Gaussian 09 GINC-KIMIK2069 CBGUSER 000142410 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s5;s6;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7466.inp" -scrdir="/scratch/" chk=000142410.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 2 3 5 9 4 6 10 4 11 12 13 14 6 7 8 15 16 17 18 1.5381 1.5354 1.5089 1.092 1.5354 1.5089 1.092 1.54 1.0951 1.0953 1.0952 1.0951 1.4274 1.3337 1.3338 1.0838 1.0839 1.0838 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 11 2 2 2 3 3 13 1 1 6 2 2 5 5 5 15 6 6 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 9 5 9 9 4 6 10 6 10 10 4 11 12 11 12 12 3 13 14 13 14 14 6 7 7 5 8 8 15 16 16 17 18 18 90.0367 87.8929 116.7334 115.084 118.4476 119.8662 90.0343 87.9026 116.7434 115.0934 118.4446 119.8524 89.9619 115.6733 113.7223 114.7614 113.6797 108.3309 89.9671 113.7174 115.6859 113.6761 114.7642 108.3215 92.1062 133.0491 134.8444 92.0982 133.0562 134.8452 120.1525 120.8561 118.9915 120.1429 120.8547 119.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 3 3 9 9 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 1 1 1 11 11 11 12 12 12 1 1 7 7 1 1 6 6 2 2 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 4 6 10 4 6 10 4 6 10 4 11 12 4 11 12 4 11 12 6 7 6 7 6 7 3 13 14 3 13 14 3 13 14 5 8 5 8 5 8 2 13 14 2 13 14 2 13 14 2 8 2 8 15 16 15 16 17 18 17 18 -0.0554 115.0546 -122.3087 -115.156 -0.046 122.5907 122.1997 -122.6903 -0.0536 0.0552 -117.6161 116.0569 87.7457 -29.9256 -156.2526 -120.7395 121.5892 -4.7378 0.0486 -179.7747 -89.0051 91.1716 119.9135 -59.9099 0.0552 -115.9439 117.7357 -87.6448 156.3561 30.0357 120.8592 4.86 -121.4603 0.0486 179.8652 89.1038 -91.0796 -119.8303 59.9862 -0.0553 115.981 -118.5494 118.4212 -125.5425 -0.073 -116.0954 -0.059 125.4105 -0.0496 -179.8605 179.7684 -0.0425 -0.1424 179.8893 -179.8935 0.1382 0.1591 -179.8817 179.9006 -0.1403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2314 LenP2D= 8797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 8.74D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.01127 0.01428 0.02065 0.02118 0.02949 0.02965 0.02965 0.02975 0.02981 0.03785 0.04332 0.04436 0.04963 0.04972 0.05738 0.05775 0.06328 0.06591 0.08099 0.10486 0.11023 0.15807 0.16000 0.16000 0.16010 0.17531 0.17954 0.24847 0.24987 0.26085 0.27755 0.28885 0.28897 0.31653 0.34207 0.34220 0.34229 0.34253 0.34585 0.34591 0.35443 0.35534 0.35537 0.35543 0.36386 0.58627 0.60423 RFO step: Lambda=-2.34501433D-06. 1 2 3 0.00205173 0.00000662 0.00000000 0.00002826 0.00002792 0.00002792 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.02536 2.97821 2.90865 2.07966 2.97807 2.90871 2.07967 2.97500 2.08431 2.08497 2.08500 2.08430 2.83425 2.56517 2.56517 2.07122 2.07245 2.07122 2.07245 1.56230 1.53797 2.15990 2.00482 2.04830 2.04629 1.56239 1.53791 2.15984 2.00494 2.04840 2.04611 1.57925 2.00175 1.97298 2.02330 1.97718 1.89624 1.57925 1.97275 2.00198 1.97699 2.02345 1.89628 1.60365 2.32780 2.35162 1.60366 2.32778 2.35163 2.11880 2.12386 2.04047 2.11880 2.12385 2.04047 -0.00042 2.00509 -2.15026 -2.00581 -0.00031 2.12754 2.14924 -2.12844 -0.00060 0.00042 -2.07688 2.01924 1.53109 -0.54621 -2.73328 -2.24066 1.96522 -0.22185 0.00031 -3.12607 -1.54588 1.61092 2.22511 -0.90127 0.00042 -2.01813 2.07795 -1.53022 2.73442 0.54730 2.24154 0.22299 -1.96412 0.00031 3.12703 1.54658 -1.60989 -2.22432 0.90239 -0.00043 2.01433 -2.05924 2.05809 -2.21034 -0.00073 -2.01549 -0.00073 2.20888 -0.00033 -3.12669 3.12570 -0.00066 0.00212 3.13166 -3.11807 0.01147 -0.00240 -3.13189 3.11825 -0.01124 -0.00016 -0.00007 -0.00010 -0.00011 -0.00006 -0.00011 -0.00011 -0.00015 -0.00015 0.00001 0.00001 -0.00014 -0.00045 -0.00012 -0.00013 -0.00006 -0.00004 -0.00006 -0.00004 0.00000 -0.00005 -0.00006 -0.00018 0.00007 0.00013 0.00000 -0.00005 -0.00006 -0.00018 0.00007 0.00013 0.00000 0.00000 -0.00002 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00005 0.00000 0.00005 0.00006 -0.00011 0.00005 0.00006 -0.00011 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00000 -0.00018 -0.00007 0.00018 0.00000 0.00011 0.00007 -0.00011 0.00000 0.00000 -0.00006 -0.00005 -0.00005 -0.00011 -0.00010 0.00004 -0.00002 -0.00001 0.00000 0.00008 0.00001 0.00009 -0.00005 0.00002 0.00000 0.00005 0.00005 0.00005 0.00010 0.00011 -0.00004 0.00001 0.00002 0.00000 -0.00008 -0.00001 -0.00009 0.00005 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00008 -0.00008 0.00000 -0.00001 -0.00001 0.00009 0.00009 0.00002 0.00001 -0.00009 -0.00010 -0.00088 -0.00020 -0.00036 -0.00033 -0.00019 -0.00037 -0.00033 -0.00147 -0.00062 -0.00039 -0.00039 -0.00063 -0.00082 -0.00023 -0.00023 -0.00022 -0.00036 -0.00022 -0.00036 -0.00009 0.00000 0.00082 -0.00221 0.00037 0.00063 -0.00011 0.00001 0.00084 -0.00223 0.00034 0.00068 0.00009 0.00092 -0.00101 0.00111 -0.00169 0.00042 0.00011 -0.00096 0.00087 -0.00164 0.00106 0.00041 0.00000 0.00029 -0.00033 -0.00001 0.00030 -0.00033 0.00058 -0.00009 -0.00047 0.00058 -0.00009 -0.00047 -0.00002 -0.00224 -0.00093 0.00219 -0.00004 0.00128 0.00094 -0.00128 0.00003 0.00002 -0.00153 -0.00203 0.00004 -0.00151 -0.00201 -0.00107 -0.00262 -0.00311 0.00004 0.00355 0.00004 0.00355 0.00118 0.00469 0.00002 0.00199 0.00151 -0.00001 0.00196 0.00148 0.00110 0.00307 0.00258 0.00004 -0.00356 0.00002 -0.00358 -0.00114 -0.00474 -0.00002 -0.00139 -0.00136 0.00139 0.00002 0.00004 0.00142 0.00005 0.00008 -0.00004 0.00363 -0.00362 0.00006 -0.00349 -0.00120 0.00144 0.00373 0.00355 0.00128 -0.00151 -0.00378 0.00115 0.00010 0.00001 -0.00008 0.00012 0.00001 -0.00008 0.00058 0.00006 0.00047 0.00047 0.00008 -0.00059 -0.00008 -0.00008 0.00005 0.00026 0.00005 0.00026 -0.00011 -0.00029 -0.00035 -0.00023 0.00016 0.00048 -0.00008 -0.00031 -0.00035 -0.00024 0.00018 0.00047 0.00012 -0.00067 0.00000 0.00118 -0.00030 -0.00028 0.00007 0.00002 -0.00065 -0.00032 0.00122 -0.00028 0.00029 0.00007 -0.00041 0.00031 0.00006 -0.00042 0.00007 -0.00021 0.00011 0.00007 -0.00021 0.00011 0.00018 -0.00005 0.00017 0.00040 0.00017 0.00039 0.00015 -0.00008 0.00014 -0.00018 -0.00141 -0.00045 -0.00054 -0.00177 -0.00082 0.00024 -0.00098 -0.00003 -0.00018 0.00277 0.00007 0.00302 -0.00060 0.00235 -0.00018 0.00014 0.00106 0.00019 0.00051 0.00144 -0.00058 -0.00026 0.00066 -0.00018 -0.00300 -0.00040 -0.00322 0.00026 -0.00255 0.00018 0.00017 0.00056 -0.00020 -0.00021 0.00018 0.00019 0.00018 0.00057 0.00019 0.00306 -0.00283 0.00005 0.00090 -0.00138 0.00504 0.00277 -0.00093 0.00121 -0.00489 -0.00275 0.00025 -0.00010 -0.00035 -0.00041 -0.00007 -0.00036 -0.00041 -0.00088 -0.00056 0.00008 0.00007 -0.00055 -0.00141 -0.00031 -0.00031 -0.00017 -0.00010 -0.00017 -0.00010 -0.00019 -0.00029 0.00044 -0.00240 0.00068 0.00122 -0.00019 -0.00029 0.00045 -0.00242 0.00066 0.00125 0.00020 0.00026 -0.00100 0.00229 -0.00199 0.00014 0.00017 -0.00094 0.00022 -0.00196 0.00228 0.00013 0.00028 0.00035 -0.00076 0.00029 0.00035 -0.00076 0.00065 -0.00030 -0.00036 0.00065 -0.00029 -0.00036 0.00016 -0.00225 -0.00073 0.00255 0.00013 0.00165 0.00106 -0.00135 0.00017 -0.00016 -0.00293 -0.00248 -0.00050 -0.00327 -0.00282 -0.00083 -0.00360 -0.00315 -0.00014 0.00631 0.00010 0.00655 0.00063 0.00708 -0.00016 0.00213 0.00257 0.00018 0.00247 0.00291 0.00052 0.00281 0.00325 -0.00014 -0.00655 -0.00037 -0.00679 -0.00093 -0.00734 0.00016 -0.00121 -0.00080 0.00119 -0.00019 0.00023 0.00161 0.00023 0.00064 0.00014 0.00669 -0.00644 0.00011 -0.00259 -0.00257 0.00647 0.00649 0.00261 0.00249 -0.00640 -0.00652 3.02561 2.97811 2.90830 2.07925 2.97801 2.90835 2.07926 2.97413 2.08375 2.08506 2.08507 2.08375 2.83284 2.56486 2.56486 2.07104 2.07235 2.07105 2.07235 1.56210 1.53768 2.16033 2.00242 2.04898 2.04750 1.56220 1.53762 2.16029 2.00251 2.04906 2.04735 1.57945 2.00201 1.97198 2.02559 1.97519 1.89638 1.57943 1.97181 2.00220 1.97502 2.02572 1.89641 1.60393 2.32815 2.35086 1.60396 2.32813 2.35087 2.11945 2.12356 2.04012 2.11945 2.12356 2.04011 -0.00026 2.00284 -2.15098 -2.00327 -0.00017 2.12919 2.15030 -2.12979 -0.00042 0.00026 -2.07981 2.01676 1.53059 -0.54948 -2.73610 -2.24150 1.96162 -0.22500 0.00018 -3.11975 -1.54578 1.61747 2.22574 -0.89419 0.00026 -2.01600 2.08052 -1.53004 2.73689 0.55022 2.24206 0.22580 -1.96087 0.00018 3.12047 1.54621 -1.61668 -2.22524 0.89505 -0.00026 2.01312 -2.06004 2.05928 -2.21053 -0.00050 -2.01388 -0.00050 2.20952 -0.00018 -3.12001 3.11926 -0.00056 -0.00047 3.12909 -3.11160 0.01796 0.00021 -3.12940 3.11186 -0.01776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000452 0.000084 0.008794 0.002054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.820039e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 2 3 5 9 4 6 10 4 11 12 13 14 6 7 8 15 16 17 18 1.601 1.576 1.5392 1.1005 1.5759 1.5392 1.1005 1.5743 1.103 1.1033 1.1033 1.103 1.4998 1.3574 1.3574 1.096 1.0967 1.096 1.0967 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 11 2 2 2 3 3 13 1 1 6 2 2 5 5 5 15 6 6 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 9 5 9 9 4 6 10 6 10 10 4 11 12 11 12 12 3 13 14 13 14 14 6 7 7 5 8 8 15 16 16 17 18 18 89.513 88.119 123.7529 114.8676 117.359 117.2435 89.5181 88.1158 123.7499 114.8743 117.3647 117.2332 90.4844 114.6919 113.0437 115.9265 113.2842 108.6467 90.4845 113.0303 114.7049 113.2729 115.9349 108.6488 91.8821 133.3732 134.7379 91.8831 133.3719 134.7385 121.3981 121.688 116.9106 121.3983 121.6879 116.9104 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 3 3 9 9 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 1 1 1 11 11 11 12 12 12 1 1 7 7 1 1 6 6 2 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 4 6 10 4 6 10 4 6 10 4 11 12 4 11 12 4 11 12 6 7 6 7 6 7 3 13 14 3 13 14 3 13 14 5 8 5 8 5 8 2 13 14 2 13 14 2 13 14 2 8 2 8 15 16 15 16 17 18 17 -0.0242 114.883 -123.2005 -114.9247 -0.0176 121.8989 123.1422 -121.9506 -0.0341 0.0242 -118.9962 115.6937 87.7249 -31.2955 -156.6056 -128.3806 112.599 -12.711 0.018 -179.1104 -88.5726 92.299 127.4894 -51.639 0.0242 -115.6301 119.0575 -87.6752 156.6705 31.3582 128.4309 12.7766 -112.5358 0.018 179.1653 88.6125 -92.2402 -127.4441 51.7032 -0.0246 115.4127 -117.986 117.9198 -126.643 -0.0417 -115.479 -0.0418 126.5596 -0.0188 -179.1461 179.0893 -0.0381 0.1213 179.4309 -178.6523 0.6573 -0.1375 -179.444 178.6627 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 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-0.10049 -0.28521 0.53613 -0.79040 0.20684 -1.02484 1.53155 -1.11145 1.13891 -0.93713 1.52126 -0.79612 -0.55952 1.11515 -0.40323 -1.23113 -0.75218 0.42168 -0.05378 -0.09364 -0.36560 -0.00718 -0.15416 0.13799 0.97932 0.93621 -1.51459 -2.02017 0.64913 2.90135 -0.68018 0.85915 -0.09145 0.05489 0.12161 0.02855 0.05668 -0.00818 0.09061 -0.06203 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17425 0.81401 0.72814 0.59558 0.87128 0.87404 0.90468 0.05737 0.11362 0.18528 1.17425 0.81401 0.72815 0.59548 0.87128 0.87397 0.90479 0.05672 0.11334 0.18633 1.17427 0.81423 0.73012 0.60531 0.89614 0.87015 0.90337 0.20334 0.10964 0.18292 1.17427 0.81423 0.73012 0.60524 0.89617 0.87017 0.90337 0.20273 0.10980 0.18320 1.17441 0.81384 0.76647 0.34852 0.89454 0.92522 0.78352 -0.07590 -0.09687 0.13278 1.17441 0.81384 0.76645 0.34868 0.89438 0.92531 0.78359 -0.07579 -0.09661 0.13256 1.17435 0.81414 0.74841 0.60525 0.92092 0.94678 0.77949 0.22279 0.25331 0.28066 1.17435 0.81414 0.74841 0.60520 0.92079 0.94679 0.77961 0.22310 0.25302 0.28062 0.52029 0.20154 0.52029 0.20138 0.51786 0.23676 0.51847 0.26010 0.51851 0.26008 0.51787 0.23688 0.51730 0.23898 0.51734 0.25094 0.51731 0.23897 0.51736 0.25087 -0.6388 0.0004 0.1241 0.6507 -46.1969 -47.0711 -49.3517 -0.0013 -2.3871 0.0031 1.3430 0.4688 -1.8118 -0.0013 -2.3871 0.0031 6.1012 -0.0006 6.1893 1.9791 0.0048 -2.6174 -3.1383 0.0004 1.5170 0.0047 -602.3845 -418.0154 -131.1997 -0.0276 -18.8832 0.0234 0.0227 3.2790 -0.0155 -179.4229 -133.3104 -100.6330 0.0118 -2.7609 -0.0031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s5;s6;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.600954 0.000000 1.576001 2.236949 0.000000 2.236999 1.575929 1.574305 0.000000 1.539193 2.184124 2.625468 3.042393 0.000000 2.184083 1.539225 3.041824 2.625532 1.499821 0.000000 2.661098 3.541472 3.599200 4.280979 1.357431 2.637817 0.000000 3.541437 2.661114 4.279998 3.598873 2.637822 1.357430 3.410725 0.000000 1.100507 2.394159 2.299790 3.119867 2.265187 3.060569 3.095860 4.383882 0.000000 2.394130 1.100512 3.120196 2.299795 3.060247 2.265100 4.383335 3.095991 2.823819 0.000000 2.269939 3.035724 1.102972 2.283279 2.786886 3.401608 3.431586 4.519296 3.029311 4.042845 0.000000 2.249971 2.996692 1.103321 2.251436 3.554334 4.037610 4.451334 5.306240 2.523572 3.644325 1.792219 0.000000 2.996106 2.249749 2.251306 1.103332 4.037750 3.554459 5.306715 4.451427 3.643002 2.523470 3.069833 2.446377 0.000000 3.036349 2.270025 2.283372 1.102963 3.403194 2.787486 4.521663 3.431409 4.043095 3.029120 2.538923 3.069631 1.792244 0.000000 2.991105 4.221540 3.816396 4.826426 2.143397 3.592782 1.096040 4.484191 3.141999 5.052086 3.562477 4.470095 5.791809 5.174406 0.000000 3.626864 4.217909 4.522326 5.001494 2.146938 2.992129 1.096693 3.328702 4.122450 5.016929 4.272282 5.449470 6.065195 5.061486 1.868717 0.000000 4.221512 2.991110 4.825365 3.815757 3.592788 2.143399 4.484188 1.096041 5.052661 3.142337 5.171910 5.791415 4.470105 3.561447 5.543294 4.421035 0.000000 4.217878 3.626888 5.000445 4.522114 2.992137 2.146937 3.328707 1.096694 5.017545 4.122506 5.058952 6.064491 5.449624 4.272433 4.421048 2.896023 1.868717 0.000000 2.9802246 2.1438314 1.4307266 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2314 LenP2D= 8721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.29D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.125470843805 -310.185320278155 -0.059849434350 -310.290839021094 -0.105518742939 -310.291015422212 -0.000176401118 -310.296002624605 -0.004987202393 -310.296147716083 -0.000145091478 -310.296151672589 -0.000003956506 -310.296241617637 -0.000089945048 -310.296241682450 -0.000000064813 -310.296241666224 0.000000016225 -310.296241691867 -0.000000025643 -310.296241692767 -0.000000000900 -310.296241692831 -0.000000000064 -310.296241692847 -0.000000000016 -310.296241693 14 3.094062328323e+02 -1.428496185605e+03 4.546173593982e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13748552. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51310647e-01 1.60836028e-04 4.88213583e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002986927 0.021914212 0.016516691 -0.003146433 -0.021940958 0.016490649 -0.013903031 0.014252279 -0.011071897 -0.013848089 -0.014261218 -0.011138954 -0.001823194 0.030813340 0.003704626 -0.001797433 -0.030793519 0.003773222 0.010191659 0.012927646 -0.004377381 0.010048728 -0.012868335 -0.004356335 0.001520476 0.010991392 0.000742056 0.001516483 -0.010975171 0.000768070 0.001399733 0.004407642 -0.003175193 -0.004481799 0.002676572 0.001081677 -0.004555989 -0.002675644 0.001141336 0.001391872 -0.004425837 -0.003170281 0.001737794 0.008435972 0.000001327 0.008487168 0.001050349 -0.003452154 0.001733111 -0.008467614 0.000001509 0.008515871 -0.001061109 -0.003478968 0.030813340 0.010326839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -310.309289558856 -310.309390078855 -0.000100519999 -310.309377514254 0.000012564602 -310.309393011816 -0.000015497563 -310.309393418814 -0.000000406998 -310.309456043728 -0.000062624914 -310.309456108936 -0.000000065207 -310.309456105154 0.000000003781 -310.309456110063 -0.000000004909 -310.309456110249 -0.000000000185 -310.309456110258 -0.000000000010 -310.309456110257 0.000000000002 -310.309456110 12 3.086399488896e+02 -1.410996472333e+03 4.463478551260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13747018. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O 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 -9.909646 -9.909529 -9.902113 -9.902071 -9.893589 -9.893533 -9.890703 -9.890688 -0.800662 -0.699160 -0.661368 -0.616657 -0.585994 -0.519352 -0.492088 -0.439231 -0.424565 -0.421633 -0.398438 -0.374104 -0.367761 -0.329856 -0.323836 -0.279102 -0.277735 -0.263707 -0.258328 -0.246016 -0.196630 -0.066130 0.039069 0.065138 0.080843 0.094354 0.104295 0.120343 0.124475 0.137559 0.148560 0.165088 0.166390 0.182484 0.203398 0.205992 0.215487 0.235176 0.248137 0.250485 0.262380 0.274364 0.274606 0.282855 0.295107 0.313639 0.339319 0.351875 0.354287 0.380915 0.383215 0.408478 0.410939 0.419725 0.447502 0.463637 0.474257 0.490206 0.506937 0.539948 0.544430 0.577319 0.620164 0.635150 0.677499 0.708017 0.798756 0.898493 0.941908 0.947343 0.996207 1.026100 1.050058 1.062691 1.071609 1.100167 1.154060 1.196648 1.197382 1.230156 1.231729 1.250108 1.331841 1.464728 22.346895 22.561214 22.562655 22.611641 22.624566 22.693702 22.696506 22.731589 15.956959 15.954066 15.958394 15.956395 15.959471 15.957444 15.954800 15.956396 1.360133 1.496175 1.572455 1.426305 1.444830 1.350002 1.408871 1.001979 1.351526 0.976649 1.174962 0.995126 1.044520 1.135234 1.133886 1.248151 1.330471 1.442518 1.168078 1.418851 1.185329 1.268608 1.459792 1.256533 1.193032 1.114242 1.142111 1.092541 1.184004 1.180438 1.350468 1.149539 1.385419 0.776716 1.331332 1.302412 1.110582 1.020534 1.130997 1.249149 1.618002 1.129700 1.022398 1.366097 1.131020 1.246918 1.428292 1.892805 1.730633 1.517400 2.135788 2.197764 2.484087 1.896614 1.551957 1.503800 2.843186 1.985090 1.952786 2.538001 1.667101 1.794973 1.828395 1.636869 2.239100 2.078228 3.280518 3.176699 3.134067 2.926958 3.166776 3.104185 2.936940 3.102865 2.638363 2.649839 2.550068 2.679420 2.529059 2.725516 2.624249 2.752478 2.728113 2.810158 57.412899 57.415520 57.399341 57.404338 57.395654 57.407827 57.371323 57.378422 3.086399488896D+02 PT229.600S 2017-07-17T21:24:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.318275 -0.318329 -0.489506 -0.489316 0.333467 0.333189 -0.746093 -0.746041 0.278175 0.278329 0.245377 0.221432 0.221415 0.245248 0.243721 0.231718 0.243722 0.231767 0.00000 -9.89353 -9.89070 -9.89069 -0.80066 -0.69916 -0.66137 -0.61666 -0.58599 -0.51935 -0.49209 -0.43923 -0.42457 -0.42163 -0.39844 -0.37410 -0.36776 -0.32986 -0.32384 -0.27910 -0.27773 -0.26371 -0.25833 -0.24602 -0.19663 -0.06613 0.03907 0.06514 0.08084 0.09435 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-0.19158 0.45253 1.16350 -0.37708 0.55086 -0.16982 -0.80494 1.31817 0.17898 0.36592 -0.89722 1.48986 -0.87990 1.41736 -0.50242 -0.66054 1.00783 0.76624 -1.19479 0.46600 0.72730 -0.04707 -0.04145 -0.33221 0.15832 0.18338 0.13798 0.96156 -2.14090 -0.98922 -1.10490 0.75843 2.75037 -0.58748 0.71238 -0.08992 0.05498 0.12282 0.02890 0.06161 -0.00642 0.07367 -0.07372 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17439 0.81404 0.72922 0.62343 0.85422 0.85307 0.88644 0.06445 0.15060 0.17739 1.17439 0.81404 0.72922 0.62339 0.85424 0.85296 0.88655 0.06422 0.15049 0.17768 1.17435 0.81425 0.72897 0.62651 0.88389 0.85738 0.89284 0.18941 0.11334 0.17798 1.17435 0.81425 0.72897 0.62648 0.88391 0.85739 0.89283 0.18916 0.11340 0.17811 1.17453 0.81391 0.76425 0.39906 0.87923 0.89621 0.76925 -0.07771 -0.09975 0.14436 1.17453 0.81391 0.76425 0.39912 0.87908 0.89631 0.76928 -0.07762 -0.09965 0.14419 1.17439 0.81419 0.74737 0.61997 0.91181 0.93430 0.77723 0.21840 0.23510 0.28723 1.17439 0.81419 0.74737 0.61996 0.91174 0.93430 0.77729 0.21865 0.23484 0.28722 0.51633 0.22627 0.51633 0.22625 0.51385 0.25370 0.51500 0.26640 0.51499 0.26648 0.51386 0.25370 0.51188 0.25214 0.51128 0.26367 0.51188 0.25214 0.51128 0.26366 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.327256 -0.327180 -0.458924 -0.458867 0.336661 0.336599 -0.719982 -0.719964 0.257404 0.257422 0.232448 0.218599 0.218531 0.232445 0.235979 0.225049 0.235981 0.225054 0.00000 -2.61330650e-01 1.85809082e-04 3.59781053e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6642 0.0005 0.0914 0.6705 -46.1642 -46.2649 -50.1201 -0.0013 -2.3581 0.0015 1.3522 1.2515 -2.6037 -0.0013 -2.3581 0.0015 6.8496 0.0018 4.9096 2.5171 0.0033 -3.3793 -2.8670 0.0010 2.1937 0.0046 -625.9658 -441.2974 -135.3770 -0.0003 -21.3226 0.0361 0.0418 3.3995 0.0213 -185.2384 -139.4763 -104.7780 0.0189 -3.9300 0.0109 0 -310.3094561 5.65E-9 2.015E-4 1.0053285,0.930478,-1.9358064,-0.0009591,-1.7532198,0.0011231 C01 [X(C8H10)] -0.2613306 0.0001858 0.0359781 @ 0.000058938 0.000229898 0.000384486 0.000068746 -0.000228396 0.000390602 0.000290065 -0.000208291 -0.000319185 0.000274679 0.000206326 -0.000315712 -0.000224642 -0.000498511 -0.000469724 -0.000228816 0.000498602 -0.000474640 0.000009661 -0.000055009 0.000239320 0.000012574 0.000056148 0.000246484 -0.000031736 -0.000127957 -0.000054793 -0.000035571 0.000127848 -0.000057195 -0.000075559 0.000037813 0.000173205 -0.000028297 -0.000082753 0.000067296 -0.000026585 0.000082248 0.000061026 -0.000071692 -0.000038079 0.000170474 0.000062431 -0.000051965 0.000016702 -0.000057631 -0.000001828 -0.000036369 0.000062107 0.000052066 0.000015436 -0.000058674 0.000001840 -0.000037413 96.0856 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s5;s6;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000142410 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s5;s6;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25067.inp" -scrdir="/scratch/" chk=000142410-Freq.chk nprocshared=8 mem=21GB #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 000142410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000501 0.000203 0.014125 0.004506 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.594023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 345.6992333114 100 232 100 29 29 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s5;s6;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.600954 0.000000 1.576000 2.236949 0.000000 2.236998 1.575929 1.574304 0.000000 1.539194 2.184124 2.625468 3.042393 0.000000 2.184083 1.539225 3.041824 2.625532 1.499820 0.000000 2.661099 3.541472 3.599199 4.280979 1.357431 2.637817 0.000000 3.541436 2.661114 4.279998 3.598873 2.637822 1.357430 3.410725 0.000000 1.100508 2.394159 2.299789 3.119866 2.265187 3.060569 3.095861 4.383882 0.000000 2.394129 1.100512 3.120196 2.299795 3.060246 2.265100 4.383335 3.095990 2.823819 0.000000 2.269939 3.035724 1.102972 2.283279 2.786886 3.401608 3.431586 4.519297 3.029311 4.042845 0.000000 2.249970 2.996692 1.103321 2.251435 3.554334 4.037610 4.451335 5.306240 2.523572 3.644324 1.792219 0.000000 2.996105 2.249749 2.251306 1.103332 4.037750 3.554459 5.306715 4.451427 3.643001 2.523470 3.069833 2.446377 0.000000 3.036348 2.270024 2.283372 1.102963 3.403194 2.787485 4.521663 3.431408 4.043095 3.029120 2.538924 3.069631 1.792244 0.000000 2.991105 4.221539 3.816395 4.826425 2.143396 3.592781 1.096039 4.484191 3.141999 5.052085 3.562476 4.470095 5.791809 5.174405 0.000000 3.626864 4.217909 4.522325 5.001493 2.146938 2.992129 1.096693 3.328702 4.122450 5.016929 4.272282 5.449469 6.065195 5.061485 1.868717 0.000000 4.221512 2.991110 4.825365 3.815757 3.592788 2.143400 4.484188 1.096041 5.052662 3.142337 5.171911 5.791415 4.470105 3.561447 5.543294 4.421036 0.000000 4.217878 3.626887 5.000444 4.522114 2.992136 2.146937 3.328707 1.096694 5.017545 4.122506 5.058952 6.064490 5.449623 4.272433 4.421048 2.896023 1.868717 0.000000 C8H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2s5;s5;s6;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 2.9802248 2.1438317 1.4307267 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= 2346 NPrTT= 11826 LenC2= 2314 LenP2D= 8721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.29D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.159352810387 -310.214254286277 -0.054901475891 -310.308108439631 -0.093854153354 -310.308300433369 -0.000191993739 -310.309306879032 -0.001006445663 -310.309393524015 -0.000086644983 -310.309401585452 -0.000008061437 -310.309450807435 -0.000049221983 -310.309450875755 -0.000000068320 -310.309450864394 0.000000011362 -310.309450885356 -0.000000020962 -310.309450886842 -0.000000001486 -310.309450886852 -0.000000000010 -310.309450886856 -0.000000000004 -310.309450886857 -0.000000000001 -310.309450887 15 3.086399794735e+02 -1.410996553706e+03 4.463478900339e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13747386. IVT= 50154 IEndB= 50154 NGot= 2818572288 MDV= 2805768360 LenX= 2805768360 LenY= 2805757919 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13744969. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.61D-15 1.75D-09 XBig12= 2.38D+02 1.32D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.61D-15 1.75D-09 XBig12= 4.39D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 3.61D-15 1.75D-09 XBig12= 1.80D-01 6.79D-02. 54 vectors produced by pass 3 Test12= 3.61D-15 1.75D-09 XBig12= 2.18D-05 9.70D-04. 27 vectors produced by pass 4 Test12= 3.61D-15 1.75D-09 XBig12= 2.13D-09 9.75D-06. 3 vectors produced by pass 5 Test12= 3.61D-15 1.75D-09 XBig12= 3.01D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 3.61D-15 1.75D-09 XBig12= 1.92D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 247 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.618 0.011 101.646 6.156 -0.007 55.438 148.319 0.040 202.039 17.605 -0.026 88.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT262.500S 2017-07-17T21:25:18.000+02:00 -9.90964 -9.90953 -9.90211 -9.90207 -9.89359 -9.89353 -9.89070 -9.89069 -0.80066 -0.69916 -0.66137 -0.61666 -0.58599 -0.51935 -0.49209 -0.43923 -0.42456 -0.42163 -0.39844 -0.37410 -0.36776 -0.32986 -0.32384 -0.27910 -0.27773 -0.26371 -0.25833 -0.24602 -0.19663 -0.06613 0.03907 0.06514 0.08084 0.09435 0.10430 0.12034 0.12448 0.13756 0.14856 0.16509 0.16639 0.18248 0.20340 0.20599 0.21549 0.23518 0.24813 0.25048 0.26238 0.27437 0.27461 0.28286 0.29511 0.31364 0.33932 0.35188 0.35429 0.38093 0.38322 0.40848 0.41094 0.41973 0.44750 0.46363 0.47426 0.49022 0.50693 0.53996 0.54444 0.57732 0.62017 0.63517 0.67750 0.70803 0.79876 0.89849 0.94191 0.94734 0.99620 1.02610 1.05005 1.06269 1.07161 1.10017 1.15406 1.19665 1.19738 1.23016 1.23173 1.25011 1.33184 1.46473 22.34690 22.56121 22.56266 22.61164 22.62457 22.69370 22.69651 22.73159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.327246 -0.327170 -0.458939 -0.458884 0.336671 0.336610 -0.719981 -0.719964 0.257396 0.257415 0.232452 0.218604 0.218537 0.232450 0.235972 0.225050 0.235973 0.225055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.069850 -0.069756 -0.007883 -0.007897 0.336671 0.336610 -0.258959 -0.258936 0.00000 2.61834270e-01 -1.08857741e-04 3.22283113e-02 9.26180007e+01 1.14540804e-02 1.01646168e+02 6.15596933e+00 -6.81398753e-03 5.54381275e+01 -0.0006 -0.0006 -0.0006 11.7308 13.6812 16.5834 64.6633 185.4999 188.5468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.4417 185.4998 188.5466 248.9426 372.6028 403.7829 554.4936 629.9671 661.7113 708.0727 749.5499 764.9135 787.6300 814.1815 819.7951 875.2680 926.5810 930.5813 953.7648 955.3426 996.1469 1021.6422 1083.1455 1097.0277 1147.9397 1163.3878 1193.7373 1208.9563 1228.0242 1230.9465 1246.6051 1262.5201 1408.8710 1431.4803 1453.0973 1466.0985 1661.6834 1684.8724 3013.1196 3023.9478 3059.1041 3076.3410 3078.0196 3088.0048 3088.7454 3101.9510 3190.4106 3192.7814 2.5823 3.1919 1.9514 2.4796 2.4053 2.6632 2.4281 2.7592 1.4115 1.3506 1.4539 2.1482 1.7737 1.7662 3.2199 1.7507 1.3866 1.3500 2.1072 2.7272 2.1724 1.7516 1.5899 1.6972 1.6291 1.6446 1.3576 1.4550 1.5119 1.7490 1.4856 2.1005 1.1806 1.1634 1.0820 1.1015 6.1094 7.1248 1.0571 1.0622 1.0900 1.0943 1.1051 1.0624 1.0609 1.1060 1.1142 1.1143 0.0063 0.0647 0.0409 0.0905 0.1968 0.2558 0.4399 0.6452 0.3641 0.3990 0.4813 0.7405 0.6483 0.6898 1.2750 0.7902 0.7014 0.6888 1.1294 1.4665 1.2701 1.0772 1.0990 1.2034 1.2648 1.3115 1.1398 1.2530 1.3433 1.5614 1.3603 1.9727 1.3806 1.4046 1.3460 1.3950 9.9390 11.9167 5.6544 5.7229 6.0098 6.1018 6.1687 5.9691 5.9632 6.2703 6.6818 6.6923 0.0059 3.4049 0.0008 0.9019 0.0726 4.7184 1.6409 0.3469 0.9286 3.5800 0.0025 1.3118 4.8588 6.8305 0.0162 0.3798 0.0198 152.4855 3.5615 3.6294 1.5918 0.0870 3.1865 5.6087 3.3023 0.9082 0.4458 1.5309 2.2122 6.7721 0.5931 8.8147 6.8543 11.1636 6.8268 6.8290 10.4185 10.9846 34.9164 63.5526 22.0390 18.7723 1.3719 4.3778 8.5981 77.3298 9.7710 14.0628 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.05 0.07 0.01 0.05 -0.07 0.05 -0.09 0.14 -0.05 -0.09 -0.14 0.01 0.03 -0.02 -0.01 0.03 0.02 0.08 0.02 -0.16 -0.08 0.02 0.16 -0.10 0.13 0.14 0.10 0.13 -0.14 0.16 -0.30 0.21 0.05 0.05 0.31 -0.05 0.05 -0.31 -0.16 -0.30 -0.21 0.10 0.02 -0.19 0.11 0.01 -0.25 -0.10 0.02 0.19 -0.11 0.01 0.25 0.01 0.00 0.10 0.01 0.00 0.10 -0.16 0.00 -0.07 -0.16 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 0.15 0.14 -0.04 -0.13 0.14 0.04 -0.13 0.10 -0.02 0.07 0.10 0.02 0.07 -0.32 0.00 -0.02 -0.10 0.00 -0.23 -0.10 0.00 -0.23 -0.33 0.00 -0.02 0.24 -0.03 -0.25 0.17 -0.10 -0.24 0.24 0.03 -0.25 0.17 0.10 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