Gaussian 09 GINC-KIMIK2030 CBGUSER 000237172 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.3019999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,13,6,4,5,12,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21SSS1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;;s4;;s4;s4;s6s7;s6s8;s6;s1s3s5;s2s5;s7;s8;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27092.inp" -scrdir="/scratch/" chk=000237172.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 000237172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 13 2 12 13 12 5 7 8 12 13 9 10 11 9 14 10 15 16 17 18 19 20 21 2.0908 1.7554 1.7331 1.5991 1.4793 1.4026 1.4026 1.4554 1.3503 1.4046 1.4046 1.4938 1.3954 1.0894 1.3955 1.0894 1.0883 1.0883 1.0981 1.0981 1.1009 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 7 4 4 12 9 9 10 4 4 9 4 4 10 6 6 7 6 6 8 6 6 6 18 18 19 1 1 3 2 2 5 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 13 7 8 8 12 13 13 10 11 11 9 14 14 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 3 5 5 5 21 21 96.4405 94.3604 119.9908 119.9791 120.0301 118.5949 122.2884 119.1167 119.4571 120.265 120.2724 119.9107 120.0131 120.0751 119.9117 120.0157 120.0714 120.3452 119.9852 119.6686 120.344 119.9881 119.6668 112.4199 112.4121 110.5454 106.9655 107.0939 107.0944 119.7283 112.3555 127.9161 117.7268 117.4786 124.7946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 1 1 7 7 8 8 5 5 8 8 5 5 7 7 4 4 13 13 4 4 12 12 10 10 11 11 9 9 11 11 9 9 9 10 10 10 4 4 14 14 4 4 15 15 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 12 12 13 13 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 3 5 5 21 12 13 12 13 9 14 9 14 10 15 10 15 1 3 1 3 2 21 2 21 7 16 7 16 8 17 8 17 18 19 20 18 19 20 6 16 6 16 6 17 6 17 0.0025 179.9909 -0.0106 0.0067 -179.9881 -89.6941 90.3172 90.3693 -89.6194 -179.548 0.8479 0.3886 -179.2156 179.551 -0.8491 -0.3856 179.2144 -179.9713 0.0271 0.0178 -179.9838 179.9725 -0.0331 -0.0162 179.9782 -0.102 179.5268 -179.2478 0.381 0.105 -179.5258 179.2507 -0.3801 -150.9412 -30.1708 89.4417 29.92 150.6905 -89.697 -0.1443 -179.7742 179.4596 -0.1703 0.1382 179.7702 -179.4615 0.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 5671 NPrTT= 27322 LenC2= 5042 LenP2D= 16331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.39D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 113 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00647 0.00681 0.01556 0.01636 0.01691 0.01882 0.01962 0.02069 0.02075 0.02102 0.02115 0.02140 0.02250 0.02493 0.03163 0.04616 0.07021 0.07172 0.07277 0.11234 0.13995 0.15288 0.15957 0.15962 0.15998 0.16004 0.16089 0.16271 0.17921 0.21812 0.21990 0.22957 0.23294 0.24755 0.24979 0.25478 0.26179 0.28059 0.31041 0.32770 0.33690 0.33890 0.33978 0.34814 0.34948 0.34981 0.35011 0.35228 0.35803 0.41418 0.41619 0.43563 0.45144 0.45836 0.47973 0.51320 0.59752 RFO step: Lambda=-9.23422377D-07. 1 2 0.00109342 0.00000068 0.00000062 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 4.44722 3.40037 3.37260 3.23569 2.81863 2.68411 2.68338 2.75024 2.62535 2.68198 2.68161 2.86887 2.66471 2.07227 2.66511 2.06730 2.07261 2.07233 2.08675 2.08675 2.09297 2.06796 1.64141 1.54640 2.09659 2.12040 2.06599 2.12654 2.09923 2.05733 2.05702 2.11292 2.11302 2.10848 2.08545 2.08894 2.10281 2.08962 2.09067 2.11314 2.08463 2.08537 2.11891 2.08264 2.08162 1.94685 1.94803 1.93601 1.88665 1.87108 1.87168 1.96678 2.02382 2.29231 2.15555 1.99588 2.13149 0.01653 3.10662 -0.01271 -0.02163 3.09593 -2.34125 0.78568 0.82216 -2.33409 -3.11483 0.05377 0.00562 -3.10897 3.11752 -0.01007 -0.00262 -3.13021 3.12841 0.01418 0.00114 -3.11309 -3.10960 0.05785 0.01791 -3.09784 0.00685 3.13762 -3.11223 0.01854 -0.00386 3.13221 3.11522 -0.03190 -2.62561 -0.51304 1.57304 0.53922 2.65179 -1.54532 -0.00790 -3.13867 3.10663 -0.02414 0.00185 -3.13422 3.12943 -0.00664 -0.00001 -0.00004 -0.00012 -0.00021 -0.00007 -0.00012 -0.00018 -0.00037 0.00037 -0.00007 -0.00010 -0.00006 -0.00015 -0.00002 -0.00015 0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 0.00001 0.00006 -0.00004 0.00001 -0.00008 0.00007 -0.00010 0.00006 0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00004 -0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00004 0.00012 -0.00001 -0.00011 -0.00005 -0.00003 0.00008 0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00013 0.00015 -0.00029 -0.00027 0.00003 0.00000 -0.00010 -0.00010 0.00022 -0.00002 -0.00011 -0.00004 -0.00028 0.00001 -0.00021 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 -0.00002 -0.00011 0.00004 -0.00005 0.00015 -0.00011 0.00018 -0.00005 -0.00013 -0.00005 0.00000 0.00005 0.00008 0.00002 -0.00011 0.00005 0.00006 -0.00012 -0.00001 0.00001 0.00000 0.00003 0.00005 -0.00008 -0.00008 -0.00008 -0.00001 0.00008 0.00005 0.00004 -0.00014 0.00011 0.00002 0.00009 0.00001 -0.00009 0.00053 -0.00111 -0.00076 -0.00029 -0.00001 -0.00049 -0.00082 -0.00010 -0.00043 0.00016 0.00047 -0.00021 0.00010 -0.00019 0.00005 0.00019 0.00043 0.00042 0.00085 0.00074 0.00117 0.00012 -0.00018 -0.00019 -0.00050 0.00008 0.00040 0.00003 0.00034 -0.00011 -0.00009 -0.00005 -0.00003 0.00028 0.00027 0.00027 0.00022 0.00022 0.00022 0.00008 -0.00024 -0.00023 -0.00055 -0.00003 -0.00005 -0.00027 -0.00029 -0.00022 -0.00029 -0.00001 -0.00038 -0.00021 -0.00025 -0.00033 -0.00086 0.00048 -0.00008 -0.00014 0.00000 -0.00004 -0.00004 -0.00008 0.00005 -0.00005 -0.00004 -0.00012 -0.00012 -0.00007 0.00004 0.00016 -0.00007 0.00008 -0.00038 0.00032 -0.00055 0.00025 0.00030 0.00011 -0.00010 -0.00002 -0.00022 0.00007 0.00018 -0.00009 0.00016 -0.00007 -0.00002 0.00013 -0.00011 -0.00010 0.00032 -0.00022 -0.00014 -0.00018 -0.00029 0.00023 0.00019 0.00023 0.00053 -0.00009 -0.00043 -0.00031 -0.00023 0.00058 0.00053 0.00010 -0.00031 -0.00079 0.00097 0.00190 0.00203 0.00113 0.00126 -0.00012 -0.00123 0.00062 -0.00049 0.00006 0.00027 -0.00070 -0.00049 -0.00003 -0.00055 -0.00015 -0.00068 0.00065 -0.00123 0.00077 -0.00111 0.00026 -0.00017 0.00045 0.00003 -0.00034 -0.00002 -0.00054 -0.00021 0.00071 0.00079 0.00076 0.00091 0.00099 0.00096 -0.00041 0.00001 0.00070 0.00112 0.00057 0.00025 0.00036 0.00004 -0.00009 -0.00015 -0.00030 -0.00065 -0.00018 -0.00024 -0.00042 -0.00096 0.00070 -0.00010 -0.00025 -0.00005 -0.00032 -0.00004 -0.00029 0.00003 -0.00007 -0.00006 -0.00013 -0.00013 -0.00013 0.00003 0.00004 -0.00003 0.00002 -0.00023 0.00021 -0.00037 0.00020 0.00017 0.00007 -0.00010 0.00003 -0.00014 0.00009 0.00007 -0.00004 0.00022 -0.00018 -0.00002 0.00013 -0.00011 -0.00007 0.00037 -0.00030 -0.00021 -0.00026 -0.00030 0.00032 0.00023 0.00028 0.00039 0.00002 -0.00041 -0.00023 -0.00021 0.00048 0.00105 -0.00101 -0.00107 -0.00108 0.00096 0.00142 0.00122 0.00103 0.00083 0.00004 -0.00076 0.00041 -0.00039 -0.00013 0.00032 -0.00051 -0.00006 0.00040 0.00030 0.00059 0.00049 0.00078 -0.00141 0.00058 -0.00161 0.00034 0.00023 0.00048 0.00037 -0.00045 -0.00011 -0.00059 -0.00025 0.00099 0.00106 0.00104 0.00113 0.00121 0.00118 -0.00033 -0.00023 0.00047 0.00057 0.00054 0.00020 0.00009 -0.00025 4.44713 3.40022 3.37230 3.23504 2.81844 2.68387 2.68295 2.74928 2.62605 2.68187 2.68136 2.86882 2.66438 2.07223 2.66482 2.06733 2.07253 2.07227 2.08662 2.08662 2.09283 2.06799 1.64145 1.54637 2.09662 2.12018 2.06620 2.12617 2.09943 2.05750 2.05709 2.11282 2.11305 2.10833 2.08554 2.08902 2.10277 2.08984 2.09049 2.11311 2.08476 2.08526 2.11884 2.08302 2.08132 1.94663 1.94777 1.93571 1.88696 1.87131 1.87196 1.96717 2.02384 2.29190 2.15532 1.99567 2.13198 0.01758 3.10561 -0.01378 -0.02271 3.09689 -2.33983 0.78690 0.82319 -2.33327 -3.11480 0.05301 0.00603 -3.10935 3.11740 -0.00974 -0.00313 -3.13027 3.12881 0.01448 0.00173 -3.11260 -3.10882 0.05643 0.01849 -3.09944 0.00719 3.13785 -3.11175 0.01891 -0.00430 3.13210 3.11463 -0.03215 -2.62462 -0.51198 1.57407 0.54035 2.65299 -1.54414 -0.00823 -3.13889 3.10710 -0.02356 0.00239 -3.13402 3.12952 -0.00689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000074 0.005476 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.154575e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 13 2 12 13 12 5 7 8 12 13 9 10 11 9 14 10 15 16 17 18 19 20 21 2.3534 1.7994 1.7847 1.7123 1.4916 1.4204 1.42 1.4554 1.3893 1.4192 1.419 1.5181 1.4101 1.0966 1.4103 1.094 1.0968 1.0966 1.1043 1.1043 1.1075 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -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 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 2 1 5 5 7 4 4 12 9 9 10 4 4 9 4 4 10 6 6 7 6 6 8 6 6 6 18 18 19 1 1 3 2 2 5 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 13 7 8 8 12 13 13 10 11 11 9 14 14 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 3 5 5 5 21 21 94.0457 88.6022 120.1259 121.4901 118.3726 121.8415 120.2772 117.8762 117.8587 121.0615 121.067 120.8068 119.4876 119.6876 120.4821 119.7263 119.7867 121.0739 119.4403 119.4829 121.4044 119.3266 119.2682 111.546 111.6137 110.9252 108.0968 107.2049 107.2393 112.6882 115.9565 131.3397 123.5041 114.3556 122.1255 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 2 2 1 1 7 7 8 8 5 5 8 8 5 5 7 7 4 4 13 13 4 4 12 12 10 10 11 11 9 9 11 11 9 9 9 10 10 10 4 4 14 14 4 4 15 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 2 12 12 13 13 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 13 3 5 5 21 12 13 12 13 9 14 9 14 10 15 10 15 1 3 1 3 2 21 2 21 7 16 7 16 8 17 8 17 18 19 20 18 19 20 6 16 6 16 6 17 6 0.947 177.9962 -0.7283 -1.2395 177.3836 -134.1436 45.0164 47.1064 -133.7336 -178.4667 3.0808 0.3219 -178.1306 178.6209 -0.5767 -0.1503 -179.348 179.2448 0.8123 0.0655 -178.367 -178.1667 3.3144 1.0259 -177.4929 0.3923 179.7723 -178.3177 1.0623 -0.221 179.4624 178.489 -1.8277 -150.4363 -29.3952 90.1284 30.8951 151.9363 -88.5401 -0.4526 -179.8323 177.9968 -1.3829 0.1058 -179.5777 179.303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.3019999999999 AuxInfo=1/0/N:11,9,10,7,8,13,6,4,5,12,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21SSS1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;;s4;;s4;s4;s6s7;s6s8;s6;s1s3s5;s2s5;s7;s8;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.090805 0.000000 2.902170 4.445159 0.000000 4.068820 4.054451 3.146282 0.000000 2.672675 2.646647 2.745092 1.479307 0.000000 6.815220 6.804726 5.146066 2.804475 4.283766 0.000000 4.899853 4.891783 3.739889 1.402624 2.496004 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74118 1.22712 0.98026 1.00516 1.10718 0.90632 1.79747 1.78743 1.80918 0.21032 0.21172 0.20910 0.69456 0.56522 0.83767 0.44698 0.39080 0.88762 0.74111 1.22724 0.97862 1.00697 1.10081 0.89518 1.79544 1.79132 1.80898 0.21055 0.21074 0.20910 0.67116 0.61828 0.83572 0.38640 0.46847 0.88870 0.74102 1.22738 0.97734 1.00838 1.07137 0.88233 1.80620 1.79516 1.79668 0.20995 0.21239 0.21201 0.79671 0.64627 0.66413 0.76058 0.32616 0.67663 1.17430 0.81389 0.75217 0.41947 0.88722 0.80451 0.93179 -0.15008 0.21583 -0.18710 1.17431 0.81387 0.75596 0.29566 0.92324 0.89514 0.80607 -0.25018 -0.29951 0.21290 1.17440 0.81403 0.76078 0.36463 0.91183 0.75246 0.92465 -0.13619 0.20237 -0.23175 1.17438 0.81397 0.75493 0.53214 0.93093 0.75931 0.93336 0.07481 0.23881 0.15243 1.17438 0.81397 0.75491 0.53224 0.93066 0.75930 0.93369 0.07361 0.23716 0.15564 1.17436 0.81403 0.75267 0.53175 0.92665 0.76974 0.93369 0.09825 0.24233 0.14340 1.17436 0.81403 0.75267 0.53167 0.92680 0.76968 0.93357 0.10012 0.24290 0.14158 1.17416 0.81430 0.72465 0.72327 0.88276 0.92965 0.93828 0.14484 0.23543 0.25338 1.17443 0.81370 0.75640 0.86278 0.85300 0.98629 0.78313 0.19927 0.18508 0.32827 1.17436 0.81394 0.74928 0.77689 0.85046 0.99021 0.79815 0.06170 0.22360 0.26961 0.51800 0.23517 0.51801 0.23522 0.51949 0.24172 0.51950 0.24171 0.51261 0.26066 0.51259 0.26067 0.50884 0.25041 0.50439 0.18742 1.9628 3.0735 -0.0984 3.6482 -91.4433 -102.3660 -93.3340 -5.5747 0.2033 0.2485 4.2711 -6.6516 2.3805 -5.5747 0.2033 0.2485 211.7368 49.9519 -0.4867 59.9866 13.5586 -0.3258 70.3926 9.2645 -1.0072 0.2865 -4235.0002 -890.1419 -342.1402 -12.2665 -6.6734 -39.0355 8.3784 -8.3274 12.2149 -920.7212 -781.7131 -224.8487 4.8247 -0.7801 7.5729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.3019999999999 AuxInfo=1/0/N:11,9,10,7,8,13,6,4,5,12,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21SSS1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;;s4;;s4;s4;s6s7;s6s8;s6;s1s3s5;s2s5;s7;s8;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353369 0.000000 2.923429 4.723775 0.000000 4.183619 4.180950 3.373343 0.000000 2.765563 2.802239 2.888229 1.491552 0.000000 7.008476 6.953016 5.488910 2.870088 4.361362 0.000000 5.201517 4.777127 4.560716 1.420371 2.523648 2.463437 0.000000 4.881568 5.258473 3.362382 1.419982 2.540420 2.467457 2.439401 0.000000 6.525758 6.162188 5.478631 2.461170 3.822795 1.419242 1.410102 2.817595 0.000000 6.272786 6.540345 4.529890 2.457047 3.831454 1.419046 2.810569 1.410316 2.431083 0.000000 8.511766 8.449600 6.823435 4.387992 5.879369 1.518140 3.857040 3.859723 2.557806 2.557706 0.000000 1.799399 3.061651 1.712252 2.575513 1.455364 5.291776 3.740016 3.156484 4.948138 4.522061 6.775311 0.000000 2.918665 1.784703 4.097346 2.498867 1.389277 5.186447 3.050118 3.677096 4.408984 4.861148 6.674295 2.436988 0.000000 5.156202 4.409943 5.013118 2.180220 2.730121 3.451533 1.096596 3.434969 2.173154 3.906849 4.729399 3.969806 2.845390 0.000000 4.576416 5.292527 2.901211 2.180289 2.760402 3.452733 3.434334 1.093968 3.911463 2.172243 4.729098 2.947830 3.944146 4.344382 0.000000 7.353830 6.796058 6.444336 3.449264 4.693650 2.178840 2.171090 3.914325 1.096776 3.428529 2.763359 5.861833 5.096252 2.493115 5.008219 0.000000 6.952425 7.399562 4.964298 3.444643 4.707168 2.177309 3.907157 2.168836 3.427651 1.096631 2.761360 5.214690 5.782936 5.003458 2.489929 4.339254 0.000000 8.956135 8.960442 7.179988 4.908158 6.375498 2.180702 4.612366 4.118438 3.429174 2.728353 1.104259 7.214199 7.197857 5.562303 4.813842 3.755351 2.525012 0.000000 9.086970 8.764471 7.645061 4.910411 6.372511 2.181547 4.115031 4.619842 2.723533 3.434276 1.104260 7.414979 6.984241 4.815956 5.564282 2.519292 3.759613 1.787826 0.000000 8.864794 8.997947 6.938413 4.880848 6.348958 2.175419 4.351007 4.346233 3.091120 3.079742 1.107550 7.098001 7.254612 5.175684 5.172788 3.203551 3.186316 1.780328 1.780723 0.000000 3.995143 2.448173 5.045403 2.747820 2.178199 5.017195 2.880718 3.950407 4.115843 4.920936 6.423824 3.453635 1.094318 2.549919 4.404316 4.658284 5.886788 6.963028 6.574183 7.104435 0.000000 1.1073771 0.3038634 0.2485210 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 27322 LenC2= 5008 LenP2D= 16133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.48D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1578.92295243829 -1578.55969598423 0.363256454062 -1579.11845900467 -0.558763020445 -1579.15575715630 -0.037298151627 -1579.23008454510 -0.074327388796 -1579.24604368338 -0.015959138278 -1579.24720841384 -0.001164730462 -1579.24749651685 -0.000288103008 -1579.24752764449 -0.000031127647 -1579.24752979909 -0.000002154593 -1579.24772849241 -0.000198693324 -1579.24772767246 0.000000819946 -1579.24772875303 -0.000001080564 -1579.24772901832 -0.000000265292 -1579.24772921719 -0.000000198872 -1579.24772923048 -0.000000013292 -1579.24772923124 -0.000000000758 -1579.24772923134 -0.000000000100 -1579.24772923140 -0.000000000056 -1579.24772923 19 1.575167657603e+03 -5.762591202997e+03 1.592972587333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72237007e-01 1.20922444e+00 -3.87048549e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.036952629 -0.049032793 0.001558594 -0.033147594 0.070135444 -0.002591178 0.025994509 -0.074379208 0.002687703 -0.006748427 0.003422773 -0.000156416 0.016386571 -0.015684347 0.000628217 0.006448699 0.001531552 -0.000012466 -0.003677192 -0.000300418 0.006082829 -0.003586343 -0.000591229 -0.006085980 0.001789892 -0.000247869 0.003425239 0.001874852 -0.000438134 -0.003392890 0.012162230 -0.001278207 0.000089382 0.004350256 0.051771569 -0.001749863 0.010089481 0.014317916 -0.000480190 -0.002767321 0.000398668 0.003137171 -0.002771006 0.000213775 -0.003166048 0.003522269 0.000333210 0.004189065 0.003558347 0.000083969 -0.004176085 0.000844299 0.001025195 -0.004145424 0.000830041 0.001279646 0.004072355 0.002409824 -0.004056120 0.000136933 -0.000610759 0.001494606 -0.000050948 0.074379208 0.017851331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1579.27773318847 -1579.27775419735 -0.000021008875 -1579.27774077685 0.000013420493 -1579.27775464571 -0.000013868861 -1579.27775588926 -0.000001243541 -1579.27775606323 -0.000000173970 -1579.27775608368 -0.000000020456 -1579.27775608484 -0.000000001156 -1579.27775608490 -0.000000000060 -1579.27775608487 0.000000000025 -1579.27775608 10 1.573988953318e+03 -5.701216245628e+03 1.562962674613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.146939 -88.145726 -88.074239 -9.997307 -9.970826 -9.955716 -9.931056 -9.925496 -9.916897 -9.913949 -9.912353 -9.910457 -9.899109 -7.745892 -7.745119 -7.675153 -5.770543 -5.767078 -5.764099 -5.763636 -5.755679 -5.755555 -5.698174 -5.691190 -5.687269 -0.825937 -0.787637 -0.743171 -0.729672 -0.684473 -0.682935 -0.647496 -0.621571 -0.571204 -0.548247 -0.538372 -0.491779 -0.463987 -0.426307 -0.421004 -0.407515 -0.389698 -0.380794 -0.379445 -0.367232 -0.362400 -0.344734 -0.340659 -0.330841 -0.321556 -0.310598 -0.305634 -0.290302 -0.260958 -0.235365 -0.224227 -0.206991 -0.202744 -0.143973 -0.122480 -0.058053 -0.045879 -0.008837 -0.001203 0.025304 0.063343 0.087323 0.087843 0.098063 0.125492 0.132089 0.146105 0.149940 0.154544 0.165871 0.169258 0.185287 0.192578 0.198954 0.220922 0.236601 0.243922 0.252913 0.269573 0.275949 0.305609 0.315350 0.317678 0.322862 0.333153 0.336079 0.348475 0.360982 0.371627 0.377207 0.388973 0.396018 0.400180 0.405319 0.410460 0.426449 0.428399 0.433562 0.443684 0.452854 0.468377 0.487279 0.495163 0.509425 0.520624 0.526779 0.540909 0.563067 0.572887 0.582070 0.590594 0.620101 0.622607 0.653169 0.674264 0.684850 0.709792 0.731596 0.745775 0.758144 0.789451 0.806655 0.877177 0.885063 0.912459 0.955262 0.970265 0.979160 1.000777 1.034908 1.059706 1.075284 1.079345 1.134013 1.165047 1.196128 1.221636 1.277258 1.350216 1.466460 5.042514 5.066438 5.070595 5.077132 5.095787 5.113736 5.142804 5.165843 5.189771 7.265772 7.379585 7.442527 22.280722 22.455283 22.558832 22.566089 22.569803 22.625868 22.648120 22.675143 22.697916 22.777569 191.480507 191.624694 191.697413 121.096073 121.096273 121.096118 15.955080 15.953967 15.954733 15.954495 15.956646 15.954474 15.954429 15.954894 15.954828 15.956077 18.395359 18.394833 18.392761 17.455028 17.457641 17.460976 17.462775 17.474218 17.475777 17.452298 17.465114 17.469378 1.702094 1.546797 2.029401 1.756977 1.806919 1.610143 2.437246 1.655271 1.632520 1.628330 1.569396 1.469981 1.495905 1.347242 1.370576 1.400036 1.728605 1.174280 0.976010 1.344509 1.458808 1.234899 1.974831 1.865973 1.099539 1.661366 1.348109 1.537967 1.557091 1.152727 1.501297 1.895832 1.829552 2.538159 1.827262 1.536811 1.383418 2.134180 1.802854 2.436291 1.942448 1.246579 1.426250 1.258658 1.456206 1.113988 1.343203 1.221545 1.237307 1.183323 1.105413 1.282814 0.870780 1.049115 1.188252 1.565903 1.538805 1.116681 1.357604 1.210273 1.408574 1.683466 1.817006 1.916188 1.655754 1.702199 1.488600 1.732566 1.506348 2.304992 2.097287 1.976210 2.153621 1.846440 2.158583 1.827042 2.188530 2.454799 2.144233 2.138176 2.116172 2.496329 1.862582 2.483880 2.281650 2.463432 2.775312 2.579368 2.365673 2.703956 2.645921 2.455710 3.484673 2.328812 2.015245 2.571607 2.286954 2.321704 2.634011 2.744130 2.566349 2.523059 3.055886 2.867189 2.979881 2.882322 3.105590 3.067076 2.972971 3.024553 3.173185 2.666818 2.693695 2.996082 2.598555 2.644701 2.716094 2.604530 2.737314 2.924918 13.830380 13.845344 13.865486 13.845637 13.881329 13.852429 13.897705 13.846414 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-0.00001 -0.00164 0.00002 0.00024 0.03711 -0.01372 0.02520 -0.00467 -0.01972 -0.00023 -0.00207 -0.02789 0.01876 0.03660 -0.02098 0.08132 0.07637 0.02370 0.01472 0.03351 -0.02716 0.00065 0.01783 -0.06072 0.06431 -0.00270 0.06276 -0.06227 -0.01559 0.00697 0.00290 0.00245 -0.00763 -0.00656 -0.00380 -0.02322 0.01989 -0.12065 0.02112 -0.02213 0.03993 -0.07804 -0.07089 0.04806 -0.41584 0.04713 0.15134 -0.18540 -0.49059 -0.32427 -0.26303 -0.29054 0.47440 0.60002 0.38578 -1.12828 -0.35393 0.92401 -0.78708 0.76939 0.60920 0.32473 1.03896 -0.62007 -0.90507 -0.53445 -0.06442 1.20867 0.01566 0.21202 -0.06858 -1.34894 -0.27475 -0.04242 0.58769 0.27917 -0.14296 0.05893 -0.10295 -0.15123 -0.87630 -0.64163 0.59139 -0.76359 -0.09371 0.60182 -0.29427 -0.63861 0.52388 -0.06551 0.89578 0.09461 -0.38876 1.20371 -0.22255 -0.70152 0.06136 -0.47758 0.35643 -0.71063 -1.60635 -0.24185 -1.00820 -0.69834 -0.78002 0.48316 -0.43758 -0.18384 -0.50340 0.93420 0.46139 0.65912 1.88269 0.39518 1.61238 -0.12315 -0.46764 0.70250 0.62137 1.65667 3.23251 1.28935 -1.10930 -0.74761 -0.00138 0.03112 -0.00251 -0.18854 0.05758 -0.03357 0.18327 -0.03843 0.16563 -0.15462 -0.28728 -0.10628 -0.03298 -0.03094 -0.07130 -0.03538 -0.10508 -0.06687 -0.01214 0.06715 -0.00273 -0.01506 -0.03142 -0.05617 -0.03049 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74123 1.22705 0.98132 1.00507 1.11736 0.90149 1.79511 1.79022 1.80481 0.21118 0.21322 0.21045 0.65706 0.57288 0.77141 0.42507 0.55940 0.82372 0.74116 1.22717 0.97981 1.00663 1.10309 0.91485 1.79289 1.79463 1.80445 0.21147 0.21213 0.21047 0.63020 0.63362 0.76667 0.37010 0.64382 0.83099 0.74109 1.22729 0.97851 1.00777 1.08457 0.88697 1.80450 1.79194 1.79792 0.21069 0.21268 0.21194 0.76583 0.60626 0.67706 0.79603 0.38374 0.68833 1.17434 0.81392 0.75171 0.44976 0.87911 0.81521 0.91162 -0.14594 0.18969 -0.21207 1.17435 0.81397 0.75574 0.33593 0.91031 0.87145 0.82159 -0.31924 -0.28073 0.11211 1.17445 0.81405 0.75989 0.39246 0.90241 0.76381 0.89764 -0.12277 0.16138 -0.18148 1.17439 0.81399 0.75227 0.55683 0.92548 0.77641 0.90848 0.09295 0.24936 0.14546 1.17440 0.81398 0.75483 0.55270 0.92502 0.76499 0.91575 0.08603 0.22590 0.15984 1.17439 0.81405 0.75125 0.55061 0.91898 0.78372 0.90936 0.09998 0.23583 0.14859 1.17439 0.81405 0.75172 0.55215 0.91974 0.78075 0.91167 0.09837 0.23888 0.14297 1.17419 0.81433 0.72359 0.73060 0.87008 0.92726 0.93473 0.14560 0.23536 0.24926 1.17460 0.81374 0.74105 0.98438 0.83636 0.90943 0.77411 0.20044 0.19777 0.30316 1.17446 0.81396 0.74543 0.81898 0.84544 0.93734 0.79719 0.09986 0.22937 0.27394 0.51593 0.24172 0.51377 0.22550 0.51585 0.25182 0.51574 0.25067 0.50963 0.26320 0.50990 0.26466 0.50609 0.25383 0.50608 0.19909 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S S C C C C C C C C C C H H H H H H H H 0.191942 0.125830 0.126882 0.372652 0.804529 0.438170 -0.395636 -0.373443 -0.386771 -0.384678 -0.804996 -0.935053 -0.735959 0.242348 0.260738 0.232329 0.233594 0.227168 0.225442 0.240085 0.294826 0.00000 9.76404633e-01 1.01472028e+00 4.51762281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4818 2.5792 1.1483 3.7590 -91.4839 -101.8528 -95.4339 -5.0376 -1.9629 2.4404 4.7730 -5.5960 0.8230 -5.0376 -1.9629 2.4404 229.4069 36.0222 39.1097 66.4921 12.5118 17.0867 77.2052 10.7650 22.0038 5.6821 -4419.9985 -899.2475 -501.2968 -20.7207 -77.3142 -24.8135 -207.0831 -78.2903 -201.9146 -956.6460 -856.7104 -238.2543 -62.9729 -36.5482 -0.8017 0 -1579.2777561 8.663E-9 1.111E-4 3.5486119,-4.1604575,0.6118456,-3.7453585,-1.4593566,1.814353 C01 [X(C10H8S3)] 0.9764046 1.0147203 0.4517623 @ 0.000071037 0.000069447 0.000006668 0.000093322 -0.000035818 0.000046638 0.000016019 0.000204910 0.000095188 0.000191010 -0.000001149 -0.000048583 -0.000030839 -0.000568746 -0.000243618 -0.000096812 -0.000024428 -0.000028301 0.000035182 -0.000095157 -0.000009950 -0.000022869 -0.000001480 0.000142274 -0.000044144 0.000029472 -0.000060145 -0.000013382 0.000046907 0.000053821 0.000088833 0.000002834 0.000001128 0.000161311 0.000007548 0.000047252 -0.000207126 0.000355572 0.000006909 0.000013884 0.000024218 -0.000026148 0.000016176 -0.000010548 -0.000015977 -0.000031566 -0.000012444 -0.000015688 -0.000057980 0.000003157 -0.000003317 -0.000047088 -0.000003869 0.000028889 -0.000048952 -0.000026119 -0.000021245 -0.000050729 0.000021705 -0.000021413 -0.000035288 0.000013988 0.000065617 216.3019999999999 AuxInfo=1/0/N:11,9,10,7,8,13,6,4,5,12,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21SSS1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;;s4;;s4;s4;s6s7;s6s8;s6;s1s3s5;s2s5;s7;s8;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000237172 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.3019999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,13,6,4,5,12,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21SSS1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;;s4;;s4;s4;s6s7;s6s8;s6;s1s3s5;s2s5;s7;s8;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31136.inp" -scrdir="/scratch/" chk=000237172-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 000237172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000606 0.000114 0.160177 0.037508 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.201356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.9868725520 170 380 170 58 58 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 21 21 21 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 0 216.3019999999999 AuxInfo=1/0/N:11,9,10,7,8,13,6,4,5,12,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21SSS1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;;s4;;s4;s4;s6s7;s6s8;s6;s1s3s5;s2s5;s7;s8;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353369 0.000000 2.923429 4.723775 0.000000 4.183619 4.180950 3.373343 0.000000 2.765563 2.802240 2.888229 1.491552 0.000000 7.008476 6.953017 5.488909 2.870088 4.361362 0.000000 5.201517 4.777128 4.560716 1.420372 2.523648 2.463437 0.000000 4.881568 5.258474 3.362382 1.419982 2.540420 2.467457 2.439401 0.000000 6.525758 6.162188 5.478630 2.461170 3.822795 1.419242 1.410101 2.817595 0.000000 6.272785 6.540345 4.529889 2.457046 3.831453 1.419045 2.810568 1.410316 2.431083 0.000000 8.511766 8.449601 6.823434 4.387992 5.879368 1.518140 3.857040 3.859723 2.557806 2.557706 0.000000 1.799398 3.061652 1.712251 2.575513 1.455365 5.291777 3.740016 3.156484 4.948138 4.522061 6.775311 0.000000 2.918664 1.784704 4.097346 2.498866 1.389277 5.186446 3.050118 3.677096 4.408983 4.861148 6.674295 2.436988 0.000000 5.156201 4.409943 5.013117 2.180220 2.730120 3.451533 1.096596 3.434970 2.173154 3.906849 4.729399 3.969806 2.845389 0.000000 4.576416 5.292528 2.901210 2.180289 2.760403 3.452733 3.434334 1.093968 3.911463 2.172243 4.729098 2.947830 3.944146 4.344382 0.000000 7.353830 6.796058 6.444335 3.449264 4.693649 2.178841 2.171090 3.914325 1.096776 3.428528 2.763360 5.861833 5.096251 2.493116 5.008219 0.000000 6.952425 7.399562 4.964297 3.444643 4.707168 2.177308 3.907157 2.168836 3.427650 1.096631 2.761360 5.214690 5.782935 5.003458 2.489929 4.339254 0.000000 8.956134 8.960442 7.179987 4.908157 6.375497 2.180701 4.612365 4.118438 3.429174 2.728353 1.104258 7.214199 7.197857 5.562303 4.813842 3.755350 2.525012 0.000000 9.086969 8.764471 7.645060 4.910411 6.372510 2.181547 4.115031 4.619842 2.723533 3.434276 1.104260 7.414979 6.984241 4.815956 5.564282 2.519291 3.759613 1.787826 0.000000 8.864793 8.997948 6.938412 4.880848 6.348958 2.175420 4.351006 4.346233 3.091120 3.079742 1.107550 7.098001 7.254611 5.175684 5.172787 3.203551 3.186315 1.780328 1.780724 0.000000 3.995143 2.448174 5.045403 2.747820 2.178200 5.017195 2.880718 3.950407 4.115843 4.920936 6.423824 3.453636 1.094318 2.549919 4.404317 4.658284 5.886789 6.963028 6.574183 7.104435 0.000000 C10H8S3 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 0 216.3019999999999 AuxInfo=1/0/N:11,9,10,7,8,13,6,4,5,12,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21SSS1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;;s4;;s4;s4;s6s7;s6s8;s6;s1s3s5;s2s5;s7;s8;s9;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1073772 0.3038634 0.2485210 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= 5671 NPrTT= 27322 LenC2= 5008 LenP2D= 16133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.48D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1578.98022660008 -1578.62003946212 0.360187137960 -1579.09782166109 -0.477782198966 -1579.10989787716 -0.012076216070 -1579.23316349342 -0.123265616258 -1579.26854468580 -0.035381192381 -1579.27538842311 -0.006843737314 -1579.27722428846 -0.001835865345 -1579.27755579750 -0.000331509041 -1579.27757519300 -0.000019395500 -1579.27757676820 -0.000001575198 -1579.27772383543 -0.000147067236 -1579.27772224695 0.000001588483 -1579.27772215316 0.000000093793 -1579.27772399429 -0.000001841139 -1579.27772420282 -0.000000208528 -1579.27772420930 -0.000000006472 -1579.27772420940 -0.000000000103 -1579.27772420944 -0.000000000046 -1579.27772420944 0.000000000009 -1579.27772421 20 1.573989047795e+03 -5.701216324796e+03 1.562962680239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146888. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.84D-15 1.52D-09 XBig12= 1.12D+03 1.42D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.84D-15 1.52D-09 XBig12= 7.25D+02 4.93D+00. 63 vectors produced by pass 2 Test12= 9.84D-15 1.52D-09 XBig12= 6.28D+00 3.51D-01. 63 vectors produced by pass 3 Test12= 9.84D-15 1.52D-09 XBig12= 8.70D-03 1.23D-02. 51 vectors produced by pass 4 Test12= 9.84D-15 1.52D-09 XBig12= 6.88D-06 2.55D-04. 13 vectors produced by pass 5 Test12= 9.84D-15 1.52D-09 XBig12= 1.01D-09 4.45D-06. 2 vectors produced by pass 6 Test12= 9.84D-15 1.52D-09 XBig12= 3.68D-13 9.66D-08. 1 vectors produced by pass 7 Test12= 9.84D-15 1.52D-09 XBig12= 4.58D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.762 24.216 185.830 -4.057 2.203 79.443 544.697 243.438 762.259 -35.330 -35.612 145.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT886.100S 2018-01-10T10:38:00.000+01:00 -88.14694 -88.14573 -88.07425 -9.99731 -9.97083 -9.95572 -9.93105 -9.92549 -9.91689 -9.91394 -9.91235 -9.91045 -9.89911 -7.74589 -7.74512 -7.67516 -5.77054 -5.76708 -5.76410 -5.76363 -5.75568 -5.75555 -5.69818 -5.69120 -5.68728 -0.82594 -0.78764 -0.74317 -0.72967 -0.68447 -0.68293 -0.64750 -0.62157 -0.57120 -0.54825 -0.53837 -0.49178 -0.46399 -0.42630 -0.42100 -0.40751 -0.38970 -0.38079 -0.37944 -0.36723 -0.36240 -0.34473 -0.34066 -0.33084 -0.32155 -0.31060 -0.30563 -0.29031 -0.26096 -0.23536 -0.22423 -0.20699 -0.20274 -0.14397 -0.12248 -0.05805 -0.04588 -0.00884 -0.00120 0.02531 0.06334 0.08733 0.08785 0.09806 0.12550 0.13209 0.14611 0.14994 0.15454 0.16587 0.16925 0.18529 0.19260 0.19897 0.22090 0.23662 0.24392 0.25292 0.26959 0.27596 0.30564 0.31539 0.31767 0.32287 0.33318 0.33608 0.34848 0.36099 0.37164 0.37721 0.38899 0.39603 0.40022 0.40532 0.41046 0.42648 0.42843 0.43355 0.44368 0.45282 0.46837 0.48728 0.49513 0.50942 0.52061 0.52677 0.54089 0.56306 0.57287 0.58207 0.59062 0.62007 0.62260 0.65314 0.67425 0.68483 0.70978 0.73157 0.74577 0.75815 0.78942 0.80666 0.87718 0.88507 0.91248 0.95526 0.97027 0.97915 1.00080 1.03493 1.05970 1.07528 1.07935 1.13401 1.16506 1.19614 1.22168 1.27724 1.35022 1.46646 5.04251 5.06643 5.07059 5.07713 5.09579 5.11374 5.14280 5.16586 5.18976 7.26577 7.37958 7.44251 22.28072 22.45528 22.55883 22.56610 22.56981 22.62587 22.64812 22.67514 22.69792 22.77758 191.48051 191.62469 191.69741 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 S S S C C C C C C C C C C H H H H H H H H 0.191949 0.125814 0.126825 0.372755 0.804399 0.438233 -0.395651 -0.373426 -0.386766 -0.384826 -0.805023 -0.934878 -0.735997 0.242371 0.260701 0.232339 0.233625 0.227174 0.225446 0.240091 0.294843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S C C C C C C C C C C 0.191949 0.125814 0.126825 0.372755 0.804399 0.438233 -0.153279 -0.112725 -0.154427 -0.151201 -0.112313 -0.934878 -0.441154 0.00000 9.74571866e-01 -1.09526091e+00 1.93529262e-01 2.40762001e+02 2.42155574e+01 1.85829729e+02 -4.05707986e+00 2.20313541e+00 7.94428479e+01 -31.4628 -8.9316 -3.4669 0.0012 0.0018 0.0018 5.5031 52.0891 59.5820 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 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