894265 -0.000000000286 -1461.65203894273 -0.000000000081 -1461.65203894280 -0.000000000072 -1461.65203894 10 1.455750143284e+03 -7.257470923993e+03 2.425460506683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708430 -18.831461 -18.736159 -14.149038 -14.117186 -14.099326 -14.077099 -14.034559 -10.010687 -10.008279 -10.007657 -9.999414 -9.977584 -9.947676 -9.945764 -9.941015 -9.940040 -9.929529 -9.901506 -9.900368 -9.899078 -9.897476 -9.892569 -9.187413 -7.013285 -6.999401 -6.999029 -1.093426 -1.001162 -0.949936 -0.916363 -0.858304 -0.852115 -0.823200 -0.776911 -0.763468 -0.726300 -0.716256 -0.678314 -0.669722 -0.667593 -0.662797 -0.607481 -0.603066 -0.568316 -0.565815 -0.551848 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3.435473 2.899621 2.905716 2.768387 2.977758 3.616352 3.000075 3.119478 2.917878 3.833570 2.922416 2.971519 3.696546 3.102913 3.910278 3.134240 5.236008 5.244914 16.518698 16.516778 16.577492 34.863941 57.409900 57.409084 57.412168 57.408027 57.401823 57.402806 57.394888 57.404588 57.400988 57.391833 57.400277 57.393680 57.396763 57.384081 57.381440 80.112198 80.068503 80.058024 80.051663 80.071364 105.841442 105.843607 561.931401 1.455750143284D+03 PT7101.600S 2017-11-18T19:17:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O N N N N N 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 0.004565 -0.322008 -0.235249 -0.506251 -0.044504 -0.129250 -0.328135 0.012165 0.157000 0.275386 0.109882 -0.309734 -0.346001 0.480329 -0.178590 -0.189391 -0.375251 -0.352652 -0.433981 0.139754 -0.231693 -0.203697 -0.257030 0.295960 0.254747 0.357644 0.259351 0.254427 0.237449 0.301230 0.237697 0.229156 0.229323 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228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70843 -18.83146 -18.73616 -14.14904 -14.11719 -14.09933 -14.07710 -14.03456 -10.01069 -10.00828 -10.00766 -9.99941 -9.97758 -9.94768 -9.94576 -9.94102 -9.94004 -9.92953 -9.90151 -9.90037 -9.89908 -9.89748 -9.89257 -9.18741 -7.01329 -6.99940 -6.99903 -1.09343 -1.00116 -0.94994 -0.91636 -0.85830 -0.85212 -0.82320 -0.77691 -0.76347 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5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97466 1.01024 1.08914 0.92777 1.78886 1.79933 1.79928 0.22840 0.22758 0.22800 0.74656 0.87976 0.87466 0.69480 0.89581 0.91369 1.13231 0.85943 0.93633 0.92277 1.14968 1.02510 1.25622 0.36809 0.25346 0.44799 1.13251 0.85920 0.97040 0.86672 1.29958 1.03558 1.04505 0.45393 0.24986 0.36956 1.15914 0.83105 0.82309 0.76867 0.97287 1.04211 1.10769 0.12070 0.25389 0.40193 1.16013 0.82988 0.92174 0.81558 0.97404 0.89709 0.93786 0.15797 0.26984 0.05532 1.16010 0.82988 0.91809 0.82187 0.95022 0.88086 0.99267 0.09284 0.28954 0.19720 1.15945 0.83084 0.87032 0.68677 0.90380 1.09633 1.02529 0.14670 0.38666 0.24223 1.16045 0.82959 0.95282 0.84582 1.03186 0.85274 0.82784 0.20097 0.24128 0.04332 1.17434 0.81381 0.74877 0.52353 0.90417 0.88406 0.81804 -0.01833 -0.06901 0.17031 1.17444 0.81381 0.76901 0.34348 0.81352 0.90278 0.81070 0.00705 -0.09214 0.11567 1.17449 0.81396 0.78445 0.25739 0.87010 0.85335 0.77403 0.11106 0.07258 0.15385 1.17437 0.81394 0.75311 0.56573 0.88627 0.94571 0.78481 -0.04882 0.17525 0.20063 1.17432 0.81410 0.74931 0.52004 0.89252 0.91902 0.82466 0.02196 0.17501 0.23852 1.17440 0.81411 0.76611 0.31008 0.82309 0.92142 0.82435 -0.10986 -0.15600 0.16638 1.17446 0.81397 0.74398 0.68452 0.82119 0.89741 0.82637 -0.02026 0.00127 0.19303 1.17439 0.81407 0.75511 0.52767 0.93557 0.88686 0.78853 0.14126 0.02476 0.17393 1.17436 0.81414 0.74446 0.66603 0.94851 0.71236 0.95064 0.12037 0.05082 0.15926 1.17436 0.81408 0.75298 0.54887 0.94553 0.89188 0.78512 0.08844 0.11736 0.23060 1.17435 0.81407 0.74908 0.56306 0.90769 0.92241 0.79521 0.08753 0.18439 0.24580 1.17443 0.81402 0.79350 0.30209 0.86287 0.82852 0.87199 0.01389 0.23231 -0.02937 1.17442 0.81412 0.75547 0.53299 0.90874 0.92179 0.77163 -0.03423 0.14722 0.22503 1.17442 0.81415 0.75643 0.51602 0.92062 0.90805 0.77563 0.07345 0.03887 0.22902 1.17441 0.81418 0.75404 0.52962 0.92857 0.89705 0.78056 0.13687 0.02294 0.21729 0.50103 0.18926 0.51355 0.25886 0.47756 0.14787 0.51078 0.22907 0.50878 0.23210 0.51081 0.25707 0.50619 0.18589 0.51278 0.23634 0.51598 0.25954 0.51608 0.25776 0.51597 0.25762 0.48026 0.14651 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 Cl O O N N N N N 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 -0.046385 -0.351395 -0.282404 -0.481115 -0.019456 -0.133257 -0.348389 0.013311 0.050315 0.341681 0.134737 -0.250999 -0.329458 0.465941 -0.135938 -0.222163 -0.340948 -0.349225 -0.443574 0.135741 -0.217181 -0.206645 -0.255532 0.309706 0.227586 0.374573 0.260154 0.259127 0.232122 0.307923 0.250878 0.224475 0.226152 0.226404 0.373238 0.00000 -8.78830538e-02 -2.77000519e+00 -9.08230574e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2234 -7.0407 -0.2308 7.0480 -143.4588 -129.4143 -133.7994 -10.8552 7.8638 4.6815 -7.9013 6.1432 1.7581 -10.8552 7.8638 4.6815 -158.5865 -93.3688 11.2768 -56.1022 -24.2035 43.2925 -59.1309 -64.6497 -1.2969 -18.4487 -7601.9052 -3634.2105 -687.5586 -188.8938 400.9575 79.4391 -100.9532 496.9420 -31.8606 -1820.7101 -1460.5879 -663.4162 -46.7004 250.2510 157.7451 0 -1461.6520389 6.053E-9 3.707E-5 -5.8744073,4.567297,1.3071103,-8.0706069,5.8465242,3.4805494 C01 [X(C15H12Cl1N5O2)] -0.0878831 -2.7700052 -0.0908231 @ -0.000000418 -0.000000697 0.000012794 -0.000012935 0.000133471 -0.000071610 0.000004376 0.000017684 0.000036548 0.000030914 -0.000000365 0.000039221 0.000023248 0.000034712 0.000066936 -0.000044578 -0.000126751 0.000087608 0.000007788 -0.000098767 -0.000014463 0.000009816 0.000148223 -0.000024435 0.000054051 -0.000032212 -0.000007860 -0.000049630 -0.000040487 0.000048461 -0.000016836 -0.000061625 -0.000054187 -0.000034843 -0.000023793 0.000036139 0.000056354 0.000031502 -0.000027192 -0.000030831 -0.000015056 -0.000024357 -0.000003361 0.000013644 -0.000009925 -0.000042682 -0.000015848 0.000027597 0.000016626 0.000015220 0.000029799 0.000005552 0.000001232 0.000010298 -0.000009941 0.000014142 0.000001594 0.000006905 0.000034556 -0.000121793 -0.000003004 -0.000016940 0.000003222 0.000011694 0.000013930 -0.000014605 -0.000000513 -0.000006912 -0.000004966 0.000012540 -0.000001745 -0.000011740 -0.000010394 -0.000004285 0.000006359 0.000007669 0.000022340 0.000011597 0.000002167 -0.000007017 -0.000001075 -0.000003031 -0.000009077 0.000007661 0.000007239 -0.000014285 -0.000025673 -0.000008586 0.000006250 -0.000003762 -0.000008949 0.000004841 0.000007892 0.000005686 -0.000003000 -0.000004406 0.000007144 0.000001493 -0.000002060 0.000007213 -0.000001584 -0.000002347 0.000003550 -0.000012794 -0.000007270 317.6457999999998 AuxInfo=1/0/N:23,21,22,18,19,16,13,12,17,15,14,9,10,20,11,1,4,5,6,7,8,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.2,22.1/rA:35ClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s3s4s9;s9;s10;s4;s1s12;s13s15;s2;s14;s14;s5s6s17;s18;s19;s21s22;s12;s13;s4;s16;s17;s17;s18;s19;s21;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000212273 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H12ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6457999999998 0 1 AuxInfo=1/0/N:23,21,22,18,19,16,13,12,17,15,14,9,10,20,11,1,4,5,6,7,8,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.2,22.1/rA:35ClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s3s4s9;s9;s10;s4;s1s12;s13s15;s2;s14;s14;s5s6s17;s18;s19;s21s22;s12;s13;s4;s16;s17;s17;s18;s19;s21;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9442.inp" -scrdir="/scratch/" chk=000212273-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 000212273 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 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 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| 0.000233 0.000051 0.115507 0.029237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.414090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1914.6081944345 262 612 262 85 85 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 0 317.6457999999998 AuxInfo=1/0/N:23,21,22,18,19,16,13,12,17,15,14,9,10,20,11,1,4,5,6,7,8,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.2,22.1/rA:35ClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s3s4s9;s9;s10;s4;s1s12;s13s15;s2;s14;s14;s5s6s17;s18;s19;s21s22;s12;s13;s4;s16;s17;s17;s18;s19;s21;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042999 0.000000 5.249512 4.298948 0.000000 6.510266 2.708616 2.348142 0.000000 7.437703 3.400826 6.086752 4.674934 0.000000 8.609021 3.202489 5.909588 3.856157 2.300033 0.000000 8.444397 4.334747 6.453012 4.977286 1.365999 2.167543 0.000000 9.131800 4.309766 6.390660 4.584450 2.323876 1.354336 1.391654 0.000000 4.123281 2.445038 2.419999 2.471982 4.618224 4.926122 5.436694 5.648763 0.000000 4.621180 1.424034 3.762107 3.014534 3.851240 4.293776 4.902045 5.178230 1.427063 0.000000 5.247246 3.033197 1.273195 1.385159 5.050987 4.818578 5.532482 5.452194 1.522920 2.649481 0.000000 2.789844 3.730503 2.746244 3.721524 5.577503 6.226799 6.440754 6.835775 1.420039 2.437131 2.475196 0.000000 4.098974 2.467730 4.888087 4.425227 4.279121 5.204623 5.524814 6.041548 2.471724 1.413958 3.920249 2.814971 0.000000 7.771867 3.932842 2.976635 1.423499 5.485251 4.219786 5.464377 4.778314 3.848722 4.424080 2.525377 4.993825 5.837559 0.000000 1.821359 4.221857 4.145265 4.916018 5.855660 6.862233 6.899984 7.484871 2.450827 2.799829 3.788784 1.399908 2.421831 6.262549 0.000000 2.790792 3.755742 5.055401 5.224114 5.301506 6.446104 6.511313 7.157610 2.863123 2.451316 4.379294 2.451682 1.409079 6.641327 1.408863 0.000000 6.946835 1.486901 5.602405 3.863004 2.533253 2.544975 3.572009 3.651148 3.725313 2.519019 4.345281 4.903622 3.025003 4.895222 5.161738 4.404585 0.000000 8.110311 5.195385 2.901535 2.506890 6.673854 5.537491 6.564700 5.922154 4.574748 5.450059 3.067601 5.447317 6.834648 1.421800 6.816980 7.437867 6.249313 0.000000 8.928355 4.228388 4.373487 2.423881 5.429638 3.658851 5.223268 4.232386 4.860477 5.092548 3.751786 6.141504 6.475255 1.423412 7.309521 7.476781 4.847747 2.460639 0.000000 7.558464 2.444366 5.705024 3.910725 1.369261 1.397218 2.112427 2.216395 4.221172 3.339683 4.538420 5.411705 4.009072 4.699880 5.824624 5.249776 1.495280 6.022617 4.501871 0.000000 9.500292 6.375314 4.263430 3.774878 7.623760 6.233567 7.316964 6.495343 5.971728 6.777094 4.473474 6.856347 8.177940 2.445061 8.227993 8.833308 7.304239 1.411907 2.818101 6.953587 0.000000 10.201712 5.623736 5.368995 3.725131 6.573951 4.664965 6.155949 5.021716 6.192964 6.496540 4.966508 7.416186 7.882878 2.454571 8.637328 8.865804 6.160131 2.836313 1.408505 5.701657 2.440221 0.000000 10.467596 6.569024 5.334678 4.261432 7.595900 5.882938 7.152838 6.120932 6.672410 7.236402 5.267849 7.734009 8.649250 2.839879 9.052059 9.480463 7.281920 2.461789 2.450304 6.833308 1.413650 1.415239 0.000000 2.956932 4.590006 2.304245 3.955926 6.339677 6.876236 7.055947 7.393237 2.149151 3.415417 2.578001 1.094376 3.908971 5.032677 2.190938 3.454637 5.825244 5.194044 6.320455 6.203382 6.567032 7.483561 7.599428 0.000000 4.950589 2.717226 5.880711 5.117063 4.235232 5.206983 5.563818 6.099197 3.465240 2.185657 4.826959 3.908663 1.094256 6.483799 3.409825 2.160024 2.786499 7.598867 6.929471 3.931834 8.890826 8.330908 9.226241 5.002652 0.000000 6.652948 1.832650 3.221193 1.030565 4.037990 3.125416 4.473925 4.068939 2.534912 2.542351 2.046878 3.935955 3.927906 2.100971 4.926326 4.948817 2.902847 3.401217 2.556696 3.089412 4.544243 3.961073 4.780435 4.421027 4.446915 0.000000 2.926616 4.643479 6.114934 6.302259 5.926497 7.250499 7.193684 7.940548 3.956585 3.444766 5.471872 3.442197 2.179593 7.722406 2.182159 1.093507 5.088307 8.531313 8.519847 5.974059 9.926581 9.916437 10.561683 4.362387 2.492303 5.978057 0.000000 7.806195 2.063299 6.251553 4.298628 3.352368 2.743187 4.206857 4.002935 4.497970 3.312429 4.979515 5.731678 3.805124 5.163352 6.011855 5.214021 1.100394 6.565128 4.883819 2.142589 7.507966 6.107329 7.328107 6.636619 3.421793 3.271559 5.849800 0.000000 6.613340 2.149221 6.156770 4.705969 2.676279 3.415023 3.938310 4.336134 4.016120 2.658988 4.939630 4.962882 2.609891 5.852305 4.918216 3.929320 1.100829 7.157802 5.911614 2.138485 8.279441 7.239517 8.330094 5.976579 2.068631 3.812756 4.422783 1.803968 0.000000 7.426702 5.417958 2.190511 2.753096 7.009077 6.182568 7.013210 6.556484 4.288489 5.387898 2.783515 4.907962 6.699012 2.175312 6.306355 7.103338 6.602251 1.090982 3.445398 6.467369 2.188142 3.927211 3.455340 4.471393 7.571892 3.765224 8.186372 7.032207 7.406800 0.000000 8.938340 3.651312 4.876895 2.629542 4.738782 2.768815 4.597556 3.546607 4.820222 4.738508 4.007378 6.196056 6.043241 2.187208 7.222463 7.182397 4.019448 3.454049 1.097005 3.678603 3.914811 2.175080 3.443114 6.557118 6.344341 2.312834 8.172192 3.938501 5.111917 4.350054 0.000000 9.927259 7.331783 4.696161 4.665995 8.573677 7.282563 8.246418 7.476666 6.677028 7.612313 5.154743 7.405974 8.989577 3.434014 8.801362 9.531442 8.319821 2.165896 3.914087 7.970850 1.095996 3.435307 2.177865 6.970335 9.764577 5.514126 10.622448 8.560648 9.266366 2.510109 5.010757 0.000000 11.093531 6.135317 6.401644 4.590799 6.845776 4.746354 6.328286 5.059478 7.022688 7.159037 5.900729 8.307294 8.502604 3.443635 9.469742 9.580411 6.459033 3.931901 2.167675 5.936558 3.436980 1.095637 2.182658 8.453230 8.836942 4.640763 10.600841 6.266555 7.552745 5.022750 2.494204 4.346447 0.000000 11.525297 7.625630 6.349634 5.356646 8.525385 6.739722 7.982371 6.888227 7.764532 8.326395 6.348214 8.807376 9.738395 3.935251 10.135158 10.575654 8.280393 3.452873 3.443162 7.779281 2.183455 2.183711 1.095375 8.634525 10.298654 5.854924 11.656938 8.274154 9.342092 4.361021 4.347944 2.514603 2.519841 0.000000 8.820914 5.253390 6.997365 5.741488 2.101814 3.144335 1.020512 2.120861 6.106750 5.671127 6.192824 6.980907 6.212009 6.170861 7.400140 7.067949 4.520626 7.150456 5.978074 3.100162 7.851391 6.813435 7.715030 7.532081 6.278061 5.345051 7.697974 5.195143 4.768552 7.550732 5.446748 8.715999 6.981922 8.493096 0.000000 C15H12ClN5O2 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 0 317.6457999999998 AuxInfo=1/0/N:23,21,22,18,19,16,13,12,17,15,14,9,10,20,11,1,4,5,6,7,8,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,21.2,22.1/rA:35ClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s3s4s9;s9;s10;s4;s1s12;s13s15;s2;s14;s14;s5s6s17;s18;s19;s21s22;s12;s13;s4;s16;s17;s17;s18;s19;s21;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2991530 0.1570160 0.1130115 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= 13861 NPrTT= 71394 LenC2= 11795 LenP2D= 37282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.12D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 246 247 249 249 250 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1461.32880328145 -1460.66232923721 0.666474044242 -1461.28208481936 -0.619755582148 -1461.59115204806 -0.309067228702 -1461.60599757313 -0.014845525071 -1461.64688019334 -0.040882620212 -1461.65098484460 -0.004104651262 -1461.65183082290 -0.000845978300 -1461.65189086126 -0.000060038352 -1461.65190259101 -0.000011729751 -1461.65198173400 -0.000079142992 -1461.65192289743 0.000058836571 -1461.65198468037 -0.000061782945 -1461.65198834019 -0.000003659814 -1461.65198841999 -0.000000079801 -1461.65198847185 -0.000000051866 -1461.65198847752 -0.000000005667 -1461.65198847814 -0.000000000616 -1461.65198847815 -0.000000000011 -1461.65198847819 -0.000000000038 -1461.65198848 20 1.455750463606e+03 -7.257471839913e+03 2.425461193394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628029. 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= 34453 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= 1.50D-14 1.00D-09 XBig12= 8.19D+02 1.70D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.87D+02 4.95D+00. 105 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.37D+00 1.47D-01. 105 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.36D-03 3.65D-03. 94 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.24D-07 3.68D-05. 24 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.48D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 6.20D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.272 5.369 203.387 6.129 -27.783 127.660 621.475 -4.610 397.031 35.818 -90.387 256.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3600.400S 2017-11-18T19:32:29.000+01:00 -100.70842 -18.83145 -18.73615 -14.14903 -14.11718 -14.09933 -14.07708 -14.03455 -10.01067 -10.00828 -10.00765 -9.99940 -9.97758 -9.94769 -9.94574 -9.94100 -9.94003 -9.92952 -9.90151 -9.90038 -9.89909 -9.89749 -9.89258 -9.18740 -7.01327 -6.99939 -6.99902 -1.09342 -1.00116 -0.94993 -0.91636 -0.85830 -0.85211 -0.82319 -0.77690 -0.76348 -0.72629 -0.71625 -0.67831 -0.66972 -0.66759 -0.66279 -0.60748 -0.60306 -0.56831 -0.56581 -0.55185 -0.54540 -0.51819 -0.50745 -0.48393 -0.47736 -0.47322 -0.45449 -0.44834 -0.43805 -0.43482 -0.42444 -0.40933 -0.39259 -0.38951 -0.38011 -0.37113 -0.36741 -0.36221 -0.35988 -0.35666 -0.34440 -0.33736 -0.32916 -0.32256 -0.31588 -0.30924 -0.30310 -0.30011 -0.29483 -0.28075 -0.27809 -0.27418 -0.26723 -0.24834 -0.22242 -0.21943 -0.20868 -0.19118 -0.11606 -0.08998 -0.08053 -0.05640 -0.03051 -0.02850 -0.02067 0.01170 0.01520 0.03194 0.05567 0.07724 0.08742 0.09213 0.10245 0.10781 0.11015 0.11409 0.11690 0.12149 0.12941 0.13859 0.14372 0.14764 0.15445 0.16594 0.16964 0.17258 0.17900 0.18835 0.19451 0.20042 0.22374 0.23187 0.23516 0.23994 0.25356 0.25719 0.26731 0.27111 0.27383 0.27503 0.27812 0.28714 0.29077 0.29732 0.30051 0.30963 0.31838 0.32707 0.33181 0.33665 0.34084 0.34486 0.34921 0.35318 0.35884 0.36509 0.37390 0.37859 0.38091 0.38584 0.38818 0.39502 0.39793 0.40188 0.40694 0.41120 0.41227 0.41567 0.42434 0.43262 0.43939 0.44348 0.45100 0.45699 0.45801 0.46742 0.47710 0.48235 0.48880 0.50086 0.50962 0.51582 0.52025 0.52987 0.54123 0.55102 0.55618 0.57362 0.59288 0.59869 0.60914 0.61822 0.62209 0.62828 0.63703 0.64190 0.65807 0.67960 0.68469 0.69204 0.70098 0.71753 0.73686 0.74343 0.77056 0.78189 0.79281 0.79603 0.79844 0.84494 0.86544 0.88099 0.89305 0.92043 0.92740 0.93407 0.94060 0.94837 0.95969 0.97306 0.98733 0.99766 1.01029 1.02660 1.04441 1.06803 1.07634 1.08262 1.12173 1.13145 1.13897 1.16874 1.17090 1.21791 1.22988 1.24768 1.26457 1.28684 1.30981 1.32279 1.34102 1.35736 1.40080 1.44296 1.45446 1.51165 1.71717 1.75051 5.87042 5.90363 5.90654 8.81146 22.24512 22.32809 22.38711 22.48192 22.55065 22.55494 22.56036 22.56621 22.60044 22.64041 22.65846 22.67410 22.69016 22.75929 22.78155 31.24597 31.36790 31.42177 31.46403 31.53240 41.51489 41.57083 217.71405 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 Cl O O N N N N N 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 -0.046387 -0.351543 -0.282541 -0.481262 -0.019419 -0.133268 -0.348372 0.013322 0.050173 0.341969 0.135134 -0.251087 -0.329268 0.465821 -0.136013 -0.222229 -0.340718 -0.349284 -0.443405 0.135642 -0.217135 -0.206642 -0.255581 0.309709 0.227549 0.374512 0.260176 0.259042 0.232075 0.307915 0.250831 0.224448 0.226168 0.226433 0.373235 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 21 22 23 Cl O O N N N N N C C C C C C C C C C C C C C C -0.046387 -0.351543 -0.282541 -0.106750 -0.019419 -0.133268 0.024863 0.013322 0.050173 0.341969 0.135134 0.058622 -0.101719 0.465821 -0.136013 0.037948 0.150399 -0.041369 -0.192574 0.135642 0.007313 0.019526 -0.029148 0.00000 1.26976888e-01 2.76721933e+00 -1.26638603e-01 3.39272368e+02 5.36902837e+00 2.03387091e+02 6.12940173e+00 -2.77827102e+01 1.27659893e+02 -7.8959 -4.1337 -2.3833 -0.0025 -0.0020 -0.0010 0.5471 16.5456 32.4087 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 -7.7335 16.4987 32.3717 47.0968 53.0605 73.6686 76.7530 94.9627 139.5049 155.3541 168.0399 196.9446 222.4397 264.7265 286.7794 311.6347 319.0327 349.9689 372.7604 385.2550 409.0808 431.0607 447.1390 510.6212 528.6306 541.9741 582.2479 614.7758 623.0683 650.4681 661.1888 677.1806 685.9800 698.3097 736.0765 749.9642 760.5761 768.3524 789.0829 804.7377 821.6119 833.3453 857.0765 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