Gaussian 09 GINC-KIMIK2028 CBGUSER 000182306 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 339.11039999999986 0 1 AuxInfo=1/0/N:14,15,21,17,18,11,10,20,19,16,13,12,2,1,8,9,7,6,4,5,3/E:(1,2)(4,5)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:33ClClSO1O1O1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;;s3;s8;s6s8s9;s7s9s11;s10;s10;s9;s16;s16;s1s18;s2s17;s19s20;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19271.inp" -scrdir="/scratch/" chk=000182306.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182306 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 6 7 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 19 20 4 5 8 10 12 13 11 12 12 13 16 14 15 22 13 23 24 25 26 27 28 29 30 17 18 20 31 19 32 21 21 33 1.7229 1.7227 1.4326 1.4448 1.7713 1.7666 1.2077 1.1991 1.4884 1.4107 1.4531 1.4465 1.4396 1.5256 1.5224 1.1241 1.5273 1.1168 1.1166 1.1 1.0992 1.1018 1.0986 1.1005 1.1051 1.408 1.4078 1.3946 1.0967 1.3942 1.0972 1.3967 1.3965 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 11 12 12 13 3 3 3 14 14 15 8 8 8 13 13 23 6 6 8 7 7 9 10 10 10 25 25 26 10 10 10 28 28 29 9 9 17 16 16 20 16 16 19 1 1 18 2 2 17 19 19 20 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 10 8 10 10 11 12 12 13 16 16 14 15 22 15 22 22 13 23 24 23 24 24 8 9 9 9 11 11 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 20 31 31 19 32 32 18 21 21 17 21 21 20 33 33 119.8896 106.9605 112.7863 100.6233 110.8184 103.5995 119.2844 128.8404 110.6238 110.3917 123.9762 125.6316 107.9695 109.9195 110.7312 111.8694 108.1419 108.209 104.7816 110.9799 112.2045 111.6085 111.0349 106.3461 125.2393 126.8743 107.8278 125.5614 128.119 106.3189 110.6851 112.6714 112.5479 106.1815 106.7636 107.6098 111.1347 112.8287 112.3008 106.8514 106.3961 106.937 119.5545 120.06 120.3854 118.5446 121.5005 119.9519 118.5686 121.4768 119.9536 118.6853 118.5967 122.7179 118.6636 118.6119 122.7244 117.0589 121.4676 121.4735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 3 3 3 12 12 12 3 3 11 11 13 13 16 16 12 12 16 16 12 12 13 13 3 3 3 15 15 15 22 22 22 3 3 3 14 14 14 22 22 22 8 8 23 23 24 24 9 9 18 18 9 9 17 17 16 16 31 31 16 16 32 32 1 1 18 18 2 2 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 11 12 11 12 11 12 14 15 22 14 15 22 14 15 22 13 23 24 13 23 24 6 9 6 9 6 8 6 8 7 11 7 11 17 18 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 9 7 9 7 9 20 31 20 31 19 32 19 32 2 21 2 21 1 21 1 21 20 33 20 33 19 33 19 33 104.9334 -61.0054 -21.0308 173.0304 -135.7021 58.3591 -97.8906 24.3885 143.896 39.6705 161.9496 -78.5429 146.8221 -90.8987 28.6088 -170.7902 68.6064 -50.2154 -2.4557 -123.0591 118.1191 -13.5875 169.0417 179.4989 2.1281 -178.2172 -0.9017 2.0256 179.3411 179.0999 -0.6264 -1.1478 179.1259 -166.964 13.1022 13.316 -166.6178 -173.5545 67.7242 -54.1759 65.3728 -53.3485 -175.2486 -53.6951 -172.4164 65.6835 -174.4796 -54.4839 66.4656 -54.5431 65.4526 -173.5979 64.4851 -175.5192 -54.5697 -177.9026 1.8144 -57.7169 122.0001 60.7499 -119.533 -179.9319 -0.5572 0.0017 179.3764 -179.9584 -0.3224 0.1084 179.7443 -179.974 -0.1099 0.6414 -179.4945 179.9401 -0.1196 0.2984 -179.7612 179.9578 0.0323 0.0174 -179.9081 179.9646 -0.11 0.1005 -179.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 13203 NPrTT= 65454 LenC2= 10782 LenP2D= 33204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.98D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00423 0.00434 0.00532 0.00590 0.00656 0.01066 0.01172 0.01212 0.01808 0.02006 0.02064 0.02085 0.02125 0.02133 0.02143 0.02148 0.02151 0.02447 0.02908 0.04233 0.04527 0.05222 0.05359 0.05438 0.05879 0.05937 0.06531 0.07039 0.07846 0.08429 0.09378 0.10023 0.11692 0.13145 0.15000 0.15918 0.15991 0.15998 0.16000 0.16007 0.16020 0.16035 0.16112 0.16267 0.17322 0.17786 0.21503 0.22710 0.23528 0.23631 0.24258 0.24822 0.24965 0.24997 0.25001 0.25507 0.26224 0.26934 0.28423 0.29284 0.29631 0.30710 0.31228 0.31630 0.31943 0.32326 0.33036 0.33277 0.33526 0.33633 0.33688 0.33795 0.33822 0.33901 0.34136 0.34490 0.34810 0.35442 0.37473 0.40386 0.41414 0.41792 0.42451 0.44728 0.46067 0.46273 0.48917 0.58771 0.60865 0.96657 1.01122 1.04060 RFO step: Lambda=-1.47958072D-06. 1 2 3 0.00223374 0.00000329 0.00000000 0.00000236 0.00000083 0.00000083 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 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 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 3.43820 3.43746 3.05802 3.06715 3.65288 3.88626 2.37208 2.36123 2.77341 2.62757 2.75017 2.68970 2.71883 2.87637 2.86853 2.08529 2.90684 2.08340 2.09034 2.09253 2.08413 2.08431 2.09419 2.08401 2.08079 2.68244 2.68129 2.65393 2.06010 2.65398 2.06019 2.66036 2.66049 2.06330 2.07515 1.90955 1.95921 1.75337 1.95984 1.76718 2.09357 2.10468 1.97060 1.92657 2.16381 2.19256 1.83381 1.84510 1.71042 2.06236 1.98582 1.97601 1.79300 1.96108 1.97172 1.93210 1.91764 1.88741 2.21282 2.21008 1.85976 2.22133 2.19440 1.86744 1.88138 1.95328 1.95962 1.88647 1.88529 1.89524 1.87819 1.95515 1.94455 1.88661 1.88534 1.91151 2.08451 2.09174 2.10691 2.06309 2.11337 2.10645 2.06252 2.11070 2.10973 2.06812 2.06541 2.14965 2.06813 2.06623 2.14882 2.03534 2.12391 2.12394 1.65865 -0.95234 -0.53835 3.13384 -2.55364 1.11855 -2.03484 0.15907 2.20010 0.35728 2.55119 -1.69096 2.21357 -1.87570 0.16533 -2.76604 1.44019 -0.70109 -0.11705 -2.19400 1.94790 -0.41933 2.75556 -3.06483 0.11006 3.12057 -0.05425 -0.04355 3.06481 3.11855 -0.01737 -0.00006 -3.13598 -2.66350 0.48460 0.45211 -2.68297 -2.95240 1.25866 -0.87800 1.27933 -0.79279 -2.92945 -1.10184 3.10923 0.97257 3.10900 -1.10283 1.04532 -1.12874 0.94261 3.09077 1.25647 -2.95537 -0.80721 -3.05879 0.07724 -0.96169 2.17433 1.12177 -2.02539 -3.13609 -0.01962 -0.00106 3.11541 -3.14011 -0.02142 0.00808 3.12677 3.14025 -0.00520 0.02367 -3.12178 3.13736 -0.00952 0.01866 -3.12822 3.13992 0.00035 0.00361 -3.13597 -3.14145 -0.00187 0.00400 -3.13961 -0.00007 -0.00007 0.00039 0.00046 -0.00019 -0.00002 -0.00019 -0.00004 -0.00012 0.00001 0.00016 0.00005 0.00000 0.00005 0.00008 -0.00010 -0.00003 -0.00009 -0.00005 0.00004 0.00006 0.00000 0.00004 0.00002 0.00004 0.00007 0.00006 0.00015 -0.00003 0.00015 -0.00003 0.00009 0.00008 0.00006 -0.00002 0.00002 -0.00002 0.00014 -0.00002 -0.00008 -0.00001 -0.00010 0.00011 -0.00004 -0.00003 0.00007 0.00004 0.00005 -0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00004 -0.00009 0.00009 -0.00013 0.00003 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00008 0.00001 0.00000 0.00004 0.00004 0.00000 0.00003 0.00003 -0.00007 0.00010 -0.00004 -0.00006 0.00010 -0.00004 -0.00006 0.00007 0.00008 -0.00015 0.00008 0.00008 -0.00015 0.00017 -0.00008 -0.00008 0.00006 0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00007 -0.00007 -0.00008 0.00004 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00026 0.00083 0.00093 -0.00015 -0.00030 -0.00021 -0.00024 -0.00012 -0.00042 0.00067 -0.00007 -0.00016 -0.00025 -0.00010 -0.00022 0.00000 -0.00015 -0.00008 0.00009 0.00011 0.00006 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-0.00108 -0.00097 -0.00251 -0.00229 -0.00219 -0.00108 -0.00086 -0.00076 -0.00203 -0.00192 -0.00190 -0.00069 -0.00058 -0.00056 -0.00178 -0.00167 -0.00165 0.00016 0.00043 0.00042 0.00070 0.00065 0.00093 -0.00010 0.00004 -0.00015 -0.00002 -0.00003 0.00003 0.00003 0.00008 0.00009 0.00018 -0.00005 0.00004 -0.00002 0.00009 -0.00008 0.00003 0.00004 0.00002 -0.00007 -0.00009 0.00002 0.00004 -0.00007 -0.00005 3.43787 3.43712 3.05891 3.06813 3.65219 3.88515 2.37182 2.36107 2.77288 2.62728 2.75100 2.68975 2.71888 2.87633 2.86870 2.08506 2.90695 2.08318 2.09024 2.09262 2.08427 2.08431 2.09427 2.08406 2.08091 2.68263 2.68145 2.65417 2.06001 2.65419 2.06009 2.66050 2.66059 2.06342 2.07506 1.90951 1.95890 1.75423 1.95984 1.76685 2.09410 2.10440 1.97118 1.92627 2.16376 2.19290 1.83454 1.84561 1.71029 2.06241 1.98577 1.97515 1.79277 1.96130 1.97153 1.93238 1.91734 1.88761 2.21299 2.21018 1.85949 2.22173 2.19379 1.86766 1.88127 1.95325 1.95990 1.88637 1.88548 1.89503 1.87795 1.95539 1.94457 1.88671 1.88534 1.91137 2.08470 2.09193 2.10654 2.06347 2.11322 2.10622 2.06290 2.11059 2.10946 2.06834 2.06561 2.14923 2.06834 2.06645 2.14838 2.03580 2.12367 2.12371 1.66064 -0.95231 -0.53672 3.13351 -2.55219 1.11804 -2.03782 0.15681 2.19701 0.35386 2.54849 -1.69449 2.21096 -1.87760 0.16261 -2.76776 1.43818 -0.70339 -0.11719 -2.19444 1.94717 -0.41774 2.75718 -3.06507 0.10985 3.12116 -0.05369 -0.04316 3.06518 3.11821 -0.01799 -0.00020 -3.13640 -2.66470 0.48346 0.45068 -2.68434 -2.95369 1.25759 -0.87897 1.27682 -0.79508 -2.93164 -1.10292 3.10836 0.97181 3.10698 -1.10475 1.04342 -1.12943 0.94203 3.09021 1.25469 -2.95704 -0.80886 -3.05863 0.07767 -0.96128 2.17503 1.12242 -2.02445 -3.13618 -0.01957 -0.00122 3.11539 -3.14014 -0.02139 0.00811 3.12685 3.14034 -0.00502 0.02363 -3.12174 3.13733 -0.00943 0.01857 -3.12819 3.13997 0.00036 0.00354 -3.13606 -3.14143 -0.00183 0.00393 -3.13965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000464 0.000072 0.009237 0.002234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.477722e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 3 6 7 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 19 20 4 5 8 10 12 13 11 12 12 13 16 14 15 22 13 23 24 25 26 27 28 29 30 17 18 20 31 19 32 21 21 33 1.8194 1.819 1.6182 1.6231 1.933 2.0565 1.2553 1.2495 1.4676 1.3904 1.4553 1.4233 1.4387 1.5221 1.518 1.1035 1.5382 1.1025 1.1062 1.1073 1.1029 1.103 1.1082 1.1028 1.1011 1.4195 1.4189 1.4044 1.0902 1.4044 1.0902 1.4078 1.4079 1.0918 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 8 3 3 11 12 12 13 3 3 3 14 14 15 8 8 8 13 13 23 6 6 8 7 7 9 10 10 10 25 25 26 10 10 10 28 28 29 9 9 17 16 16 20 16 16 19 1 1 18 2 2 17 19 19 20 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 10 8 10 10 11 12 12 13 16 16 14 15 22 15 22 22 13 23 24 23 24 24 8 9 9 9 11 11 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 20 31 31 19 32 32 18 21 21 17 21 21 20 33 33 118.8972 109.4094 112.2546 100.4609 112.2906 101.2518 119.9525 120.5893 112.907 110.3843 123.9773 125.6245 105.0696 105.7166 97.9999 118.1646 113.779 113.2168 102.7314 112.3615 112.9714 110.7013 109.8726 108.1405 126.7854 126.628 106.5563 127.2727 125.7301 106.9963 107.7954 111.9149 112.2782 108.087 108.0194 108.5891 107.6125 112.0218 111.4144 108.0946 108.0219 109.5213 119.4339 119.848 120.717 118.2063 121.0873 120.6905 118.1739 120.9345 120.8784 118.4946 118.339 123.1658 118.4953 118.386 123.1183 116.6163 121.691 121.6926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 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 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 3 3 3 12 12 12 3 3 11 11 13 13 16 16 12 12 16 16 12 12 13 13 3 3 3 15 15 15 22 22 22 3 3 3 14 14 14 22 22 22 8 8 23 23 24 24 9 9 18 18 9 9 17 17 16 16 31 31 16 16 32 32 1 1 18 18 2 2 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 11 12 11 12 11 12 14 15 22 14 15 22 14 15 22 13 23 24 13 23 24 6 9 6 9 6 8 6 8 7 11 7 11 17 18 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 9 7 9 7 9 20 31 20 31 19 32 19 32 2 21 2 21 1 21 1 21 20 33 20 33 19 33 19 95.0337 -54.5653 -30.845 179.556 -146.313 64.088 -116.5879 9.114 126.0564 20.4708 146.1727 -96.8849 126.8282 -107.4699 9.4725 -158.4823 82.5171 -40.1694 -6.7064 -125.707 111.6065 -24.026 157.8818 -175.6016 6.3062 178.7956 -3.1083 -2.4953 175.6008 178.6795 -0.9954 -0.0035 -179.6784 -152.6073 27.7656 25.904 -153.7231 -169.1602 72.1161 -50.3055 73.3002 -45.4235 -167.845 -63.1306 178.1457 55.7241 178.1327 -63.1878 59.8925 -64.6719 54.0076 177.0878 71.9905 -169.33 -46.2497 -175.2558 4.4254 -55.1011 124.5802 64.2727 -116.046 -179.6847 -1.1239 -0.061 178.4999 -179.9148 -1.2273 0.463 179.1505 179.923 -0.2981 1.3563 -178.8649 179.7572 -0.5456 1.0689 -179.2338 179.9043 0.0198 0.2066 -179.6779 -179.9917 -0.1072 0.2292 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 339.11039999999986 AuxInfo=1/0/N:14,15,21,17,18,11,10,20,19,16,13,12,2,1,8,9,7,6,4,5,3/E:(1,2)(4,5)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:33ClClSO1O1O1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;;s3;s8;s6s8s9;s7s9s11;s10;s10;s9;s16;s16;s1s18;s2s17;s19s20;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.368664 0.000000 8.065852 9.179518 0.000000 7.986389 9.585364 1.432605 0.000000 9.247872 9.691057 1.444757 2.490489 0.000000 4.869727 6.933986 3.254104 3.489777 4.491012 0.000000 6.938481 4.884911 5.191474 5.791433 5.249664 4.656479 0.000000 6.839097 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2.187746 5.795738 5.553275 7.069829 1.102874 2.817693 8.089778 9.237682 8.313147 9.626708 10.415317 10.633557 3.128905 5.830377 6.004480 1.789070 0.000000 10.126697 10.952117 2.919142 4.283707 2.638222 5.139162 7.156346 3.996857 6.130821 2.192323 4.812749 4.967796 6.104745 1.102970 3.544189 7.384879 8.349280 7.874731 9.194666 9.595403 10.016265 2.567034 4.570136 5.202963 1.788382 1.791207 0.000000 8.016726 10.725931 3.876101 4.196466 5.084808 3.943336 8.205468 4.799796 6.177464 2.133145 6.238886 4.752987 6.963941 2.883988 1.108199 6.922705 8.187032 6.670489 7.762634 9.066344 8.920132 2.591914 6.607566 6.716539 2.801547 3.149235 3.911719 0.000000 8.379434 11.097921 3.054697 2.875153 4.245039 4.119471 7.986201 4.498620 6.145495 2.185356 5.835511 4.706728 6.748487 2.873234 1.102809 7.066638 8.408305 6.868508 8.081551 9.390783 9.291096 3.116345 6.322555 6.023457 3.352231 2.642100 3.830493 1.789819 0.000000 6.657841 9.477301 3.011592 2.963521 4.550697 2.511734 6.914526 3.664899 4.796289 2.176505 5.111590 3.389276 5.673789 3.544063 1.101109 5.511797 6.865898 5.189965 6.351103 7.745336 7.567732 2.487472 5.726164 5.508037 3.925984 3.834829 4.353567 1.787621 1.800048 0.000000 5.716468 2.905046 6.640779 7.213100 7.192356 4.886978 2.296236 4.718563 2.708397 7.402154 4.204981 4.093821 2.728990 8.516386 8.017522 2.191216 1.090155 3.459039 3.897070 2.173395 3.454379 6.591320 4.525202 4.875269 9.013950 9.332012 8.278603 8.615796 8.793534 7.366790 0.000000 2.908683 5.717212 5.213892 5.056429 6.593626 2.270597 4.882221 4.072956 2.713553 5.549470 4.800422 2.724363 4.075721 7.050039 5.300665 2.189091 3.458242 1.090208 2.175446 3.898189 3.456109 5.066201 5.698444 5.297388 7.505600 7.624126 7.392390 5.837379 5.960797 4.283950 4.367425 0.000000 2.923409 2.924361 9.176356 9.243853 10.286282 6.255613 6.286612 7.557100 5.376030 9.484930 7.690004 6.309368 6.308720 10.894720 9.441248 3.937298 3.462391 3.462734 2.188389 2.188468 1.091849 8.725344 8.330558 8.276536 11.210541 11.646803 11.054283 9.798526 10.226645 8.478621 4.355419 4.357360 0.000000 0.4039642 0.1143203 0.0956444 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= 236 236 236 237 239 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13203 NPrTT= 65454 LenC2= 10690 LenP2D= 32644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.36D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 236 236 236 236 237 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2190.70542860418 -2190.24732679903 0.458101805153 -2191.20850046178 -0.961173662754 -2191.34661619238 -0.138115730601 -2191.43114830217 -0.084532109790 -2191.49597758622 -0.064829284048 -2191.50294579929 -0.006968213066 -2191.50342535634 -0.000479557049 -2191.50354873901 -0.000123382672 -2191.50355206193 -0.000003322923 -2191.50379022797 -0.000238166036 -2191.50378835061 0.000001877354 -2191.50379096786 -0.000002617247 -2191.50379095737 0.000000010494 -2191.50379103574 -0.000000078370 -2191.50379104186 -0.000000006125 -2191.50379104238 -0.000000000517 -2191.50379104248 -0.000000000101 -2191.50379104252 -0.000000000035 -2191.50379104 19 2.186089928837e+03 -9.434207170621e+03 2.925094655169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03725336e+00 -1.50784188e-01 -1.38932804e+00 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 17 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009528560 0.041480857 -0.015101193 0.033054792 -0.029856587 0.007397458 0.082982905 -0.015211281 -0.105782250 -0.014806273 0.165177446 0.115526132 -0.091626056 -0.155465823 0.049580468 0.005004664 0.056403553 -0.034876651 0.038876033 -0.056072136 0.033202178 0.059052630 -0.026099910 0.007339895 -0.010299060 -0.002727212 0.003517103 -0.006037637 0.014744287 -0.074390305 -0.017723619 -0.004711062 0.000224741 -0.008790771 -0.052876778 0.031339214 -0.036957834 0.061801801 -0.036402917 -0.014988690 -0.007572330 -0.001729960 0.010060962 0.017457641 -0.001298896 -0.011627391 -0.002628581 0.001154497 -0.003759342 -0.012228131 0.003683614 -0.009882118 0.008657445 -0.000774529 -0.004783247 -0.024921646 0.008860315 -0.018848830 0.018286907 -0.004617749 0.004950959 0.001344688 -0.000856139 -0.003334214 0.002176441 0.016011555 0.005187514 0.005180105 0.003090786 0.004317638 0.000412188 -0.005477725 0.004120414 0.001624522 -0.003048055 -0.000586957 0.002803881 0.003876705 0.000549586 -0.001310913 0.001284335 -0.003283659 -0.003932780 -0.004358983 -0.003235502 -0.001093832 0.002695482 -0.002906821 -0.002147578 0.000950626 0.000697335 0.005168958 -0.001652663 0.003569799 -0.004261027 0.000922055 0.001524231 0.000396889 -0.000289146 0.165177446 0.036584813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2191.59862048085 -2191.59885467335 -0.000234192506 -2191.59879633925 0.000058334104 -2191.59885701049 -0.000060671240 -2191.59886033820 -0.000003327716 -2191.59905691570 -0.000196577495 -2191.59905592763 0.000000988070 -2191.59905698533 -0.000001057695 -2191.59905728861 -0.000000303286 -2191.59905738351 -0.000000094895 -2191.59905738975 -0.000000006244 -2191.59905739066 -0.000000000907 -2191.59905739071 -0.000000000053 -2191.59905739078 -0.000000000067 -2191.59905739 14 2.183971959121e+03 -9.307968635016e+03 2.863845364345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -100.717142 -100.717082 -88.315659 -18.797242 -18.795065 -18.792381 -18.786809 -14.099551 -14.077761 -10.075489 -10.056021 -9.999520 -9.994341 -9.990612 -9.990489 -9.985009 -9.943976 -9.939635 -9.939048 -9.932571 -9.923164 -9.196118 -9.196055 -7.906875 -7.022085 -7.022022 -7.008074 -7.008020 -7.007649 -7.007591 -5.926891 -5.925949 -5.922844 -1.025232 -1.001793 -0.995681 -0.933108 -0.909015 -0.876864 -0.837011 -0.803781 -0.778164 -0.767046 -0.717316 -0.702773 -0.690393 -0.667007 -0.661754 -0.623437 -0.601253 -0.564469 -0.555640 -0.540336 -0.500752 -0.497855 -0.483046 -0.475560 -0.462301 -0.456211 -0.446483 -0.438207 -0.430523 -0.416324 -0.412799 -0.409907 -0.408187 -0.402715 -0.395939 -0.388272 -0.383530 -0.377634 -0.373318 -0.368527 -0.354958 -0.353261 -0.348619 -0.325780 -0.316445 -0.300248 -0.285925 -0.279470 -0.276940 -0.274221 -0.271376 -0.268935 -0.264700 -0.258216 -0.249552 -0.237457 -0.236352 -0.137207 -0.094460 -0.093629 -0.071464 -0.066254 -0.048078 -0.038455 -0.023461 -0.006628 -0.002508 0.049061 0.066007 0.073151 0.078205 0.084578 0.086316 0.099454 0.109866 0.114378 0.125084 0.131331 0.133773 0.142215 0.151277 0.158307 0.158575 0.163950 0.169591 0.171888 0.176061 0.183479 0.198964 0.205934 0.213355 0.231074 0.239060 0.244216 0.251531 0.263088 0.266165 0.269055 0.273100 0.285699 0.287398 0.296716 0.298963 0.301322 0.312133 0.315673 0.320200 0.332891 0.337261 0.344654 0.349623 0.354536 0.366392 0.377685 0.380651 0.383807 0.393061 0.400860 0.413136 0.421830 0.429589 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-0.07360 -0.00013 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|23 H 1S|2S|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 0.74384 1.22401 0.97474 1.01012 1.09061 0.92963 1.80244 1.78362 1.80133 0.22719 0.22878 0.22785 0.92090 0.68007 0.90065 0.94551 0.59705 0.95190 0.74384 1.22401 0.97475 1.01012 1.09068 0.92981 1.79187 1.79294 1.80258 0.22807 0.22800 0.22775 0.78581 0.79933 0.91656 0.74691 0.77113 0.97494 0.74113 1.22722 0.97943 1.00424 1.16186 0.57781 1.79391 1.79528 1.79937 0.21090 0.20861 0.20929 0.64355 0.68541 0.72436 0.47908 0.26175 0.48964 1.13289 0.85886 0.98428 1.02040 1.17720 0.94525 1.12979 0.47101 0.33398 0.43203 1.13287 0.85888 0.98120 1.02186 1.07597 0.98116 1.20255 0.42123 0.36473 0.48194 1.13251 0.85917 0.97249 0.86400 1.29498 1.04395 1.04586 0.43127 0.27720 0.32972 1.13255 0.85912 0.98005 0.85670 1.22512 1.08626 1.05961 0.34509 0.30945 0.33318 1.15950 0.83071 0.82798 0.83027 0.91515 0.98398 1.08837 0.24188 0.22672 0.33551 1.15923 0.83095 0.82422 0.75533 0.96526 1.04203 1.06991 0.16263 0.22981 0.30949 1.17464 0.81385 0.74782 0.67491 0.93838 0.92797 0.63550 0.10140 0.07168 0.14386 1.17427 0.81418 0.73592 0.67550 0.87456 0.88330 0.90685 0.09430 0.13560 0.17309 1.17449 0.81434 0.79591 0.11240 0.83358 0.84400 0.81676 0.09243 0.06915 0.11045 1.17456 0.81410 0.79447 0.23847 0.90648 0.80097 0.76890 0.05997 0.11084 0.12753 1.17420 0.81436 0.72448 0.70070 0.86247 0.94100 0.92552 0.10492 0.20639 0.19877 1.17419 0.81436 0.72566 0.69938 0.96683 0.83725 0.92791 0.23374 0.07815 0.18968 1.17437 0.81413 0.76485 0.29852 0.80517 0.93572 0.83505 -0.09922 -0.23084 0.20005 1.17431 0.81402 0.74974 0.54990 0.88854 0.95280 0.79671 -0.01759 0.20955 0.20485 1.17431 0.81402 0.75015 0.55513 0.93060 0.91678 0.79055 0.03502 0.13854 0.20594 1.17449 0.81395 0.74853 0.66452 0.94410 0.77173 0.82160 -0.05392 -0.04508 0.23624 1.17449 0.81395 0.74848 0.66489 0.85352 0.85234 0.83139 -0.05318 -0.04222 0.23231 1.17435 0.81405 0.75168 0.53420 0.94752 0.88339 0.79744 0.15951 -0.00989 0.20429 0.50803 0.19239 0.50426 0.20936 0.50106 0.20607 0.50146 0.26288 0.50607 0.25109 0.50328 0.22846 0.50113 0.27120 0.50468 0.25134 0.50201 0.20294 0.50380 0.18355 0.50286 0.18370 0.50638 0.20686 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 Cl Cl S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.040249 -0.039074 1.007158 -0.485685 -0.522387 -0.251154 -0.187112 -0.440078 -0.348850 -0.230013 -0.467565 0.336504 0.203710 -0.652809 -0.647149 0.502199 -0.322839 -0.311048 -0.076152 -0.075964 -0.256543 0.299575 0.286373 0.292875 0.235655 0.242833 0.268258 0.227666 0.243978 0.295046 0.312644 0.313438 0.286761 0.00000 -1.28975350e+00 -8.65963069e-02 -1.73757544e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2782 -0.2201 -4.4165 5.5046 -142.7209 -152.4556 -144.1492 1.3820 18.2451 1.5432 3.7210 -6.0137 2.2927 1.3820 18.2451 1.5432 -134.1419 43.2633 22.8590 -54.7707 55.7871 -90.3804 -63.9710 20.4380 -6.0790 20.0605 -10297.9944 -2305.1372 -956.4437 96.6654 352.6175 176.3365 409.8999 24.7014 384.3744 -2229.9246 -1868.1547 -584.9610 101.2805 7.0641 71.2200 0 -2191.5990574 9.167E-9 1.416E-4 2.7664853,-4.4710207,1.7045354,1.0274866,13.5647708,1.1473136 C01 [X(C12H12Cl2N2O4S1)] -1.2897535 -0.0865963 -1.7375754 @ -0.000016853 -0.000066130 0.000011350 -0.000050231 0.000048100 -0.000004642 0.000550473 -0.000229606 -0.000366775 0.000009362 0.000339848 0.000191773 -0.000356313 -0.000279881 0.000159695 0.000000406 -0.000157995 0.000111986 -0.000098521 0.000000971 0.000033610 0.000007995 -0.000016921 0.000153323 0.000153673 -0.000076452 0.000093961 0.000010163 -0.000086384 0.000141770 -0.000127677 -0.000089479 -0.000045951 -0.000179418 0.000355128 -0.000262647 0.000040877 -0.000013214 -0.000082280 0.000017103 -0.000108314 -0.000081438 -0.000001394 0.000111811 -0.000068472 -0.000230384 -0.000021569 0.000023722 -0.000088849 0.000086135 0.000012938 -0.000033771 -0.000124293 0.000017638 0.000165469 0.000428045 -0.000118890 0.000397011 -0.000265413 -0.000011366 -0.000264700 -0.000080968 0.000057089 -0.000057855 0.000085808 0.000032562 0.000037116 0.000077212 0.000035660 0.000034098 0.000019230 -0.000042121 0.000017363 0.000047338 -0.000038146 -0.000044562 0.000019059 0.000046494 -0.000016190 0.000003943 0.000025588 0.000004516 -0.000049338 -0.000051298 -0.000012510 0.000005664 0.000019709 0.000026756 0.000005049 0.000034851 0.000015381 0.000027964 -0.000012714 0.000032158 -0.000013181 0.000000873 0.000059309 0.000017832 -0.000017850 339.11039999999986 AuxInfo=1/0/N:14,15,21,17,18,11,10,20,19,16,13,12,2,1,8,9,7,6,4,5,3/E:(1,2)(4,5)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:33ClClSO1O1O1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;;s3;s8;s6s8s9;s7s9s11;s10;s10;s9;s16;s16;s1s18;s2s17;s19s20;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000182306 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H12Cl2N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.11039999999986 0 1 AuxInfo=1/0/N:14,15,21,17,18,11,10,20,19,16,13,12,2,1,8,9,7,6,4,5,3/E:(1,2)(4,5)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:33ClClSO1O1O1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;;s3;s8;s6s8s9;s7s9s11;s10;s10;s9;s16;s16;s1s18;s2s17;s19s20;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20059.inp" -scrdir="/scratch/" chk=000182306-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182306 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000467 0.000145 0.077991 0.024982 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.148457e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.5522448422 258 588 258 90 90 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 33 33 33 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 0 339.11039999999986 AuxInfo=1/0/N:14,15,21,17,18,11,10,20,19,16,13,12,2,1,8,9,7,6,4,5,3/E:(1,2)(4,5)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:33ClClSO1O1O1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;;s3;s8;s6s8s9;s7s9s11;s10;s10;s9;s16;s16;s1s18;s2s17;s19s20;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548529 0.000000 8.093599 9.322843 0.000000 7.817874 9.732945 1.618234 0.000000 9.500003 10.032543 1.623064 2.791321 0.000000 5.015273 6.989603 3.239499 3.527307 4.670356 0.000000 7.005651 5.053131 5.331712 5.909013 5.537013 4.742344 0.000000 6.943202 7.439837 1.933021 2.904181 2.740473 2.366289 3.561929 0.000000 5.248917 5.243550 4.097981 4.558842 4.963690 2.423518 2.396090 2.281355 0.000000 8.195380 9.871821 2.056520 3.060830 3.065248 3.309973 6.602553 3.084991 4.952763 0.000000 7.546997 7.079652 2.953533 3.814412 3.073077 3.593154 2.484399 1.467624 2.381596 4.400034 0.000000 5.569473 6.543633 2.899210 3.427212 4.051768 1.255253 3.575130 1.390448 1.455328 3.555822 2.382408 0.000000 6.535893 5.574818 4.173072 4.789810 4.577476 3.573843 1.249509 2.348427 1.423329 5.388496 1.538232 2.363652 0.000000 9.701188 11.084442 2.858982 3.970980 3.113159 4.793562 7.544766 4.135302 6.197498 1.522111 5.207819 4.885332 6.401794 0.000000 7.721490 10.267038 2.867875 3.089739 4.188477 3.325425 7.403437 3.935234 5.453115 1.517963 5.358702 4.000200 6.154644 2.608099 0.000000 4.096175 4.096620 5.399235 5.692503 6.378616 3.014400 3.023149 3.663743 1.438743 6.028386 3.784423 2.555056 2.545864 7.361564 6.318516 0.000000 4.626539 2.778269 6.555770 6.970650 7.339050 4.354356 2.928508 4.695769 2.468229 7.202759 4.477153 3.786101 3.014470 8.445546 7.623852 1.419488 0.000000 2.778631 4.627114 5.784474 5.799050 7.016690 2.904597 4.361846 4.344737 2.472893 6.200301 4.803610 3.015597 3.775039 7.653925 6.147551 1.418875 2.466926 0.000000 1.819420 4.074681 7.179848 7.148091 8.416901 4.197264 5.295859 5.729010 3.742836 7.487189 6.110668 4.399609 4.938520 8.947566 7.344178 2.422258 2.807120 1.404428 0.000000 4.074632 1.819028 7.797728 8.100341 8.680269 5.278124 4.228780 5.992843 3.740206 8.315661 5.864771 4.945562 4.400887 9.617204 8.586136 2.423172 1.404401 2.808089 2.395816 0.000000 2.779192 2.779563 8.113717 8.224030 9.200129 5.262507 5.290491 6.472105 4.284182 8.484478 6.603173 5.241430 5.239612 9.884313 8.507832 2.845449 2.472858 2.473376 1.407803 1.407871 0.000000 7.658920 9.001790 2.465486 3.651412 3.439132 2.811968 6.016588 2.719456 4.320464 1.103488 4.030304 3.013008 4.828044 2.211107 2.200579 5.324342 6.409683 5.583412 6.830128 7.504995 7.731278 0.000000 8.392556 7.425115 3.396299 4.544417 3.078746 4.340862 2.821073 2.144892 3.162942 4.629042 1.102489 3.178183 2.186462 5.170973 5.810329 4.499287 4.985577 5.626593 6.885510 6.388383 7.256677 4.193126 0.000000 8.042574 7.698072 3.072548 3.602801 2.979227 4.237913 2.860993 2.155147 3.099804 4.872264 1.106158 3.097505 2.178657 5.599941 5.737248 4.440276 5.144425 5.371280 6.674803 6.497459 7.201851 4.725463 1.788426 0.000000 9.998393 11.459091 3.860664 4.943822 4.170370 5.266116 8.257008 4.917452 6.809910 2.138503 6.034161 5.503511 7.119051 1.107318 2.955099 7.866820 8.914391 8.098565 9.317330 10.018248 10.240985 2.546396 5.936864 6.541175 0.000000 10.287007 11.932624 3.136153 3.901763 3.284232 5.429931 8.216589 4.760111 6.897938 2.187746 5.795738 5.553275 7.069829 1.102874 2.817693 8.089778 9.237683 8.313148 9.626707 10.415317 10.633557 3.128906 5.830377 6.004480 1.789070 0.000000 10.126697 10.952117 2.919143 4.283708 2.638222 5.139162 7.156345 3.996857 6.130822 2.192323 4.812749 4.967796 6.104745 1.102970 3.544189 7.384879 8.349280 7.874732 9.194666 9.595403 10.016266 2.567035 4.570136 5.202962 1.788383 1.791208 0.000000 8.016725 10.725931 3.876101 4.196465 5.084808 3.943335 8.205468 4.799795 6.177464 2.133145 6.238886 4.752987 6.963941 2.883988 1.108199 6.922704 8.187032 6.670489 7.762634 9.066343 8.920132 2.591913 6.607565 6.716538 2.801548 3.149235 3.911720 0.000000 8.379434 11.097921 3.054696 2.875153 4.245038 4.119471 7.986201 4.498620 6.145495 2.185356 5.835511 4.706728 6.748488 2.873234 1.102810 7.066638 8.408305 6.868509 8.081551 9.390783 9.291096 3.116345 6.322554 6.023456 3.352231 2.642099 3.830493 1.789819 0.000000 6.657841 9.477302 3.011593 2.963521 4.550697 2.511734 6.914526 3.664899 4.796290 2.176506 5.111591 3.389276 5.673790 3.544062 1.101109 5.511798 6.865899 5.189966 6.351103 7.745336 7.567733 2.487472 5.726164 5.508038 3.925984 3.834829 4.353568 1.787620 1.800048 0.000000 5.716469 2.905046 6.640779 7.213100 7.192356 4.886978 2.296236 4.718563 2.708397 7.402154 4.204981 4.093821 2.728990 8.516386 8.017523 2.191217 1.090155 3.459039 3.897070 2.173395 3.454380 6.591320 4.525202 4.875270 9.013950 9.332012 8.278603 8.615796 8.793534 7.366791 0.000000 2.908683 5.717212 5.213892 5.056429 6.593626 2.270597 4.882220 4.072955 2.713552 5.549471 4.800422 2.724363 4.075721 7.050038 5.300665 2.189090 3.458242 1.090208 2.175446 3.898188 3.456109 5.066201 5.698444 5.297388 7.505600 7.624126 7.392390 5.837378 5.960798 4.283951 4.367425 0.000000 2.923408 2.924361 9.176357 9.243853 10.286282 6.255613 6.286612 7.557100 5.376030 9.484931 7.690005 6.309369 6.308720 10.894720 9.441248 3.937298 3.462392 3.462734 2.188390 2.188468 1.091849 8.725344 8.330558 8.276537 11.210542 11.646803 11.054284 9.798525 10.226645 8.478622 4.355420 4.357359 0.000000 C12H12Cl2N2O4S 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 0 339.11039999999986 AuxInfo=1/0/N:14,15,21,17,18,11,10,20,19,16,13,12,2,1,8,9,7,6,4,5,3/E:(1,2)(4,5)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:33ClClSO1O1O1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;;s3;s8;s6s8s9;s7s9s11;s10;s10;s9;s16;s16;s1s18;s2s17;s19s20;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4039642 0.1143203 0.0956444 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= 13203 NPrTT= 65454 LenC2= 10690 LenP2D= 32644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.36D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 237 237 237 237 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2190.74729394780 -2189.79057193735 0.956722010445 -2191.08988779760 -1.299315860248 -2191.17176487089 -0.081877073282 -2191.42626773969 -0.254502868806 -2191.53048391224 -0.104216172551 -2191.59330321216 -0.062819299921 -2191.59716782495 -0.003864612790 -2191.59870373420 -0.001535909242 -2191.59886733458 -0.000163600381 -2191.59889781813 -0.000030483558 -2191.59890237644 -0.000004558303 -2191.59906756914 -0.000165192708 -2191.59906680585 0.000000763293 -2191.59906784504 -0.000001039192 -2191.59906798710 -0.000000142060 -2191.59906813442 -0.000000147320 -2191.59906813987 -0.000000005452 -2191.59906814099 -0.000000001120 -2191.59906814117 -0.000000000177 -2191.59906814114 0.000000000028 -2191.59906814 21 2.183971953416e+03 -9.307968573129e+03 2.863845306729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072850. IVT= 221824 IEndB= 221824 NGot= 939524096 MDV= 381138107 LenX= 381138107 LenY= 381071102 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= 33411 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566861105. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.72D+02 9.18D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.65D+02 3.14D+00. 99 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.63D+00 1.66D-01. 99 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.81D-03 4.79D-03. 85 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 4.90D-07 6.21D-05. 19 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 5.08D-11 7.54D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.24D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.621 9.163 232.241 -1.413 -1.894 123.994 481.198 9.243 537.749 -20.262 -22.065 256.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2840.800S 2017-10-17T09:52:41.000+02:00 -100.71713 -100.71709 -88.31566 -18.79724 -18.79506 -18.79238 -18.78683 -14.09956 -14.07776 -10.07550 -10.05602 -9.99952 -9.99434 -9.99061 -9.99049 -9.98501 -9.94398 -9.93964 -9.93904 -9.93257 -9.92316 -9.19611 -9.19606 -7.90687 -7.02208 -7.02203 -7.00806 -7.00803 -7.00764 -7.00760 -5.92689 -5.92595 -5.92284 -1.02523 -1.00179 -0.99568 -0.93311 -0.90901 -0.87686 -0.83701 -0.80378 -0.77817 -0.76705 -0.71732 -0.70277 -0.69040 -0.66701 -0.66175 -0.62344 -0.60125 -0.56447 -0.55564 -0.54034 -0.50075 -0.49786 -0.48305 -0.47556 -0.46230 -0.45621 -0.44648 -0.43821 -0.43052 -0.41633 -0.41280 -0.40991 -0.40819 -0.40271 -0.39594 -0.38827 -0.38353 -0.37763 -0.37332 -0.36853 -0.35496 -0.35326 -0.34862 -0.32578 -0.31645 -0.30025 -0.28593 -0.27947 -0.27694 -0.27422 -0.27138 -0.26893 -0.26470 -0.25822 -0.24955 -0.23746 -0.23635 -0.13721 -0.09445 -0.09363 -0.07146 -0.06625 -0.04807 -0.03846 -0.02346 -0.00663 -0.00251 0.04905 0.06601 0.07315 0.07820 0.08458 0.08632 0.09946 0.10987 0.11438 0.12508 0.13133 0.13377 0.14221 0.15127 0.15831 0.15857 0.16394 0.16959 0.17189 0.17606 0.18348 0.19896 0.20586 0.21336 0.23106 0.23905 0.24420 0.25149 0.26309 0.26618 0.26906 0.27310 0.28569 0.28739 0.29672 0.29899 0.30132 0.31212 0.31568 0.32020 0.33290 0.33728 0.34468 0.34964 0.35452 0.36639 0.37769 0.38066 0.38384 0.39307 0.40087 0.41314 0.42183 0.42958 0.44466 0.45618 0.46242 0.47384 0.47834 0.49307 0.49969 0.51491 0.54216 0.55556 0.56466 0.57568 0.58188 0.58871 0.61071 0.61427 0.62422 0.62816 0.63235 0.66236 0.67163 0.68061 0.69069 0.70375 0.71275 0.72593 0.72949 0.74378 0.74688 0.75335 0.76843 0.78547 0.79868 0.80203 0.82514 0.83293 0.84283 0.86825 0.87630 0.88343 0.89776 0.91483 0.93156 0.93914 0.96358 0.97771 0.99165 0.99597 1.01191 1.03285 1.04684 1.05980 1.06333 1.07276 1.09090 1.10314 1.12541 1.15382 1.16457 1.20164 1.22276 1.25274 1.25809 1.30429 1.33460 1.35614 1.39560 1.44228 1.56608 1.64797 1.67726 5.06475 5.11566 5.13034 5.85695 5.86741 5.88643 5.89507 5.90012 5.90603 7.29791 8.76262 8.84841 22.23603 22.34766 22.38740 22.44055 22.49332 22.52486 22.55336 22.59133 22.60242 22.62800 22.66711 22.74941 31.43845 31.48877 41.38663 41.41960 41.50471 41.51904 191.52319 217.65728 217.76004 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 Cl Cl S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.040291 -0.039043 1.007355 -0.485723 -0.522436 -0.251090 -0.187162 -0.439901 -0.348949 -0.230139 -0.467684 0.336267 0.203819 -0.652812 -0.647193 0.502367 -0.322780 -0.311226 -0.076094 -0.075996 -0.256535 0.299607 0.286399 0.292907 0.235664 0.242833 0.268269 0.227683 0.243991 0.295070 0.312587 0.313489 0.286748 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 Cl Cl S O O O O N N C C C C C C C C C C C C -0.040291 -0.039043 1.007355 -0.485723 -0.522436 -0.251090 -0.187162 -0.439901 -0.348949 0.069468 0.111622 0.336267 0.203819 0.093954 0.119551 0.502367 -0.010193 0.002264 -0.076094 -0.075996 0.030213 0.00000 1.30445345e+00 5.90535835e-01 1.62478154e+00 2.98620618e+02 9.16328434e+00 2.32240545e+02 -1.41271913e+00 -1.89353313e+00 1.23994047e+02 -6.4572 -4.8074 0.0023 0.0025 0.0030 3.2759 11.6419 26.1559 38.4433 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 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 11.4870 25.8561 38.4324 47.9124 54.1867 73.7317 106.8724 128.6489 139.3906 145.6347 164.9810 166.8189 178.2384 183.0556 192.1101 196.7544 208.9706 232.3111 245.0176 252.4839 288.8649 300.4808 334.2491 355.1616 366.1343 384.1267 413.0738 437.6349 444.0408 458.4212 469.9253 510.3444 536.3316 586.8728 591.5242 649.0945 669.2965 705.1113 732.3388 756.6934 767.6344 831.5688 860.1935 866.9803 876.4499 881.3141 922.8449 939.2496 956.3599 970.4247 982.1667 983.4838 1023.4271 1032.7419 1067.8744 1104.9718 1116.8474 1145.9658 1156.3710 1158.9476 1163.2531 1207.2749 1211.4001 1268.4447 1298.5220 1316.3673 1336.0554 1374.0450 1388.9590 1403.1444 1421.0931 1443.6829 1444.7402 1452.6985 1455.0641 1465.4807 1479.7176 1564.6731 1598.2484 1637.9208 1688.4410 2986.0423 2990.3612 3013.9738 3067.2794 3080.7587 3081.6218 3085.5477 3112.5447 3126.1534 3191.0565 3207.5056 3209.1946 9.0073 7.3394 8.3765 3.6454 4.8687 7.0416 6.2196 11.1229 7.8282 8.2796 5.2603 4.5500 1.1455 4.8607 2.9320 4.5474 1.9955 2.8167 5.7552 8.3268 12.7226 6.2352 5.2755 3.6509 3.4204 12.4342 8.3401 6.2085 5.8388 3.7851 10.2904 5.2145 3.7776 4.7484 7.5431 4.9131 2.8109 9.7142 8.0159 10.7482 10.8393 13.4246 1.4817 2.7668 1.4311 1.4730 1.3120 1.2352 7.6055 7.5837 4.7097 2.2084 5.0439 1.3929 5.5895 1.5638 1.8731 2.2184 5.3516 1.1668 1.6629 3.7998 1.3687 1.2120 2.0843 1.6118 3.5815 10.0758 1.1929 1.1843 2.9930 2.1351 1.1763 1.1609 1.0536 1.0506 1.0545 7.4104 7.1627 11.1654 12.6279 1.0401 1.0385 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