Gaussian 09 GINC-KIMIK2151 CBGUSER 000005482 EM64L-G09RevD.01 14-Apr-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 374.6079999999998 0 1 AuxInfo=1/0/N:18,13,21,20,14,23,17,9,11,16,15,19,10,12,8,22,2,1,3,7,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,20.2/rA:36ClClClSONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s8;s5;s1s10;s10;s6;s11;s6s7;s12;s13;s2s17s18;s7s14;s15;s3s4s15;s4s21;s8;s9;s9;s11;s11;s13;s14;s16;s17;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28708.inp" -scrdir="/scratch/" chk=000005482.chk nprocshared=12 mem=21GB #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 000005482 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 35 35 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 20 21 21 23 12 19 22 22 23 8 11 9 14 16 16 20 9 10 24 25 26 12 13 15 27 28 17 18 29 20 30 21 22 31 19 32 19 33 34 23 35 36 1.726 1.721 1.7163 1.7123 1.7123 1.4339 1.4165 1.4579 1.3573 1.3581 1.3146 1.3725 1.5424 1.4946 1.094 1.0968 1.0968 1.395 1.3948 1.5005 1.0943 1.0977 1.3949 1.3948 1.0864 1.3751 1.0811 1.4154 1.3678 1.0815 1.3949 1.0881 1.3949 1.087 1.0802 1.3775 1.0826 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 22 8 9 9 14 16 5 5 5 9 9 10 6 6 6 8 8 25 8 8 12 5 5 5 15 15 27 1 1 10 10 10 18 6 6 20 11 11 21 6 6 7 12 12 19 13 13 19 2 2 17 7 7 14 15 15 23 3 3 4 4 4 21 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 11 14 16 16 20 9 10 24 10 24 24 8 25 26 25 26 26 12 13 13 15 27 28 27 28 28 10 17 17 18 29 29 20 30 30 21 22 22 7 31 31 19 32 32 19 33 33 17 18 18 14 34 34 23 35 35 4 15 15 21 36 36 91.8042 111.0582 125.7757 125.7214 108.503 104.7558 108.0619 109.2433 106.3729 113.9123 105.9144 112.9536 113.3971 105.7148 107.2437 111.6278 110.9079 107.6096 121.6554 118.3374 120.0071 109.0485 113.015 109.5919 108.2659 109.1644 107.6836 121.2807 118.7274 119.9919 120.0008 121.3659 118.6277 104.3075 123.2655 132.427 122.6466 124.1204 113.233 111.2692 123.0979 125.6328 119.9995 120.0971 119.9034 119.9994 119.196 120.8042 120.0315 119.9672 120.0013 111.1645 121.2901 127.5454 111.4785 125.3725 123.149 119.567 128.9885 111.4445 112.0398 120.3446 127.6156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 23 23 22 22 11 11 11 8 8 8 14 14 14 16 16 16 9 9 16 16 9 9 14 14 20 20 16 16 5 5 5 10 10 10 24 24 24 5 5 9 9 24 24 8 8 13 13 8 8 12 12 5 5 27 27 28 28 1 1 10 10 10 10 29 29 6 6 30 30 11 11 22 22 11 11 21 21 12 12 32 32 13 13 33 33 15 15 35 35 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 23 23 8 8 8 11 11 11 9 9 9 9 9 9 14 14 14 14 16 16 16 16 16 16 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 3 15 21 36 9 10 24 15 27 28 8 25 26 8 25 26 20 30 20 30 7 31 7 31 6 31 14 34 6 25 26 6 25 26 6 25 26 12 13 12 13 12 13 1 17 1 17 18 29 18 29 21 22 21 22 21 22 19 32 19 32 19 33 19 33 7 34 7 34 23 35 23 35 3 4 3 4 2 18 2 18 2 17 2 17 4 36 4 36 179.9967 -0.0087 0.0117 -179.9751 175.5662 -60.0023 62.2119 -179.9949 59.5458 -60.5536 90.0054 -32.6055 -147.213 -90.0128 147.3762 32.7687 179.9779 -0.0768 -0.0065 179.9388 179.9972 0.1133 -0.0184 -179.9023 0.0347 179.915 -0.0393 -179.9778 -61.0135 58.2625 178.2525 177.3983 -63.3257 56.6643 52.646 171.9221 -68.088 115.7817 -64.2212 -123.2871 56.7101 -2.3882 177.609 0.0247 -179.9961 -179.9724 0.0068 -179.9998 0.8686 -0.0026 -179.1342 90.006 -90.0127 -146.6593 33.3219 -29.7002 150.281 179.9766 -0.0295 -0.0032 179.9907 -0.0052 -179.7796 179.15 -0.6244 0.0284 179.9622 -179.9096 0.0241 179.9882 -0.0939 0.0051 179.923 0.0148 -179.9791 179.9976 0.0037 -179.9988 -0.0046 0.0073 -179.9985 -179.997 0.0088 -0.2263 179.7795 -0.0115 179.974 -179.9317 0.0539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 16290 NPrTT= 79919 LenC2= 13452 LenP2D= 40678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.92D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00307 0.00448 0.00886 0.01266 0.01363 0.01503 0.01601 0.01687 0.02004 0.02044 0.02151 0.02155 0.02156 0.02157 0.02160 0.02178 0.02198 0.02213 0.02251 0.02287 0.02335 0.02398 0.02457 0.02633 0.04253 0.04601 0.05165 0.05318 0.05619 0.06218 0.06779 0.07228 0.08021 0.09467 0.11185 0.12773 0.13902 0.14776 0.15920 0.15981 0.15994 0.16000 0.16004 0.16006 0.16016 0.18118 0.19874 0.20034 0.22185 0.22272 0.22520 0.23016 0.23062 0.23606 0.24287 0.24498 0.24680 0.24949 0.24993 0.25194 0.25257 0.25460 0.26504 0.28141 0.28646 0.30641 0.32517 0.33189 0.33544 0.33811 0.33962 0.34061 0.34108 0.34233 0.34368 0.34682 0.35040 0.35194 0.35266 0.35683 0.35821 0.35883 0.35905 0.35976 0.37572 0.39784 0.41075 0.41842 0.42482 0.43104 0.44670 0.46370 0.46512 0.46711 0.46928 0.47174 0.48267 0.50821 0.52237 0.53288 0.61919 RFO step: Lambda=-5.83439184D-08. 1 2 0.00107451 0.00000071 0.00000048 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.46399 3.43630 3.38668 3.39866 3.40464 2.77112 2.80759 2.77049 2.65178 2.64121 2.54510 2.65926 2.92921 2.88978 2.09950 2.08789 2.08509 2.67040 2.68061 2.83801 2.09267 2.09802 2.66033 2.66516 2.06939 2.63982 2.05216 2.74236 2.61793 2.05619 2.66147 2.06449 2.66168 2.06582 2.05530 2.60861 2.06607 2.05610 1.55340 1.97773 2.21291 2.20463 1.86523 1.83472 1.84211 1.94889 1.92481 1.93674 1.89373 1.91581 1.97049 1.91843 1.89107 1.88937 1.90432 1.88856 2.14445 2.09509 2.04318 1.87887 1.92121 1.89436 1.94398 1.92817 1.89673 2.08937 2.04562 2.14819 2.12536 2.05624 2.10153 1.84490 2.12110 2.31716 2.15110 2.18977 1.94231 1.94990 2.13974 2.19348 2.05207 2.11374 2.11738 2.07005 2.10973 2.10340 2.07055 2.08513 2.12751 1.93001 2.11189 2.24126 1.99575 2.13334 2.15409 2.08341 2.21866 1.98111 1.95220 2.07057 2.26041 3.13344 -0.00310 0.00173 3.13936 2.78551 -1.39154 0.74349 -2.97352 1.18773 -0.88616 1.31287 -0.79860 -2.85904 -1.79344 2.37826 0.31783 -3.11681 0.01776 -0.00492 3.12965 3.11628 -0.03669 0.00420 3.13442 -0.00162 -3.13141 -0.00163 3.13271 -1.19844 0.92947 2.98102 2.97068 -1.18458 0.86697 0.86451 2.99243 -1.23921 2.74928 -0.42612 -1.48397 1.62381 0.60909 -2.56631 -0.02044 3.11607 -3.12917 0.00734 -3.11536 0.03826 -0.00565 -3.13522 1.19700 -1.94578 -2.97850 0.16191 -0.86874 2.27167 3.13193 -0.00918 -0.00470 3.13738 0.00153 -3.13795 3.13079 -0.00869 0.00413 -3.12953 -3.12930 0.02022 3.13828 -0.00693 -0.00228 3.13569 0.01020 -3.13692 -3.13245 0.00362 3.13997 0.00018 -0.00212 3.14129 -3.13845 0.00132 0.00104 3.14081 -0.00007 -3.13715 -3.13800 0.00810 -0.00003 -0.00004 -0.00002 -0.00005 0.00000 -0.00002 0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00007 0.00003 0.00000 -0.00004 -0.00001 -0.00003 0.00003 0.00010 -0.00009 -0.00001 -0.00007 -0.00009 0.00016 -0.00011 -0.00043 0.00044 0.00027 -0.00021 -0.00013 -0.00009 -0.00055 -0.00058 -0.00057 0.00072 0.00054 0.00060 0.00189 0.00171 0.00176 0.00108 0.00113 0.00010 0.00015 -0.00096 -0.00121 0.00002 -0.00024 -0.00012 0.00014 0.00019 -0.00002 -0.00009 0.00001 -0.00001 -0.00017 -0.00007 -0.00009 -0.00006 0.00004 0.00002 -0.00028 -0.00025 -0.00020 -0.00017 -0.00038 -0.00035 -0.00002 0.00010 -0.00005 0.00007 -0.00006 0.00002 -0.00003 0.00005 -0.00069 -0.00038 -0.00081 -0.00050 -0.00048 -0.00017 0.00008 0.00006 -0.00004 -0.00005 -0.00003 0.00002 -0.00011 -0.00007 -0.00018 0.00005 -0.00024 -0.00001 0.00030 -0.00001 0.00003 -0.00028 -0.00031 0.00004 -0.00003 0.00032 0.00004 -0.00003 0.00005 -0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00035 -0.00017 -0.00005 0.00014 3.46389 3.43614 3.38652 3.39835 3.40467 2.77113 2.80788 2.77053 2.65177 2.64121 2.54510 2.65924 2.92923 2.88977 2.09950 2.08788 2.08511 2.67041 2.68062 2.83795 2.09266 2.09800 2.66034 2.66514 2.06938 2.63985 2.05216 2.74227 2.61804 2.05619 2.66147 2.06450 2.66170 2.06583 2.05529 2.60863 2.06607 2.05610 1.55347 1.97761 2.21292 2.20458 1.86524 1.83470 1.84213 1.94893 1.92488 1.93677 1.89358 1.91578 1.97047 1.91844 1.89107 1.88953 1.90423 1.88851 2.14440 2.09513 2.04318 1.87871 1.92112 1.89420 1.94413 1.92830 1.89684 2.08936 2.04565 2.14817 2.12534 2.05619 2.10159 1.84487 2.12118 2.31711 2.15105 2.18981 1.94233 1.94992 2.13975 2.19345 2.05211 2.11369 2.11738 2.07011 2.10974 2.10334 2.07063 2.08512 2.12744 1.93004 2.11189 2.24122 1.99574 2.13331 2.15413 2.08351 2.21857 1.98110 1.95213 2.07048 2.26057 3.13332 -0.00353 0.00217 3.13963 2.78531 -1.39167 0.74340 -2.97407 1.18715 -0.88672 1.31360 -0.79806 -2.85845 -1.79155 2.37997 0.31959 -3.11573 0.01889 -0.00482 3.12980 3.11532 -0.03790 0.00422 3.13418 -0.00174 -3.13127 -0.00144 3.13269 -1.19853 0.92948 2.98102 2.97052 -1.18466 0.86688 0.86445 2.99246 -1.23919 2.74900 -0.42637 -1.48417 1.62364 0.60871 -2.56666 -0.02046 3.11617 -3.12922 0.00741 -3.11542 0.03828 -0.00569 -3.13518 1.19631 -1.94615 -2.97931 0.16141 -0.86922 2.27151 3.13200 -0.00912 -0.00474 3.13732 0.00151 -3.13793 3.13068 -0.00876 0.00395 -3.12948 -3.12954 0.02021 3.13858 -0.00694 -0.00226 3.13542 0.00989 -3.13688 -3.13248 0.00393 3.14000 0.00015 -0.00206 3.14127 -3.13845 0.00138 0.00100 3.14083 -0.00043 -3.13732 -3.13805 0.00825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.006570 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317583e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 20 21 21 23 12 19 22 22 23 8 11 9 14 16 16 20 9 10 24 25 26 12 13 15 27 28 17 18 29 20 30 21 22 31 19 32 19 33 34 23 35 36 1.8331 1.8184 1.7922 1.7985 1.8017 1.4664 1.4857 1.4661 1.4033 1.3977 1.3468 1.4072 1.5501 1.5292 1.111 1.1049 1.1034 1.4131 1.4185 1.5018 1.1074 1.1102 1.4078 1.4103 1.0951 1.3969 1.086 1.4512 1.3853 1.0881 1.4084 1.0925 1.4085 1.0932 1.0876 1.3804 1.0933 1.088 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 22 8 9 9 14 16 5 5 5 9 9 10 6 6 6 8 8 25 8 8 12 5 5 5 15 15 27 1 1 10 10 10 18 6 6 20 11 11 21 6 6 7 12 12 19 13 13 19 2 2 17 7 7 14 15 15 23 3 3 4 4 4 21 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 11 14 16 16 20 9 10 24 10 24 24 8 25 26 25 26 26 12 13 13 15 27 28 27 28 28 10 17 17 18 29 29 20 30 30 21 22 22 7 31 31 19 32 32 19 33 33 17 18 18 14 34 34 23 35 35 4 15 15 21 36 36 89.0034 113.3156 126.7904 126.3157 106.8698 105.122 105.545 111.6632 110.2834 110.9668 108.5027 109.7676 112.9009 109.9181 108.3502 108.2531 109.1094 108.2063 122.8677 120.0399 117.0656 107.6511 110.0775 108.5389 111.382 110.4759 108.6745 119.712 117.2052 123.0822 121.7742 117.8136 120.4086 105.7049 121.5303 132.7632 123.2491 125.4645 111.2864 111.7212 122.5983 125.677 117.5747 121.1082 121.3171 118.605 120.8787 120.5161 118.6337 119.4692 121.8971 110.5814 121.0023 128.4148 114.3482 122.2311 123.4203 119.3705 127.1197 113.509 111.8526 118.6352 129.5118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 23 23 22 22 11 11 11 8 8 8 14 14 14 16 16 16 9 9 16 16 9 9 14 14 20 20 16 16 5 5 5 10 10 10 24 24 24 5 5 9 9 24 24 8 8 13 13 8 8 12 12 5 5 27 27 28 28 1 1 10 10 10 10 29 29 6 6 30 30 11 11 22 22 11 11 21 21 12 12 32 32 13 13 33 33 15 15 35 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 22 22 23 23 8 8 8 11 11 11 9 9 9 9 9 9 14 14 14 14 16 16 16 16 16 16 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 3 15 21 36 9 10 24 15 27 28 8 25 26 8 25 26 20 30 20 30 7 31 7 31 6 31 14 34 6 25 26 6 25 26 6 25 26 12 13 12 13 12 13 1 17 1 17 18 29 18 29 21 22 21 22 21 22 19 32 19 32 19 33 19 33 7 34 7 34 23 35 23 35 3 4 3 4 2 18 2 18 2 17 2 17 4 36 4 179.5327 -0.1777 0.0993 179.8721 159.5981 -79.7294 42.5987 -170.3701 68.0522 -50.7731 75.2221 -45.7566 -163.8111 -102.7568 136.2645 18.21 -178.5799 1.0175 -0.2816 179.3158 178.5496 -2.1023 0.2409 179.589 -0.0927 -179.4166 -0.0933 179.4911 -68.6657 53.255 170.8001 170.2077 -67.8716 49.6736 49.5328 171.4535 -71.0013 157.5219 -24.4151 -85.0253 93.0376 34.8984 -147.0386 -1.1712 178.5377 -179.2882 0.4207 -178.4969 2.1921 -0.3239 -179.6349 68.5829 -111.4847 -170.6556 9.2768 -49.775 130.1574 179.4463 -0.5258 -0.2694 179.7585 0.0877 -179.7913 179.3811 -0.4979 0.2367 -179.3086 -179.2959 1.1588 179.81 -0.3971 -0.1309 179.662 0.5844 -179.7321 -179.4763 0.2072 179.9067 0.0103 -0.1212 179.9824 -179.8197 0.0759 0.0598 179.9554 -0.0042 -179.7457 -179.7942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.6079999999998 AuxInfo=1/0/N:18,13,21,20,14,23,17,9,11,16,15,19,10,12,8,22,2,1,3,7,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,20.2/rA:36ClClClSONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s8;s5;s1s10;s10;s6;s11;s6s7;s12;s13;s2s17s18;s7s14;s15;s3s4s15;s4s21;s8;s9;s9;s11;s11;s13;s14;s16;s17;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382341 0.000000 6.321394 6.231782 0.000000 7.693306 9.010544 2.962756 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7.679509 7.127788 1.092480 3.454586 2.185533 8.818601 8.791951 8.278542 10.007100 4.851799 5.777267 4.868607 5.678075 6.338402 5.015606 8.040391 6.645388 0.000000 5.730538 2.929257 5.090895 7.605287 4.860075 6.840145 9.087563 4.736659 5.453303 3.462192 5.239270 3.897958 2.183265 7.464089 6.053723 7.973130 3.449773 1.093185 2.177761 8.805929 7.329983 6.035148 8.132859 5.545138 5.073660 5.614992 4.508499 6.040342 2.525693 7.044509 8.057846 4.354683 0.000000 7.469836 11.466730 8.563802 7.295744 5.109715 3.296720 2.177116 5.384383 4.695828 6.879378 5.814548 7.766969 7.627363 2.241070 5.819214 3.218742 9.134210 9.012227 9.665016 1.087616 4.893551 7.024151 5.652286 5.315246 5.004335 5.367193 6.881713 5.589919 7.243917 2.810641 4.239628 9.869187 9.680652 0.000000 6.926899 9.875568 5.047186 3.704095 3.137606 4.167573 4.822901 4.226605 4.706372 5.518443 2.876840 6.659814 5.914218 3.295797 2.234658 4.960264 7.897674 7.265869 8.132899 3.804473 1.093315 3.368481 2.182517 4.200142 4.958003 5.725793 3.935398 2.825695 5.336004 2.861189 5.866194 8.785737 7.772976 3.905915 0.000000 9.453562 11.611623 5.302857 2.511705 5.241577 6.572490 7.122085 6.583091 7.045515 7.674761 4.795018 8.935279 7.690731 5.467935 3.436029 7.437915 10.033756 8.920019 9.998467 5.884363 2.236197 3.582229 1.088043 6.734090 7.011773 8.128079 5.597657 5.037176 6.867779 4.737233 8.417246 10.997943 9.155348 5.610519 2.675850 0.000000 0.1880316 0.1264526 0.0808039 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= 267 267 267 268 268 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 16290 NPrTT= 79919 LenC2= 13250 LenP2D= 39951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.13D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 268 268 268 268 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2578.54540429753 -2578.54895965188 -0.003555354352 -2578.91580869351 -0.366849041630 -2578.93169306442 -0.015884370905 -2578.98473734991 -0.053044285489 -2578.98623049237 -0.001493142465 -2578.98645373184 -0.000223239469 -2578.98648879003 -0.000035058192 -2578.98657269768 -0.000083907647 -2578.98657182147 0.000000876209 -2578.98657325615 -0.000001434681 -2578.98657333737 -0.000000081222 -2578.98657336524 -0.000000027871 -2578.98657336727 -0.000000002025 -2578.98657336748 -0.000000000212 -2578.98657336753 -0.000000000048 -2578.98657337 16 2.572275839083e+03 -1.097163198925e+04 3.379283941302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878307814. IVT= 272638 IEndB= 272638 NGot= 2818572288 MDV= 1952333115 LenX= 1952333115 LenY= 1952249730 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18380533e+00 6.67373626e-01 2.44478344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011841331 -0.010474323 -0.041401815 -0.042588955 0.005244385 0.004939259 -0.031105174 -0.003400445 0.018237233 0.005299324 0.054048866 0.030156454 0.018440550 -0.001833734 0.031625535 -0.045795016 0.004515803 0.001940435 0.030685282 -0.014995317 -0.014782617 0.011113710 -0.016585386 0.001153746 0.001955247 0.000951730 0.006264220 0.014934397 -0.014887002 -0.001979732 0.003031744 0.029903977 -0.015448553 -0.017153693 0.007006848 0.030143862 -0.009018006 0.002097897 0.006006207 0.010994983 0.019437043 0.018617716 -0.014466041 -0.031740667 -0.010175338 -0.020138083 -0.021017406 -0.021988355 -0.011077310 -0.001181285 -0.012146810 -0.000400190 0.003905015 0.015462318 0.029978119 -0.003947687 -0.003953914 0.034291180 0.011524791 0.010907462 0.010717665 0.007342352 -0.002411172 0.003422631 -0.011178343 -0.009334695 0.027799952 -0.006500629 -0.022397655 -0.004408461 -0.005781700 -0.011576164 -0.006565263 0.003406662 0.003741024 -0.006900776 -0.001644308 -0.002453704 -0.010389172 -0.002441182 0.001955645 0.000669608 -0.002206023 -0.009462290 0.005357676 0.000916615 0.001706273 -0.000727779 0.002598856 0.000772809 -0.003104978 -0.003117357 -0.002162838 -0.002660531 -0.000345126 -0.003385719 -0.004000307 0.001216341 0.003890801 0.005231701 0.001018297 0.001267136 0.001197251 -0.005125719 -0.003310135 0.003537382 0.003268160 -0.000416631 0.054048866 0.015541430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2579.02771541206 -2579.02773888238 -0.000023470314 -2579.02773803611 0.000000846263 -2579.02773913952 -0.000001103403 -2579.02773916562 -0.000000026099 -2579.02773917636 -0.000000010747 -2579.02773917694 -0.000000000577 -2579.02773917689 0.000000000055 -2579.02773917690 -0.000000000018 -2579.02773918 9 2.570291260748e+03 -1.080219029264e+04 3.295720041410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878307814. IVT= 272638 IEndB= 272638 NGot= 2818572288 MDV= 1952333115 LenX= 1952333115 LenY= 1952249730 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737881 -100.731093 -100.722702 -88.143384 -18.792271 -14.061301 -13.982687 -9.998486 -9.998387 -9.994473 -9.988437 -9.973783 -9.965481 -9.955275 -9.951207 -9.949250 -9.947322 -9.944381 -9.944243 -9.942831 -9.931535 -9.927546 -9.911796 -9.216551 -9.210015 -9.201672 -7.744689 -7.042752 -7.035654 -7.028178 -7.028118 -7.027577 -7.022136 -7.021768 -7.013665 -7.013239 -5.766863 -5.761888 -5.755928 -0.963663 -0.934903 -0.849039 -0.846909 -0.816881 -0.811348 -0.794090 -0.775848 -0.741837 -0.714634 -0.704744 -0.687696 -0.673180 -0.665879 -0.629066 -0.604223 -0.582689 -0.552537 -0.541500 -0.537992 -0.521773 -0.502839 -0.497230 -0.485445 -0.479646 -0.471877 -0.448922 -0.437637 -0.431442 -0.424979 -0.414028 -0.413729 -0.399887 -0.397279 -0.388245 -0.383647 -0.378853 -0.374223 -0.370034 -0.366266 -0.357586 -0.356718 -0.351515 -0.349194 -0.333474 -0.330514 -0.311565 -0.302261 -0.300021 -0.296695 -0.293031 -0.287019 -0.255526 -0.250308 -0.246876 -0.238288 -0.234870 -0.223473 -0.209045 -0.204127 -0.077292 -0.075463 -0.071012 -0.056490 -0.046185 -0.023975 -0.019283 -0.016773 -0.014664 0.019109 0.049150 0.051508 0.066262 0.076823 0.084443 0.093656 0.096083 0.100305 0.106319 0.108037 0.115560 0.120174 0.122553 0.134720 0.139243 0.143219 0.149050 0.153778 0.163319 0.166140 0.175880 0.177041 0.191659 0.200833 0.206007 0.220026 0.226143 0.238745 0.246841 0.252274 0.256252 0.258865 0.273349 0.276657 0.282531 0.284744 0.292132 0.299712 0.306852 0.312175 0.314984 0.322803 0.327770 0.329462 0.332450 0.339344 0.343978 0.345508 0.349247 0.361514 0.365952 0.370905 0.378676 0.383190 0.385326 0.386725 0.392207 0.397790 0.406524 0.412284 0.424232 0.426842 0.435606 0.444606 0.451780 0.459604 0.465540 0.469988 0.484851 0.490218 0.492217 0.498435 0.515073 0.522574 0.531996 0.540341 0.552532 0.564308 0.567621 0.583695 0.595022 0.602973 0.607134 0.612535 0.627928 0.629434 0.644431 0.653435 0.668810 0.674834 0.680230 0.697221 0.708608 0.716579 0.721611 0.728421 0.746122 0.748899 0.757517 0.768261 0.786657 0.800829 0.826820 0.830975 0.859696 0.862559 0.884140 0.888943 0.899745 0.907305 0.915288 0.933241 0.946300 0.968859 0.976043 0.994886 0.996118 1.009676 1.040860 1.065682 1.084033 1.093297 1.106865 1.110936 1.142742 1.149165 1.160850 1.168598 1.190269 1.202863 1.223090 1.271564 1.289385 1.322106 1.347301 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97485 1.00988 1.08964 0.93236 1.80045 1.79451 1.79237 0.22734 0.22814 0.22832 0.89516 0.81642 0.78890 0.90935 0.81474 0.77566 0.74384 1.22401 0.97470 1.01024 1.09047 0.92725 1.78200 1.80297 1.80243 0.22886 0.22746 0.22747 0.66003 0.92431 0.91778 0.56033 0.96996 0.95799 0.74384 1.22400 0.97499 1.00943 1.09694 0.91744 1.78263 1.80166 1.80284 0.22870 0.22713 0.22749 0.66891 0.91231 0.92264 0.56835 0.91731 0.95517 0.74108 1.22729 0.97833 1.00713 1.10309 0.81966 1.78966 1.79940 1.80574 0.21166 0.20992 0.20951 0.59328 0.72239 0.79543 0.28618 0.54304 0.80020 1.13242 0.85931 0.94391 0.93764 1.28622 0.96198 1.15345 0.45871 0.18631 0.37454 1.15925 0.83105 0.83930 0.66304 0.97732 1.02759 1.07539 0.07022 0.15904 0.29896 1.15987 0.83029 0.89387 0.76521 0.99238 0.97040 0.92877 0.08974 0.18363 0.28390 1.17442 0.81392 0.73744 0.62706 0.85972 0.75899 0.93796 0.03763 -0.01588 0.18338 1.17429 0.81414 0.73373 0.66505 0.77590 0.93729 0.93560 0.05498 0.18804 0.18201 1.17435 0.81390 0.75204 0.37964 0.90304 0.84655 0.84954 -0.16752 -0.02229 -0.09988 1.17437 0.81410 0.73966 0.69202 0.96270 0.79703 0.84433 0.17580 0.06011 0.12323 1.17448 0.81379 0.73843 0.77183 0.92291 0.81564 0.79465 0.08307 0.13147 0.11229 1.17438 0.81400 0.75380 0.55781 0.92609 0.84631 0.83993 0.05998 0.20699 0.16977 1.17437 0.81431 0.76338 0.42961 0.83279 0.89212 0.87835 -0.02260 0.14377 0.24176 1.17433 0.81406 0.75479 0.31157 0.89941 0.88197 0.82637 -0.19694 -0.34549 0.13038 1.17438 0.81437 0.77691 0.40933 0.88015 0.86651 0.83689 0.11585 0.14253 0.19055 1.17435 0.81403 0.75154 0.51959 0.90680 0.86175 0.85954 0.04022 0.15703 0.11788 1.17437 0.81408 0.75228 0.52948 0.91217 0.84675 0.86141 0.00700 0.15489 0.17390 1.17451 0.81399 0.75098 0.65854 0.76186 0.88492 0.88571 -0.04553 0.12417 0.10259 1.17438 0.81429 0.76130 0.49660 0.95124 0.82548 0.82515 0.16858 0.12726 0.20442 1.17438 0.81411 0.75568 0.49815 0.89822 0.91386 0.80586 0.05508 0.09989 0.21093 1.17444 0.81393 0.71888 0.99653 0.75836 0.89743 0.88843 0.09052 0.15561 0.29843 1.17442 0.81417 0.75386 0.66083 0.91703 0.84752 0.83312 0.19626 0.07692 0.27720 0.50951 0.25447 0.50910 0.23594 0.51106 0.23951 0.51189 0.26190 0.51205 0.27035 0.50838 0.20518 0.50914 0.20915 0.51216 0.22897 0.50638 0.20930 0.51017 0.22580 0.51429 0.23315 0.50813 0.21946 0.50618 0.22045 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.045940 -0.032092 0.018219 0.357013 -0.294484 -0.101160 -0.098071 -0.114658 -0.461030 0.570622 -0.383361 -0.358565 -0.349069 -0.147853 0.749539 -0.207474 -0.202738 -0.226317 -0.111731 -0.348711 -0.226155 -0.792565 -0.551352 0.236012 0.254960 0.249432 0.226215 0.217602 0.286441 0.281711 0.258875 0.284323 0.264026 0.252556 0.272415 0.273364 0.00000 -6.95536828e-01 8.67324243e-01 3.60665667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7679 2.2045 0.9167 2.9708 -174.6402 -171.2927 -162.5379 20.7054 4.3913 -2.0274 -5.1499 -1.8024 6.9524 20.7054 4.3913 -2.0274 160.9234 -84.5117 16.9167 3.4152 82.9804 22.9904 30.3946 -28.1507 16.1567 -21.1266 -8720.2596 -7406.3282 -820.9901 -270.5272 268.6999 -439.8407 -360.1499 86.4434 -386.4666 -2758.0468 -1586.6920 -1390.2217 -120.7780 113.8197 -253.5141 0 -2579.0277392 3.607E-9 2.306E-5 -3.8288377,-1.3400689,5.1689065,15.3939488,3.2647974,-1.5073198 C01 [X(C16H13Cl3N2O1S1)] -0.6955368 0.8673242 0.3606657 @ -0.000007469 0.000020579 0.000023542 0.000037493 0.000000175 0.000004132 0.000016330 -0.000014947 -0.000002242 -0.000033485 -0.000039157 -0.000039079 0.000026541 -0.000061118 0.000050984 0.000020352 -0.000006918 0.000022491 0.000017469 -0.000008001 0.000004315 0.000001468 0.000023506 -0.000004507 -0.000004260 0.000026391 -0.000019914 -0.000007462 0.000014466 0.000010652 -0.000011309 0.000073357 -0.000062589 0.000008396 -0.000044358 -0.000028578 -0.000010057 0.000003644 0.000007048 -0.000013358 0.000001695 0.000019848 0.000019106 -0.000048240 -0.000030963 -0.000012623 0.000005881 -0.000024923 0.000016415 0.000014681 0.000015353 0.000017193 -0.000006388 -0.000002554 -0.000067229 -0.000000544 0.000013024 -0.000005986 0.000002390 -0.000042688 -0.000035151 -0.000007958 -0.000005225 0.000011336 0.000089354 0.000061034 0.000013310 0.000003388 0.000015413 -0.000004372 -0.000008152 -0.000006990 0.000002614 -0.000001286 -0.000000592 -0.000002578 0.000000246 0.000001265 -0.000005006 -0.000012763 0.000005099 0.000002759 -0.000009440 0.000005782 0.000006684 -0.000005631 -0.000001066 0.000010578 -0.000004711 0.000008968 0.000002290 -0.000006640 0.000003838 -0.000003085 -0.000004098 0.000002868 -0.000001963 -0.000000474 0.000007943 -0.000001450 0.000006592 -0.000008949 -0.000000870 -0.000001372 -0.000002264 -0.000002619 0.000005851 -0.000000478 374.6079999999998 AuxInfo=1/0/N:18,13,21,20,14,23,17,9,11,16,15,19,10,12,8,22,2,1,3,7,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,20.2/rA:36ClClClSONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s8;s5;s1s10;s10;s6;s11;s6s7;s12;s13;s2s17s18;s7s14;s15;s3s4s15;s4s21;s8;s9;s9;s11;s11;s13;s14;s16;s17;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000005482 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H13Cl3N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.6079999999998 0 1 AuxInfo=1/0/N:18,13,21,20,14,23,17,9,11,16,15,19,10,12,8,22,2,1,3,7,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,20.2/rA:36ClClClSONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s8;s5;s1s10;s10;s6;s11;s6s7;s12;s13;s2s17s18;s7s14;s15;s3s4s15;s4s21;s8;s9;s9;s11;s11;s13;s14;s16;s17;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30927.inp" -scrdir="/scratch/" chk=000005482-Freq.chk nprocshared=12 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 000005482 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 35 35 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000061 0.090095 0.028178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.414356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2357.1512252423 288 652 288 99 99 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.6079999999998 AuxInfo=1/0/N:18,13,21,20,14,23,17,9,11,16,15,19,10,12,8,22,2,1,3,7,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,20.2/rA:36ClClClSONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s8;s5;s1s10;s10;s6;s11;s6s7;s12;s13;s2s17s18;s7s14;s15;s3s4s15;s4s21;s8;s9;s9;s11;s11;s13;s14;s16;s17;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542632 0.000000 7.620758 7.428502 0.000000 9.128431 10.144946 3.099684 0.000000 4.561084 6.850217 4.229991 4.875450 0.000000 4.498493 8.305332 7.159705 7.168272 2.957973 0.000000 5.843170 10.388286 8.909704 8.360188 4.895931 2.271714 0.000000 3.166670 6.178948 5.326212 6.305786 1.466414 2.514116 4.550594 0.000000 3.664558 6.866912 6.522632 7.126101 2.402377 1.466082 3.682101 1.550071 0.000000 2.815093 4.650202 5.279962 6.950389 2.478799 3.844574 5.933850 1.529205 2.537234 0.000000 5.003295 7.144469 3.344597 4.134726 1.485712 4.142286 5.753587 2.466238 3.743177 3.169991 0.000000 1.833063 4.084256 6.350483 8.216735 3.782388 4.619554 6.494017 2.584733 3.366409 1.413113 4.286526 0.000000 4.117733 4.102469 4.601917 6.595414 2.837166 4.750417 6.964579 2.553916 3.405539 1.418520 3.446882 2.415212 0.000000 5.753093 9.272874 6.968963 6.400758 3.107630 1.403264 2.305166 3.308983 2.565684 4.743278 4.151539 5.731434 5.424091 0.000000 6.485994 8.282133 2.850896 2.672357 2.411620 4.898965 6.298159 3.744280 4.746900 4.515881 1.501812 5.728010 4.515951 4.472242 0.000000 4.616759 9.113872 8.364303 8.282498 4.180753 1.397669 1.346810 3.522798 2.555380 4.776330 5.176780 5.239135 5.871868 2.249658 5.983405 0.000000 2.775161 2.782931 6.813982 9.052094 4.932908 5.944713 7.855599 3.890888 4.611290 2.480019 5.335374 1.407783 2.828233 7.051012 6.719729 6.573315 0.000000 4.637461 2.794731 5.182980 7.578349 4.232095 6.045431 8.254461 3.863779 4.634982 2.471471 4.669910 2.804784 1.410340 6.795988 5.697712 7.094838 2.462479 0.000000 4.084570 1.818411 6.272536 8.740355 5.081427 6.528911 8.621806 4.360556 5.106146 2.831807 5.464985 2.408530 2.423851 7.482943 6.677581 7.372496 1.408388 1.408501 0.000000 6.431092 10.470812 8.115179 7.241472 4.348543 2.231992 1.407221 4.430429 3.662811 5.904467 5.192073 6.738365 6.722966 1.396933 5.441925 2.187012 8.102451 8.087616 8.673952 0.000000 7.244947 9.585803 4.086229 2.646312 3.126308 4.838854 5.795927 4.430402 5.105223 5.513023 2.598321 6.728933 5.669531 4.048251 1.451193 5.794700 7.852100 6.945488 7.917246 4.759948 0.000000 7.488926 8.436596 1.792153 1.798494 3.470402 6.146276 7.632765 4.812650 5.849041 5.284582 2.566880 6.500241 4.941675 5.692407 1.385349 7.302054 7.291421 5.911880 7.007325 6.709261 2.341972 0.000000 8.596702 10.562583 4.279350 1.801658 4.346037 6.047601 6.887262 5.726005 6.338990 6.722449 3.795381 7.983483 6.693640 5.098927 2.379771 7.013299 9.036645 7.895597 8.969175 5.722302 1.380414 2.523457 0.000000 2.736550 6.657157 5.756793 6.631016 2.124682 2.683935 4.291632 1.111007 2.174877 2.173016 2.608815 2.757736 3.405018 3.522380 3.969583 3.318170 4.140965 4.601151 4.867951 4.373051 4.548918 5.154224 5.914206 0.000000 4.502064 6.793808 6.374241 6.966566 2.561893 2.115136 4.325886 2.167091 1.104867 2.825078 4.035324 3.834457 3.235671 2.812625 4.834620 3.341863 4.890934 4.421549 5.104451 4.062386 5.215860 5.770806 6.312308 3.074754 0.000000 3.099384 6.582805 7.358193 8.177779 3.361633 2.094134 3.965974 2.177154 1.103383 2.691333 4.600401 3.061297 3.703628 3.415125 5.738075 2.664640 4.225330 4.714628 4.905602 4.290790 6.156423 6.825701 7.417056 2.570389 1.788845 0.000000 4.902501 6.323843 2.840627 4.479268 2.136181 4.921015 6.672937 2.798663 4.242928 2.934755 1.107392 3.932872 2.977369 5.110702 2.166664 5.957459 4.759180 3.984377 4.751493 6.205866 3.507483 2.716675 4.541065 2.997712 4.480084 4.957705 0.000000 4.701843 7.617835 4.198075 4.742115 2.118685 4.085137 5.372664 2.642105 3.913308 3.521016 1.110223 4.389468 4.146537 4.165550 2.157441 4.865696 5.541511 5.344232 5.920421 4.974142 2.852733 3.335557 4.139001 2.299820 4.468377 4.669193 1.801730 0.000000 4.973383 4.974269 3.954660 5.725710 2.438417 4.667799 6.890806 2.718658 3.474177 2.158931 3.103612 3.402447 1.095072 5.070709 3.869163 5.935424 3.923167 2.179840 3.423573 6.432910 4.984269 4.180891 5.887088 3.689081 3.084135 4.042258 2.779445 4.011793 0.000000 6.217709 9.132873 6.221701 5.528788 2.736387 2.177679 3.373886 3.372403 2.860059 4.712632 3.772693 5.887365 5.125961 1.085958 3.829759 3.281876 7.134199 6.504682 7.369134 2.278318 3.401942 4.918466 4.331239 3.809397 2.778316 3.873212 4.727730 4.036544 4.573168 0.000000 4.066501 8.849580 8.928189 9.126245 4.747826 2.185419 2.169604 3.787913 2.864642 4.803324 5.713959 4.969762 6.014893 3.289816 6.701597 1.088089 6.236121 7.109891 7.181271 3.247089 6.662654 8.012370 7.934918 3.473099 3.745005 2.542371 6.360863 5.342942 6.266108 4.274149 0.000000 2.894920 2.923726 7.776117 10.052390 5.906026 6.671635 8.427597 4.766899 5.408278 3.466837 6.255328 2.182791 3.920703 7.860629 7.679509 7.127788 1.092480 3.454585 2.185533 8.818601 8.791951 8.278542 10.007099 4.851799 5.777267 4.868607 5.678075 6.338402 5.015605 8.040391 6.645388 0.000000 5.730538 2.929257 5.090895 7.605287 4.860076 6.840145 9.087563 4.736659 5.453304 3.462192 5.239269 3.897958 2.183265 7.464089 6.053723 7.973130 3.449773 1.093186 2.177761 8.805930 7.329983 6.035147 8.132859 5.545139 5.073659 5.614993 4.508500 6.040342 2.525693 7.044509 8.057846 4.354683 0.000000 7.469836 11.466730 8.563802 7.295744 5.109715 3.296720 2.177115 5.384383 4.695827 6.879378 5.814548 7.766968 7.627362 2.241070 5.819213 3.218742 9.134209 9.012226 9.665016 1.087615 4.893551 7.024151 5.652285 5.315246 5.004335 5.367192 6.881713 5.589918 7.243916 2.810641 4.239627 9.869186 9.680651 0.000000 6.926898 9.875568 5.047186 3.704096 3.137605 4.167573 4.822900 4.226604 4.706371 5.518443 2.876840 6.659813 5.914217 3.295797 2.234657 4.960264 7.897674 7.265868 8.132899 3.804473 1.093316 3.368482 2.182517 4.200141 4.958003 5.725792 3.935398 2.825694 5.336003 2.861188 5.866193 8.785736 7.772975 3.905915 0.000000 9.453562 11.611622 5.302857 2.511705 5.241577 6.572490 7.122085 6.583090 7.045515 7.674762 4.795018 8.935278 7.690730 5.467934 3.436029 7.437915 10.033756 8.920019 9.998467 5.884363 2.236197 3.582229 1.088043 6.734090 7.011773 8.128079 5.597657 5.037175 6.867779 4.737233 8.417246 10.997943 9.155348 5.610518 2.675851 0.000000 C16H13Cl3N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.6079999999998 AuxInfo=1/0/N:18,13,21,20,14,23,17,9,11,16,15,19,10,12,8,22,2,1,3,7,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,20.2/rA:36ClClClSONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s8;s5;s1s10;s10;s6;s11;s6s7;s12;s13;s2s17s18;s7s14;s15;s3s4s15;s4s21;s8;s9;s9;s11;s11;s13;s14;s16;s17;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1880316 0.1264526 0.0808039 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= 16290 NPrTT= 79919 LenC2= 13250 LenP2D= 39951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.13D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 268 268 268 268 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2578.63817131301 -2577.94427220233 0.693899110674 -2578.64624019275 -0.701967990421 -2578.98533076619 -0.339090573436 -2578.99837898449 -0.013048218303 -2579.02541816057 -0.027039176077 -2579.02734002274 -0.001921862170 -2579.02750238443 -0.000162361696 -2579.02754147567 -0.000039091234 -2579.02754460505 -0.000003129381 -2579.02765355065 -0.000108945595 -2579.02765292762 0.000000623022 -2579.02765392494 -0.000000997320 -2579.02765443798 -0.000000513038 -2579.02765449707 -0.000000059090 -2579.02765450017 -0.000000003103 -2579.02765450031 -0.000000000135 -2579.02765450038 -0.000000000070 -2579.02765450 18 2.570291473260e+03 -1.080219061674e+04 3.295720263740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878308282. IVT= 273106 IEndB= 273106 NGot= 2818572288 MDV= 1952332647 LenX= 1952332647 LenY= 1952249262 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= 41616 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878046153. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 4.78D+02 6.94D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.21D+02 2.42D+00. 108 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.36D+00 1.67D-01. 108 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.07D-03 5.85D-03. 97 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 8.31D-07 8.12D-05. 22 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 7.81D-11 6.19D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.03D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 554 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.743 33.779 261.898 -15.975 37.383 128.559 504.391 60.537 497.105 -50.591 110.780 235.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3625.600S 2017-04-14T03:58:19.000+02:00 -100.73787 -100.73110 -100.72270 -88.14338 -18.79227 -14.06130 -13.98268 -9.99848 -9.99838 -9.99447 -9.98844 -9.97378 -9.96548 -9.95527 -9.95120 -9.94925 -9.94732 -9.94438 -9.94424 -9.94283 -9.93153 -9.92756 -9.91180 -9.21654 -9.21002 -9.20167 -7.74468 -7.04274 -7.03566 -7.02817 -7.02811 -7.02758 -7.02214 -7.02178 -7.01367 -7.01324 -5.76686 -5.76189 -5.75592 -0.96366 -0.93491 -0.84904 -0.84691 -0.81688 -0.81135 -0.79409 -0.77585 -0.74184 -0.71463 -0.70474 -0.68770 -0.67318 -0.66588 -0.62907 -0.60422 -0.58269 -0.55254 -0.54150 -0.53799 -0.52177 -0.50284 -0.49723 -0.48545 -0.47964 -0.47188 -0.44892 -0.43764 -0.43144 -0.42498 -0.41403 -0.41373 -0.39989 -0.39728 -0.38824 -0.38365 -0.37885 -0.37422 -0.37003 -0.36627 -0.35759 -0.35672 -0.35151 -0.34919 -0.33347 -0.33051 -0.31156 -0.30226 -0.30002 -0.29669 -0.29303 -0.28702 -0.25552 -0.25031 -0.24687 -0.23829 -0.23487 -0.22347 -0.20904 -0.20413 -0.07729 -0.07546 -0.07101 -0.05649 -0.04618 -0.02397 -0.01928 -0.01677 -0.01466 0.01911 0.04915 0.05151 0.06626 0.07683 0.08443 0.09364 0.09608 0.10031 0.10632 0.10803 0.11556 0.12017 0.12256 0.13473 0.13924 0.14322 0.14906 0.15379 0.16333 0.16615 0.17588 0.17704 0.19168 0.20083 0.20601 0.21999 0.22615 0.23876 0.24686 0.25229 0.25627 0.25886 0.27335 0.27666 0.28254 0.28473 0.29214 0.29973 0.30685 0.31219 0.31499 0.32279 0.32776 0.32946 0.33245 0.33934 0.34398 0.34552 0.34927 0.36151 0.36596 0.37090 0.37867 0.38317 0.38531 0.38674 0.39222 0.39780 0.40652 0.41230 0.42425 0.42685 0.43562 0.44461 0.45179 0.45961 0.46554 0.46998 0.48486 0.49021 0.49221 0.49844 0.51510 0.52258 0.53199 0.54033 0.55254 0.56433 0.56763 0.58369 0.59503 0.60298 0.60714 0.61254 0.62791 0.62944 0.64446 0.65342 0.66882 0.67484 0.68024 0.69723 0.70859 0.71659 0.72162 0.72844 0.74613 0.74890 0.75752 0.76827 0.78663 0.80084 0.82682 0.83099 0.85969 0.86256 0.88414 0.88895 0.89973 0.90730 0.91529 0.93324 0.94630 0.96884 0.97603 0.99489 0.99612 1.00966 1.04088 1.06569 1.08402 1.09327 1.10687 1.11092 1.14273 1.14918 1.16086 1.16860 1.19028 1.20288 1.22309 1.27156 1.28941 1.32212 1.34731 1.37359 1.42940 1.45976 1.50257 1.76592 5.06434 5.09002 5.19667 5.85188 5.85382 5.86382 5.87507 5.88104 5.88285 5.89007 5.89218 5.91226 7.36101 8.76112 8.83001 8.84465 22.25234 22.33125 22.40759 22.45823 22.47290 22.47775 22.54617 22.55093 22.57329 22.62205 22.62935 22.64053 22.64225 22.67607 22.70219 22.75325 31.44484 31.51909 41.53480 191.61309 217.65617 217.73853 217.75730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.045891 -0.032082 0.018188 0.357083 -0.294479 -0.101155 -0.098096 -0.114952 -0.460881 0.570942 -0.383328 -0.358593 -0.349316 -0.147918 0.749524 -0.207383 -0.202700 -0.226375 -0.111778 -0.348678 -0.226153 -0.792572 -0.551367 0.236102 0.254955 0.249397 0.226163 0.217619 0.286468 0.281704 0.258858 0.284305 0.264048 0.252549 0.272424 0.273367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl S O N N C C C C C C C C C C C C C C C C -0.045891 -0.032082 0.018188 0.357083 -0.294479 -0.101155 -0.098096 0.121150 0.043471 0.570942 0.060453 -0.358593 -0.062847 0.133786 0.749524 0.051475 0.081605 0.037673 -0.111778 -0.096128 0.046271 -0.792572 -0.278000 0.00000 -5.62986208e-02 -1.15023620e+00 -1.99623451e-01 2.88742787e+02 3.37786115e+01 2.61898180e+02 -1.59746090e+01 3.73828516e+01 1.28559432e+02 -6.8893 -6.2005 -1.6373 -0.0030 -0.0025 -0.0022 7.4704 12.9244 21.1513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8029 12.8870 21.0695 30.5735 36.0249 49.9030 55.2641 81.1492 106.4408 126.4483 143.7926 164.3357 165.8485 182.6862 200.2499 229.1843 251.8861 294.4032 303.1734 319.5250 336.7407 365.0527 375.3929 411.4844 431.4156 447.8369 454.3220 485.5367 526.4886 555.9208 579.3829 625.0302 635.7879 644.2746 652.8330 666.8021 682.7004 710.5828 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