Gaussian 09 GINC-KIMIK2065 CBGUSER 000078493 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.1292 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:19SCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2715.inp" -scrdir="/scratch/" chk=000078493.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 000078493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 6 7 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 1.8139 1.8182 1.5274 1.529 1.0979 1.097 1.5311 1.0979 1.0959 1.5242 1.098 1.0981 1.5247 1.0975 1.098 1.0954 1.0957 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 1 1 1 4 4 16 1 1 1 5 5 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 98.8862 115.246 108.4543 110.2011 107.1469 109.8772 105.3982 113.5954 107.3636 111.3668 106.8256 111.0176 106.2207 117.8468 108.5831 107.8535 107.5561 109.0212 105.2848 116.1311 109.8647 107.5303 109.8812 107.1887 105.6712 114.1813 109.3817 107.6758 110.5179 108.6934 106.0303 114.6782 106.8531 109.2786 108.524 110.6583 106.4587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 16 17 5 18 19 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 19 87.2258 -37.1947 -151.9882 -73.5837 166.1169 51.3087 91.2081 -150.918 -35.0304 -148.7267 -30.8528 85.0348 -33.8254 84.0485 -160.0639 -41.1675 81.3476 -165.0442 -161.9476 -39.4324 74.1757 84.034 -153.4509 -39.8427 -75.3544 50.0957 164.6352 166.4609 -68.089 46.4505 51.0682 176.5183 -68.9421 -43.5338 80.2779 -163.7524 -166.5694 -42.7577 73.212 79.7566 -156.4317 -40.462 62.4967 -178.1332 -61.6671 -62.9451 56.4251 172.8912 -177.3088 -57.9387 58.5274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2450 LenP2D= 8824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.36D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00613 0.00629 0.01199 0.02389 0.02829 0.03373 0.04033 0.04512 0.04564 0.04772 0.04946 0.05095 0.05507 0.05783 0.06229 0.07718 0.08160 0.08699 0.08848 0.08970 0.09046 0.10140 0.11475 0.11872 0.12536 0.12844 0.13719 0.15347 0.16534 0.19286 0.21491 0.22279 0.24322 0.28885 0.28993 0.29369 0.29932 0.32470 0.33895 0.33908 0.33910 0.33926 0.33988 0.34049 0.34114 0.34168 0.34193 0.34336 0.34480 0.39337 RFO step: Lambda=-2.03152693D-07. 1 2 3 0.00163988 0.00000215 0.00000000 0.00000237 0.00000162 0.00000162 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 A37 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 3.58229 3.58610 2.93987 2.93025 2.09397 2.09152 2.93337 2.09357 2.09743 2.91411 2.09913 2.09274 2.90789 2.09347 2.10060 2.08787 2.08568 2.08717 2.08971 1.70809 2.02875 1.90880 1.89119 1.87603 1.89467 1.85713 1.99766 1.89411 1.92723 1.87045 1.91967 1.84761 2.01773 1.91156 1.88753 1.87453 1.90821 1.85801 2.03165 1.89559 1.89762 1.90452 1.86862 1.85835 1.99986 1.84533 1.84395 1.94732 1.93982 1.87979 2.01477 1.82105 1.86020 1.93138 1.94288 1.88547 1.52823 -0.62364 -2.61361 -1.26445 2.89541 0.90278 1.64263 -2.55261 -0.53476 -2.51307 -0.42512 1.59273 -0.49549 1.59245 -2.67288 -0.77984 1.33996 -2.92514 -2.92454 -0.80474 1.21335 1.35645 -2.80693 -0.78884 -1.26186 0.89499 2.91041 2.92019 -1.20614 0.80928 0.91953 3.07638 -1.19139 -0.73791 1.35817 -2.82654 -2.87748 -0.78140 1.31707 1.39642 -2.79069 -0.69222 1.04212 3.10497 -1.08123 -1.11011 0.95274 3.04973 -3.11480 -1.05195 1.04504 -0.00012 -0.00009 0.00009 0.00000 0.00003 0.00003 0.00005 0.00003 0.00005 0.00009 0.00003 0.00003 0.00007 0.00004 0.00002 0.00005 0.00005 0.00004 0.00006 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00072 -0.00063 -0.00012 -0.00004 0.00009 0.00007 -0.00001 0.00002 0.00009 0.00035 0.00015 0.00020 0.00001 0.00009 0.00019 0.00013 0.00017 0.00017 0.00014 0.00053 -0.00075 0.00018 0.00029 -0.00002 0.00028 0.00008 -0.00018 0.00028 -0.00022 0.00012 -0.00011 0.00015 0.00019 -0.00029 0.00020 0.00012 -0.00003 -0.00023 -0.00032 0.00021 0.00009 0.00013 0.00005 -0.00016 0.00055 0.00041 -0.00029 0.00002 -0.00030 -0.00041 0.00031 0.00008 0.00024 -0.00005 -0.00028 -0.00031 -0.00151 -0.00218 -0.00176 0.00011 -0.00008 0.00014 0.00120 0.00144 0.00166 0.00078 0.00102 0.00124 0.00113 0.00137 0.00159 -0.00221 -0.00214 -0.00246 -0.00191 -0.00184 -0.00216 -0.00213 -0.00206 -0.00238 -0.00019 -0.00007 -0.00010 -0.00052 -0.00040 -0.00043 -0.00070 -0.00058 -0.00061 0.00246 0.00340 0.00267 0.00262 0.00356 0.00283 0.00284 0.00378 0.00305 -0.00016 0.00013 -0.00049 -0.00031 -0.00002 -0.00064 -0.00021 0.00008 -0.00054 -0.00022 -0.00011 0.00041 -0.00007 -0.00004 -0.00004 0.00010 0.00001 0.00002 0.00013 -0.00010 -0.00011 0.00016 -0.00001 -0.00013 0.00001 -0.00003 -0.00006 0.00004 -0.00003 0.00010 0.00019 -0.00005 -0.00004 -0.00026 0.00006 0.00011 0.00019 -0.00009 0.00005 -0.00013 -0.00014 -0.00024 -0.00004 0.00004 -0.00009 0.00001 0.00037 -0.00010 -0.00019 0.00022 -0.00008 -0.00002 0.00022 0.00017 -0.00001 0.00008 -0.00026 -0.00003 0.00006 -0.00002 -0.00004 0.00010 0.00009 -0.00019 0.00008 -0.00008 0.00015 0.00004 -0.00069 -0.00077 -0.00088 0.00016 0.00043 0.00032 0.00033 0.00060 0.00049 0.00047 0.00074 0.00063 -0.00138 -0.00169 -0.00125 -0.00167 -0.00198 -0.00154 -0.00158 -0.00190 -0.00146 0.00088 0.00054 0.00081 0.00054 0.00020 0.00047 0.00074 0.00040 0.00067 0.00126 0.00118 0.00106 0.00154 0.00146 0.00134 0.00115 0.00106 0.00094 -0.00001 -0.00001 0.00003 0.00039 0.00039 0.00043 0.00019 0.00019 0.00023 -0.00094 -0.00074 0.00029 -0.00011 0.00005 0.00003 0.00009 0.00003 0.00011 0.00048 0.00005 0.00009 0.00017 0.00008 0.00006 0.00014 0.00014 0.00011 0.00017 0.00050 -0.00065 0.00037 0.00024 -0.00006 0.00002 0.00013 -0.00007 0.00047 -0.00030 0.00017 -0.00024 0.00001 -0.00005 -0.00033 0.00023 0.00004 -0.00001 0.00014 -0.00042 0.00001 0.00031 0.00005 0.00003 0.00006 0.00071 0.00040 -0.00021 -0.00024 -0.00033 -0.00035 0.00029 0.00004 0.00034 0.00005 -0.00047 -0.00024 -0.00160 -0.00204 -0.00172 -0.00058 -0.00084 -0.00074 0.00136 0.00187 0.00198 0.00111 0.00161 0.00173 0.00160 0.00211 0.00222 -0.00359 -0.00383 -0.00372 -0.00357 -0.00382 -0.00370 -0.00371 -0.00395 -0.00384 0.00070 0.00047 0.00071 0.00003 -0.00021 0.00003 0.00004 -0.00019 0.00005 0.00372 0.00458 0.00374 0.00416 0.00502 0.00418 0.00398 0.00484 0.00400 -0.00017 0.00012 -0.00046 0.00008 0.00037 -0.00021 -0.00003 0.00026 -0.00032 3.58135 3.58536 2.94016 2.93014 2.09402 2.09155 2.93346 2.09360 2.09754 2.91459 2.09919 2.09283 2.90806 2.09355 2.10066 2.08801 2.08583 2.08728 2.08989 1.70859 2.02810 1.90917 1.89144 1.87597 1.89469 1.85726 1.99759 1.89458 1.92693 1.87062 1.91943 1.84762 2.01768 1.91122 1.88776 1.87456 1.90819 1.85815 2.03123 1.89560 1.89793 1.90457 1.86865 1.85841 2.00058 1.84573 1.84375 1.94708 1.93948 1.87944 2.01506 1.82110 1.86054 1.93143 1.94241 1.88524 1.52663 -0.62568 -2.61533 -1.26503 2.89456 0.90204 1.64399 -2.55074 -0.53278 -2.51196 -0.42351 1.59446 -0.49389 1.59456 -2.67066 -0.78343 1.33613 -2.92885 -2.92812 -0.80856 1.20964 1.35275 -2.81088 -0.79268 -1.26116 0.89546 2.91112 2.92022 -1.20635 0.80931 0.91957 3.07619 -1.19134 -0.73419 1.36275 -2.82281 -2.87332 -0.77638 1.32124 1.40040 -2.78584 -0.68822 1.04195 3.10509 -1.08169 -1.11003 0.95312 3.04952 -3.11483 -1.05168 1.04472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000028 0.006045 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.077678e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 6 7 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 1.8957 1.8977 1.5557 1.5506 1.1081 1.1068 1.5523 1.1079 1.1099 1.5421 1.1108 1.1074 1.5388 1.1078 1.1116 1.1049 1.1037 1.1045 1.1058 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 1 1 1 4 4 16 1 1 1 5 5 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 97.8663 116.2387 109.3661 108.3573 107.4885 108.5564 106.4058 114.4575 108.5243 110.4222 107.1688 109.9889 105.86 115.6075 109.5241 108.1475 107.4026 109.3322 106.4562 116.4048 108.6093 108.7257 109.1211 107.064 106.4756 114.5836 105.7294 105.6506 111.5733 111.1434 107.7041 115.4378 104.3386 106.5817 110.6602 111.3191 108.0296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 6 6 6 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 16 17 5 18 19 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 87.5609 -35.7321 -149.7486 -72.4475 165.8946 51.7253 94.1157 -146.2539 -30.6397 -143.9882 -24.3578 91.2564 -28.3896 91.2408 -153.145 -44.6817 76.7743 -167.598 -167.5641 -46.1081 69.5197 77.719 -160.825 -45.1972 -72.2992 51.2792 166.7543 167.3147 -69.1069 46.3682 52.685 176.2634 -68.2615 -42.279 77.8177 -161.949 -164.8677 -44.771 75.4623 80.0088 -159.8945 -39.6611 59.7091 177.9019 -61.9499 -63.6046 54.5882 174.7365 -178.4649 -60.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.1292 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:19SCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.195521 0.000000 3.357374 1.527351 0.000000 2.806857 1.529046 2.581258 0.000000 2.818717 2.559122 1.531083 3.429338 0.000000 1.813880 2.615058 3.047608 1.524222 3.347774 0.000000 1.818166 3.283627 2.593276 3.508844 1.524668 2.759488 0.000000 4.273637 1.097941 2.144747 2.129168 3.426390 3.490489 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0.66040 -0.37677 1.38419 -0.98853 0.71199 -0.49734 0.04846 -0.36872 0.04763 0.43041 0.28843 0.21668 0.06626 -0.08373 -0.04863 -0.27286 -0.48987 -0.64422 0.04634 0.20535 -0.46789 -1.42103 1.48430 -0.19733 -1.10161 -0.93294 -1.10603 0.83389 -0.35270 0.19942 1.62786 -0.04960 -0.69973 0.43786 0.83641 0.25353 -1.01323 -0.08517 -0.52965 -0.36753 -0.48475 0.71698 2.01167 2.04864 0.32244 -0.03252 0.06508 -1.25037 0.00832 -0.81935 -0.05971 0.03955 0.17395 -0.05098 -0.08188 -0.11472 -0.06387 0.03863 0.05324 0.00350 -0.01042 -0.00003 -0.00032 -0.00004 -0.00023 0.00002 -0.00006 0.00000 -0.00031 -0.00009 0.00011 -0.00019 0.04514 0.04918 0.03736 -0.06460 -0.03229 -0.12141 -0.04081 -0.01653 0.12970 -0.00230 -0.11029 0.02872 -0.12320 -0.05574 -0.04815 -0.07417 -0.07734 0.03458 -0.03920 -0.08307 0.06576 -0.04962 -0.01553 0.00626 -0.01847 0.05138 0.02797 0.00129 0.00221 -0.01588 -0.01136 -0.00363 -0.08959 0.01036 0.08207 -0.07038 0.00347 0.02620 -0.06267 0.05328 -0.04612 -0.05126 0.06952 -0.02622 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0.23651 -0.59954 0.08247 -1.24370 0.17681 0.28532 0.07472 -1.33805 -0.33353 0.23605 0.24292 1.95654 0.73288 -1.15654 -0.89714 0.83993 0.00417 -0.40280 0.08975 -0.24951 0.08973 0.07455 -0.09698 -0.29856 0.02386 -0.08201 -0.08508 -0.06330 0.11635 0.05405 -0.03176 0.00583 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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|19 H 1S|2S 0.74100 1.22742 0.97679 1.00891 1.06795 0.83281 1.78966 1.80511 1.80281 0.21221 0.21014 0.21057 0.58957 0.78254 0.75272 0.29281 0.78814 0.67850 1.17426 0.81425 0.72595 0.60590 0.88045 0.88994 0.90432 0.08151 0.14093 0.17962 1.17426 0.81424 0.72610 0.60575 0.86624 0.90914 0.90013 0.05381 0.14988 0.15182 1.17429 0.81422 0.72872 0.56539 0.88989 0.86247 0.91609 0.16097 0.05767 0.19343 1.17429 0.81423 0.72835 0.57422 0.89094 0.85730 0.91925 0.15336 0.05288 0.19532 1.17426 0.81421 0.71645 0.76888 0.87648 0.91006 0.89569 0.17106 0.19736 0.19503 1.17427 0.81420 0.71822 0.76168 0.87956 0.87785 0.91960 0.19629 0.13545 0.24720 0.52013 0.27558 0.51717 0.26235 0.51996 0.27816 0.51842 0.28764 0.51873 0.27718 0.51846 0.26654 0.51636 0.26369 0.51899 0.27825 0.51493 0.23531 0.51467 0.22056 0.51443 0.22560 0.51460 0.23704 -0.1148 1.6037 1.2309 2.0249 -48.2717 -56.0043 -52.1292 1.2889 -0.1463 -1.8410 3.8633 -3.8693 0.0059 1.2889 -0.1463 -1.8410 -1.9212 44.7108 10.0958 -6.1795 5.8408 1.6560 -1.6960 11.5173 4.4788 0.0351 -528.9832 -614.8027 -148.2368 5.9359 1.2231 20.4088 -15.7959 2.1925 -16.1945 -178.7606 -113.2359 -127.5418 -1.0787 -0.0290 2.8241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:19SCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.219536 0.000000 3.425424 1.555710 0.000000 2.898939 1.550624 2.637744 0.000000 2.911645 2.613310 1.552271 3.539789 0.000000 1.895668 2.617136 3.091932 1.542079 3.438747 0.000000 1.897685 3.319100 2.627149 3.619202 1.538791 2.859975 0.000000 4.305223 1.108083 2.188916 2.159857 3.473106 3.524803 4.374737 0.000000 3.003330 1.106787 2.174803 2.172957 2.641098 3.002582 3.306605 1.773583 0.000000 4.471097 2.177787 1.107869 3.491783 2.156895 4.162602 3.526854 2.317702 2.710251 0.000000 3.694992 2.203896 1.109913 2.726938 2.195301 2.960420 2.843952 2.749650 3.063706 1.769568 0.000000 3.835897 2.188524 3.030692 1.110813 4.201672 2.153265 4.352517 2.400664 3.073039 3.736505 2.785361 0.000000 3.273241 2.168071 3.549175 1.107430 4.345518 2.176026 4.382096 2.532296 2.388446 4.312570 3.795589 1.776870 0.000000 3.133442 2.783797 2.175847 3.901601 1.107815 3.973452 2.170699 3.556399 2.380180 2.532891 3.098048 4.715293 4.485026 0.000000 3.858726 3.540469 2.180153 4.512932 1.111589 4.369513 2.146478 4.254105 3.657461 2.385644 2.572990 5.034719 5.387646 1.778025 0.000000 2.439229 3.043220 3.010085 2.202641 3.363469 1.104853 2.728674 3.913463 3.642419 4.059572 2.517962 2.415322 3.085948 4.158415 4.083201 0.000000 2.437325 3.544873 4.180971 2.196355 4.506784 1.103696 3.759344 4.342398 3.853531 5.234759 3.993272 2.607539 2.411789 4.986215 5.434865 1.783396 0.000000 2.420583 4.272359 3.568032 4.634509 2.187935 3.804875 1.104482 5.315709 4.064420 4.333117 3.866862 5.427828 5.296507 2.482004 2.488295 3.719548 4.584999 0.000000 2.453939 3.783309 2.927474 3.836893 2.197278 2.880665 1.105827 4.791365 4.046904 3.834844 2.706752 4.338958 4.733609 3.100209 2.496197 2.339309 3.706467 1.788514 0.000000 2.5081174 2.2554074 1.3756606 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2442 LenP2D= 8752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.66D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -633.267283806440 -633.312719336722 -0.045435530282 -633.468292524167 -0.155573187446 -633.469681954055 -0.001389429887 -633.470717619949 -0.001035665894 -633.470758466343 -0.000040846394 -633.470759666512 -0.000001200169 -633.470719908475 0.000039758037 -633.470720247878 -0.000000339403 -633.470720244562 0.000000003316 -633.470720265440 -0.000000020879 -633.470720266010 -0.000000000569 -633.470720266062 -0.000000000052 -633.470720266062 0.000000000000 -633.470720266067 -0.000000000005 -633.470720266 15 6.315691305241e+02 -2.283696708335e+03 6.229178348424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14798371. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.51505858e-02 6.30951152e-01 4.84260980e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003351976 -0.026400835 -0.021989257 -0.005354487 0.002231540 0.000617196 0.004004479 0.005842526 -0.007573357 -0.011108447 0.001867681 -0.002499520 0.005611143 0.002721292 0.006040300 -0.016761314 0.005166897 0.010082941 0.016581572 0.010668215 0.003379550 -0.005154921 0.005186457 -0.000839404 0.004303783 -0.002183365 -0.004760038 0.002190990 0.006797667 0.001443890 -0.001477974 -0.002089628 0.007758726 -0.004649192 0.002018530 0.006996834 -0.003881853 -0.002274363 -0.005096166 -0.001456719 0.000098658 -0.006426526 0.008359937 0.002652534 0.003571379 0.005654334 0.000129736 0.005464861 -0.002198483 -0.005977249 -0.000380158 0.004018308 -0.005108223 -0.003042918 -0.002033132 -0.001348072 0.007251664 0.026400835 0.007300386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.478073759751 -633.478083724290 -0.000009964539 -633.478083705432 0.000000018859 -633.478083758397 -0.000000052965 -633.478083760288 -0.000000001891 -633.478083760509 -0.000000000221 -633.478083760526 -0.000000000018 -633.478083760520 0.000000000006 -633.478083761 8 6.310301332582e+02 -2.267537745043e+03 6.151914408472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14797389. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00372 0.07344 0.00896 -0.06068 0.01538 -0.07779 -0.02476 -0.06846 -0.03759 -0.08339 -0.08357 -0.01310 -0.12434 0.12967 -0.28645 -0.22000 -0.75689 -0.02675 -0.54387 0.27982 -0.08383 -0.08964 0.09515 -0.60344 -0.10244 -0.70676 1.27089 -0.15301 -1.17177 -0.27116 -1.14530 -0.34624 0.16097 -0.52910 0.18083 0.27334 0.12178 -0.63161 -0.71543 0.40857 0.04804 -0.31393 0.40972 -0.62911 0.28313 -0.13389 -0.18921 0.03534 -0.58523 1.01130 0.37783 -0.20316 -0.12667 -0.64978 0.02234 -1.25150 0.11769 0.33088 -0.00413 -1.24390 -0.26524 0.14505 -0.72713 1.60283 0.36547 -1.22709 -1.07512 0.61970 0.52415 0.74722 -0.15027 -0.26536 0.04950 0.06798 -0.10249 -0.26884 0.02756 -0.08054 -0.08388 -0.05980 -0.11321 0.04885 -0.02542 0.00668 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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|19 H 1S|2S 0.74104 1.22736 0.97771 1.00852 1.07094 0.85779 1.78892 1.80406 1.80217 0.21270 0.21066 0.21107 0.57408 0.76372 0.73854 0.34178 0.80651 0.70647 1.17432 0.81428 0.72467 0.62454 0.86819 0.88472 0.89518 0.08166 0.13845 0.17518 1.17432 0.81427 0.72445 0.62725 0.85318 0.90194 0.89171 0.05526 0.15019 0.15411 1.17434 0.81425 0.72792 0.58795 0.88169 0.85359 0.90962 0.15360 0.06412 0.18971 1.17433 0.81426 0.72754 0.59258 0.88108 0.84856 0.91546 0.14665 0.05572 0.19405 1.17437 0.81422 0.71731 0.76972 0.85392 0.90029 0.87155 0.18160 0.18904 0.19398 1.17438 0.81421 0.71861 0.76828 0.85362 0.86427 0.90497 0.20352 0.13474 0.23961 0.51562 0.28474 0.51225 0.27036 0.51546 0.28506 0.51315 0.29986 0.51262 0.28703 0.51405 0.27514 0.51219 0.27441 0.51238 0.28729 0.51163 0.24320 0.51130 0.23440 0.51072 0.23776 0.51076 0.24752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C H H H H H H H H H H H H 0.155968 -0.381178 -0.346677 -0.356794 -0.350225 -0.666005 -0.676210 0.199648 0.217394 0.199480 0.186992 0.200352 0.210811 0.213406 0.200335 0.245172 0.254296 0.251516 0.241719 0.00000 -3.74822577e-02 6.42609423e-01 5.00862525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0953 1.6334 1.2731 2.0731 -48.0830 -56.0705 -52.4419 1.3085 -0.1046 -1.8738 4.1154 -3.8720 -0.2434 1.3085 -0.1046 -1.8738 -1.4660 45.2100 12.2023 -5.8113 6.0375 2.0531 -1.3937 11.5576 5.1629 0.2069 -553.9302 -628.1406 -156.1019 4.4557 2.7129 19.1781 -21.0325 3.0444 -21.1280 -184.9574 -118.6775 -131.2552 -2.3150 0.5441 2.0836 0 -633.4780838 3.704E-9 6.159E-5 3.0597173,-2.8787385,-0.1809789,0.9728684,-0.077738,-1.393158 C01 [X(C6H12S1)] -0.0374823 0.6426094 0.5008625 @ -0.000009754 0.000078472 0.000146226 -0.000058666 -0.000009865 -0.000026702 0.000020141 0.000007072 -0.000022323 -0.000089791 0.000074000 0.000004927 0.000064174 0.000082470 0.000053250 0.000211274 -0.000094762 -0.000168197 -0.000126701 -0.000118304 -0.000131577 -0.000040560 0.000006996 -0.000006984 0.000019564 -0.000022639 -0.000019667 0.000006410 0.000025999 0.000008274 -0.000016522 -0.000018331 0.000047857 0.000024867 0.000013426 0.000043821 -0.000019268 -0.000022660 -0.000013167 -0.000018441 0.000002449 -0.000045766 0.000018054 0.000000647 0.000009655 -0.000012472 0.000011388 0.000060028 -0.000032051 -0.000036595 -0.000001415 0.000041574 -0.000008561 -0.000003127 0.000018167 0.000028797 0.000064886 104.1292 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:19SCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000078493 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.1292 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:19SCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24137.inp" -scrdir="/scratch/" chk=000078493-Freq.chk nprocshared=8 mem=31GB #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 000078493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000278 0.000085 0.023869 0.007441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.470161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 387.8380975624 102 228 102 32 32 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:19SCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.219536 0.000000 3.425424 1.555710 0.000000 2.898938 1.550624 2.637745 0.000000 2.911645 2.613310 1.552271 3.539788 0.000000 1.895668 2.617136 3.091933 1.542078 3.438747 0.000000 1.897685 3.319100 2.627149 3.619201 1.538792 2.859975 0.000000 4.305222 1.108083 2.188916 2.159857 3.473105 3.524802 4.374736 0.000000 3.003329 1.106787 2.174803 2.172957 2.641097 3.002582 3.306604 1.773583 0.000000 4.471096 2.177787 1.107869 3.491783 2.156894 4.162602 3.526854 2.317702 2.710251 0.000000 3.694992 2.203896 1.109913 2.726938 2.195301 2.960420 2.843952 2.749649 3.063705 1.769567 0.000000 3.835897 2.188525 3.030692 1.110813 4.201672 2.153265 4.352517 2.400664 3.073040 3.736505 2.785360 0.000000 3.273240 2.168071 3.549175 1.107430 4.345517 2.176025 4.382095 2.532296 2.388446 4.312570 3.795589 1.776870 0.000000 3.133442 2.783797 2.175847 3.901602 1.107815 3.973453 2.170699 3.556399 2.380180 2.532890 3.098048 4.715294 4.485026 0.000000 3.858727 3.540469 2.180154 4.512933 1.111590 4.369513 2.146479 4.254105 3.657461 2.385643 2.572991 5.034720 5.387647 1.778024 0.000000 2.439229 3.043220 3.010085 2.202641 3.363469 1.104854 2.728674 3.913462 3.642419 4.059571 2.517961 2.415322 3.085948 4.158414 4.083201 0.000000 2.437325 3.544874 4.180972 2.196355 4.506784 1.103696 3.759344 4.342398 3.853531 5.234759 3.993271 2.607539 2.411789 4.986216 5.434865 1.783396 0.000000 2.420583 4.272358 3.568032 4.634509 2.187934 3.804875 1.104482 5.315708 4.064419 4.333116 3.866861 5.427828 5.296506 2.482003 2.488295 3.719548 4.584999 0.000000 2.453940 3.783309 2.927475 3.836894 2.197279 2.880666 1.105828 4.791365 4.046904 3.834844 2.706752 4.338958 4.733609 3.100209 2.496198 2.339309 3.706467 1.788514 0.000000 C6H12S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:19SCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 2.5081176 2.2554075 1.3756607 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= 2485 NPrTT= 11810 LenC2= 2442 LenP2D= 8752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.66D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -633.289386587502 -633.325598918410 -0.036212330908 -633.474296202150 -0.148697283740 -633.475364786811 -0.001068584661 -633.478166035131 -0.002801248319 -633.478209196669 -0.000043161538 -633.478211864742 -0.000002668073 -633.478094685064 0.000117179678 -633.478094974276 -0.000000289212 -633.478094961590 0.000000012686 -633.478094993264 -0.000000031674 -633.478094993899 -0.000000000635 -633.478094993960 -0.000000000061 -633.478094993970 -0.000000000011 -633.478094994 14 6.310301436491e+02 -2.267537872916e+03 6.151915367103e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14797765. IVT= 51400 IEndB= 51400 NGot= 4160749568 MDV= 4146898538 LenX= 4146898538 LenY= 4146887693 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14794929. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.73D-15 1.67D-09 XBig12= 9.23D+01 4.20D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.73D-15 1.67D-09 XBig12= 5.79D+00 6.36D-01. 57 vectors produced by pass 2 Test12= 3.73D-15 1.67D-09 XBig12= 2.52D-02 2.34D-02. 57 vectors produced by pass 3 Test12= 3.73D-15 1.67D-09 XBig12= 3.82D-06 2.42D-04. 24 vectors produced by pass 4 Test12= 3.73D-15 1.67D-09 XBig12= 1.64D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 3.73D-15 1.67D-09 XBig12= 4.10D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 255 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.792 3.524 88.816 -3.161 0.012 64.882 122.487 6.620 145.038 -13.858 1.342 115.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT279.900S 2017-06-13T10:06:16.000+02:00 -88.05980 -9.91718 -9.91594 -9.89598 -9.89409 -9.89196 -9.88720 -7.66064 -5.68395 -5.67943 -5.66954 -0.74467 -0.69299 -0.68327 -0.58711 -0.58648 -0.50513 -0.48957 -0.42081 -0.40546 -0.40167 -0.37406 -0.36485 -0.33682 -0.32773 -0.31881 -0.29309 -0.28492 -0.27317 -0.27015 -0.24923 -0.17621 0.01881 0.03305 0.08877 0.09823 0.10260 0.11696 0.12562 0.12931 0.14784 0.15588 0.16034 0.17215 0.19289 0.19640 0.20125 0.21030 0.23131 0.25856 0.26744 0.28475 0.28893 0.30786 0.30940 0.31893 0.32014 0.33311 0.34648 0.34932 0.37373 0.41752 0.42274 0.43836 0.46548 0.49733 0.51020 0.54164 0.55073 0.57123 0.66350 0.67395 0.70551 0.84500 0.88971 0.92993 0.96337 0.98572 0.99658 1.03281 1.08250 1.09139 1.10082 1.10810 1.12527 1.15163 1.16031 1.17307 1.31578 1.39400 1.43943 5.16332 5.18839 5.23771 7.44372 22.47108 22.52613 22.58759 22.64944 22.66741 22.67827 191.68500 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C H H H H H H H H H H H H 0.155970 -0.381418 -0.346359 -0.356991 -0.350191 -0.665882 -0.676234 0.199687 0.217468 0.199421 0.186926 0.200410 0.210850 0.213368 0.200290 0.245171 0.254293 0.251517 0.241705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S C C C C C C 0.155970 0.035737 0.039987 0.054269 0.063467 -0.166418 -0.183012 0.00000 -6.26330001e-01 2.60120381e-01 4.52524625e-01 7.87923616e+01 3.52358778e+00 8.88159432e+01 -3.16119106e+00 1.22740299e-02 6.48824994e+01 -15.5788 -13.9107 -0.0027 -0.0015 0.0034 24.1439 135.4340 175.7948 235.7737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 135.3660 175.7879 235.7665 258.4943 304.0510 344.2740 452.7366 479.4786 607.7852 632.4559 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