Gaussian 09 GINC-KIMIK2025 CBGUSER 000207871 EM64L-G09RevD.01 13-Nov-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 368.68886099999986 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,16,12,11,15,14,1,10,8,9,6,7,5,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4OOOO1O1NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s2;s2;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s6;s7;s19;s20;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29362.inp" -scrdir="/scratch/" chk=000207871.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 000207871 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 35 32 32 31 16 16 16 16 16 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 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 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 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 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 R39 R40 R41 1 2 2 2 2 3 4 4 4 5 6 7 10 10 11 11 12 12 13 13 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 8 9 10 11 4 5 6 7 14 19 20 17 18 12 13 15 23 16 24 15 16 25 26 27 28 29 30 31 21 32 33 22 34 35 36 37 38 39 40 41 1.709 1.4473 1.4483 1.7235 1.7462 1.8949 1.6751 1.6278 1.6311 1.3778 1.4755 1.4713 1.4807 1.4807 1.3976 1.3976 1.3946 1.0979 1.3972 1.0979 1.4106 1.4004 1.0931 1.1018 1.1052 1.108 1.1077 1.1052 1.1019 1.5142 1.1074 1.1086 1.515 1.1076 1.1071 1.0965 1.0992 1.1001 1.0966 1.0983 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 8 8 9 9 10 3 3 3 5 5 6 4 4 4 2 2 17 2 2 12 11 11 15 11 11 16 5 5 15 1 1 12 13 13 14 10 10 10 26 26 27 10 10 10 29 29 30 6 6 6 21 21 32 7 7 7 22 22 34 19 19 19 36 36 37 20 20 20 39 39 40 2 2 2 2 2 2 4 4 4 4 4 4 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 10 11 10 11 11 5 6 7 6 7 7 14 19 20 17 18 18 12 13 13 15 23 23 16 24 24 15 16 16 12 14 14 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 21 32 33 32 33 33 22 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 121.5706 106.8498 107.9021 106.8687 107.5308 104.9737 115.3569 118.9161 118.2074 98.3236 100.207 102.4274 117.9835 115.7777 116.4185 115.5353 115.5033 114.1366 119.5646 119.5902 120.8391 119.2192 120.8535 119.9253 120.6536 120.0157 119.3259 115.3667 123.2209 121.2302 120.7387 119.6092 119.6512 118.347 120.6198 121.0203 114.3322 109.4523 109.3779 107.775 109.2291 106.3653 109.3397 109.4774 114.3215 106.3732 109.2596 107.7624 102.6009 108.2685 109.5279 112.4797 112.2629 111.2572 102.5623 109.7836 108.383 112.2793 112.2084 111.2054 111.4506 111.3392 111.2109 108.1103 108.042 106.478 111.4916 111.6574 110.9491 108.1019 107.9359 106.4873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 11 11 8 8 9 9 10 10 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 2 2 2 18 18 18 2 2 2 17 17 17 2 2 13 13 2 2 12 12 11 11 23 23 11 11 24 24 5 5 16 16 5 5 15 15 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 6 6 6 7 7 7 14 14 19 19 19 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 17 18 17 18 17 18 12 13 12 13 12 13 14 14 14 19 19 19 20 20 20 15 16 21 32 33 22 34 35 26 27 28 26 27 28 29 30 31 29 30 31 15 23 15 23 16 24 16 24 1 14 1 14 14 25 14 25 1 12 1 12 13 25 13 25 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -45.0838 178.0294 -176.6486 46.4646 69.3395 -67.5473 25.1412 -153.9635 157.909 -21.1957 -88.5443 92.351 -44.6829 -172.2804 83.3998 -58.7408 66.3782 168.8306 -55.7824 178.0353 77.0651 128.4392 -56.4201 -170.8369 70.06 -51.4185 175.8817 56.3479 -65.294 -74.93 164.0706 47.904 62.5426 -58.4568 -174.6234 -48.5451 -164.7137 74.292 173.9683 57.7997 -63.1946 178.2809 -2.233 -2.6258 176.8602 -178.6881 2.1136 2.2188 -176.9794 -179.3832 0.9564 1.1259 -178.5345 -0.1103 -178.8201 179.0934 0.3836 -3.2773 176.3869 -178.5235 1.1407 -176.4219 2.2824 -1.5575 177.1468 -178.827 -58.0256 60.547 -62.7153 58.0861 176.6587 63.6814 -175.5171 -56.9446 172.7275 -66.2324 52.3875 -69.4947 51.5454 170.1652 56.6257 177.6658 -63.7143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 246 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 41 41 41 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= 17391 NPrTT= 83951 LenC2= 14053 LenP2D= 40793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.58D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00438 0.00571 0.00597 0.00623 0.00681 0.00912 0.01020 0.01060 0.01728 0.01973 0.02018 0.02045 0.02088 0.02107 0.02120 0.02125 0.02152 0.02302 0.02322 0.02450 0.02981 0.05528 0.05551 0.05604 0.05639 0.05687 0.05820 0.05847 0.05856 0.06896 0.06947 0.07704 0.07729 0.09631 0.10618 0.11048 0.11178 0.11982 0.12671 0.13244 0.13435 0.13568 0.14686 0.15742 0.15971 0.15982 0.15989 0.15995 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16018 0.16028 0.16228 0.16653 0.17146 0.18216 0.18383 0.19547 0.20467 0.20851 0.21273 0.21749 0.22027 0.22382 0.22719 0.23951 0.24739 0.24924 0.24990 0.25006 0.25108 0.25202 0.26650 0.30891 0.31156 0.32770 0.32821 0.32867 0.32887 0.32895 0.32952 0.33116 0.33145 0.33469 0.33483 0.33602 0.33713 0.33808 0.33828 0.33913 0.33920 0.34060 0.34080 0.34181 0.34457 0.34494 0.34802 0.35318 0.37121 0.38357 0.41252 0.41878 0.42557 0.45181 0.45760 0.45930 0.46193 0.46557 0.47193 0.50949 0.61330 0.96884 RFO step: Lambda=-4.02025387D-08. 1 2 0.00098877 0.00000087 0.00000078 0.00000039 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 R39 R40 R41 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.41739 3.07109 3.07077 3.58347 3.58905 3.88757 3.33183 3.23638 3.24839 2.64518 2.84108 2.83843 2.79895 2.79854 2.65527 2.65622 2.65800 2.06830 2.66268 2.06786 2.68023 2.67622 2.06886 2.10375 2.08818 2.08356 2.08363 2.08828 2.10383 2.87974 2.09140 2.08856 2.88055 2.09207 2.08812 2.08931 2.08434 2.08381 2.08933 2.08455 2.08392 2.16280 1.83624 1.86109 1.83649 1.86263 1.89262 2.05040 2.08018 2.06284 1.70980 1.72669 1.76628 2.14646 2.06500 2.06363 1.93414 1.93483 2.01970 2.05451 2.07060 2.15794 2.04925 2.11012 2.12342 2.05987 2.10230 2.12019 2.06363 2.12197 2.09500 2.08524 2.08991 2.10801 2.09596 2.11623 2.07080 1.99068 1.87003 1.90106 1.89472 1.92084 1.88306 1.90065 1.87014 1.99080 1.88291 1.92154 1.89430 1.84823 1.89539 1.88454 1.95974 1.95914 1.91325 1.85266 1.89784 1.88325 1.95918 1.95495 1.91275 1.91064 1.93608 1.93260 1.89351 1.89270 1.89735 1.91133 1.93740 1.93297 1.89203 1.89197 1.89709 -0.85399 -3.12152 3.11976 0.85222 1.13195 -1.13559 0.35981 -2.76502 2.70299 -0.42184 -1.60967 1.54868 -0.75333 -3.00282 1.48722 -0.90856 1.32060 3.08004 -0.90690 -3.13907 1.39832 2.25986 -0.95890 3.06831 0.96019 -1.11317 2.94910 0.83782 -1.23556 -1.35677 2.82913 0.79646 0.86500 -1.23228 3.01823 -0.79710 -2.82944 1.35683 -3.01852 1.23232 -0.86460 3.13367 -0.03777 -0.02559 3.08616 3.13855 0.03990 0.01478 -3.08388 -3.13611 0.01332 0.03556 -3.09819 0.00850 -3.11202 3.10669 -0.01383 -0.05942 3.07432 -3.12508 0.00865 -3.08294 0.03813 -0.01987 3.10119 3.13002 -1.06412 1.04414 -1.08731 1.00174 3.10999 1.07760 -3.11654 -1.00828 3.11061 -1.08409 1.02498 -1.10130 0.98718 3.09625 1.05930 -3.13540 -1.02633 -0.00001 -0.00002 0.00000 -0.00004 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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0.00065 0.00061 0.00063 0.00008 0.00007 0.00008 -0.00028 -0.00023 0.00052 0.00054 0.00048 -0.00005 -0.00005 -0.00011 -0.00001 0.00000 0.00001 0.00018 0.00019 0.00020 0.00001 0.00005 0.00002 -0.00017 -0.00013 -0.00015 0.00000 -0.00008 0.00008 0.00000 0.00011 0.00007 0.00003 -0.00001 -0.00002 -0.00012 0.00007 -0.00004 -0.00010 -0.00003 -0.00006 0.00001 -0.00001 0.00009 -0.00005 0.00005 0.00003 -0.00004 0.00006 -0.00001 0.00033 0.00029 0.00030 0.00030 0.00025 0.00027 0.00029 0.00025 0.00026 0.00000 -0.00002 0.00000 0.00007 0.00005 0.00007 0.00006 0.00005 0.00007 0.00000 -0.00005 0.00000 -0.00022 0.00042 0.00025 -0.00001 0.00002 0.00004 0.00005 0.00009 0.00009 0.00004 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00005 0.00004 0.00004 -0.00002 -0.00006 -0.00005 -0.00005 -0.00005 0.00000 0.00011 0.00008 -0.00011 -0.00019 -0.00009 0.00009 0.00011 0.00001 0.00003 -0.00008 0.00005 -0.00002 0.00008 -0.00006 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00008 0.00001 0.00008 0.00006 0.00003 -0.00009 0.00007 0.00001 -0.00009 -0.00006 0.00001 0.00007 0.00000 -0.00005 0.00010 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00004 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00017 -0.00035 -0.00015 -0.00033 -0.00012 -0.00030 0.00039 0.00043 0.00033 0.00036 0.00034 0.00037 -0.00022 -0.00013 -0.00023 0.00101 0.00091 0.00103 0.00010 0.00012 0.00008 -0.00042 -0.00040 0.00123 0.00123 0.00124 -0.00006 -0.00008 -0.00007 -0.00032 -0.00034 -0.00028 -0.00007 -0.00010 -0.00003 0.00050 0.00053 0.00049 0.00026 0.00029 0.00026 0.00004 -0.00003 0.00000 -0.00007 0.00010 -0.00004 0.00014 0.00000 0.00005 -0.00011 0.00011 -0.00005 -0.00015 -0.00013 -0.00001 0.00001 -0.00005 0.00012 -0.00007 0.00010 0.00002 0.00000 0.00004 0.00002 0.00062 0.00057 0.00055 0.00057 0.00052 0.00049 0.00052 0.00047 0.00045 -0.00019 -0.00016 -0.00017 -0.00017 -0.00014 -0.00015 -0.00018 -0.00015 -0.00016 3.41739 3.07104 3.07077 3.58325 3.58947 3.88781 3.33182 3.23640 3.24843 2.64523 2.84117 2.83853 2.79898 2.79859 2.65526 2.65619 2.65801 2.06830 2.66272 2.06786 2.68025 2.67619 2.06886 2.10373 2.08818 2.08358 2.08365 2.08827 2.10382 2.87972 2.09139 2.08858 2.88052 2.09207 2.08812 2.08930 2.08435 2.08381 2.08932 2.08455 2.08393 2.16273 1.83630 1.86113 1.83653 1.86261 1.89256 2.05034 2.08014 2.06279 1.70980 1.72680 1.76636 2.14636 2.06481 2.06354 1.93424 1.93494 2.01971 2.05455 2.07052 2.15798 2.04923 2.11020 2.12335 2.05985 2.10232 2.12020 2.06363 2.12197 2.09501 2.08526 2.08991 2.10800 2.09596 2.11620 2.07084 1.99059 1.87004 1.90114 1.89478 1.92087 1.88297 1.90072 1.87015 1.99071 1.88285 1.92155 1.89437 1.84823 1.89534 1.88464 1.95976 1.95911 1.91322 1.85266 1.89785 1.88325 1.95919 1.95494 1.91275 1.91063 1.93602 1.93265 1.89351 1.89275 1.89734 1.91133 1.93739 1.93294 1.89206 1.89197 1.89710 -0.85416 -3.12187 3.11961 0.85189 1.13183 -1.13589 0.36021 -2.76459 2.70332 -0.42148 -1.60934 1.54905 -0.75355 -3.00294 1.48699 -0.90755 1.32151 3.08107 -0.90679 -3.13896 1.39840 2.25943 -0.95930 3.06954 0.96142 -1.11193 2.94904 0.83775 -1.23564 -1.35709 2.82879 0.79618 0.86493 -1.23238 3.01820 -0.79660 -2.82891 1.35733 -3.01827 1.23261 -0.86434 3.13370 -0.03780 -0.02559 3.08609 3.13865 0.03985 0.01492 -3.08388 -3.13607 0.01320 0.03568 -3.09824 0.00835 -3.11215 3.10668 -0.01382 -0.05946 3.07444 -3.12515 0.00875 -3.08292 0.03813 -0.01983 3.10121 3.13064 -1.06355 1.04469 -1.08674 1.00225 3.11049 1.07812 -3.11607 -1.00784 3.11043 -1.08425 1.02481 -1.10147 0.98704 3.09609 1.05912 -3.13556 -1.02650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.005993 0.000989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.680565e-08 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 R39 R40 R41 1 2 2 2 2 3 4 4 4 5 6 7 10 10 11 11 12 12 13 13 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 8 9 10 11 4 5 6 7 14 19 20 17 18 12 13 15 23 16 24 15 16 25 26 27 28 29 30 31 21 32 33 22 34 35 36 37 38 39 40 41 1.8084 1.6252 1.625 1.8963 1.8992 2.0572 1.7631 1.7126 1.719 1.3998 1.5034 1.502 1.4811 1.4809 1.4051 1.4056 1.4066 1.0945 1.409 1.0943 1.4183 1.4162 1.0948 1.1133 1.105 1.1026 1.1026 1.1051 1.1133 1.5239 1.1067 1.1052 1.5243 1.1071 1.105 1.1056 1.103 1.1027 1.1056 1.1031 1.1028 -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 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 8 8 9 9 10 3 3 3 5 5 6 4 4 4 2 2 17 2 2 12 11 11 15 11 11 16 5 5 15 1 1 12 13 13 14 10 10 10 26 26 27 10 10 10 29 29 30 6 6 6 21 21 32 7 7 7 22 22 34 19 19 19 36 36 37 20 20 20 39 39 40 2 2 2 2 2 2 4 4 4 4 4 4 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 10 11 10 11 11 5 6 7 6 7 7 14 19 20 17 18 18 12 13 13 15 23 23 16 24 24 15 16 16 12 14 14 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 21 32 33 32 33 33 22 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 123.9191 105.2089 106.6326 105.2228 106.7207 108.4391 117.4791 119.1858 118.1921 97.9645 98.9322 101.2001 122.9834 118.3158 118.2374 110.8183 110.8577 115.72 117.715 118.6368 123.6407 117.4136 120.9009 121.6627 118.022 120.453 121.4778 118.2374 121.5801 120.0345 119.4757 119.7429 120.7799 120.0899 121.251 118.6484 114.0573 107.1449 108.9228 108.5595 110.0558 107.8914 108.8993 107.1514 114.0646 107.8826 110.0964 108.5356 105.8959 108.598 107.9763 112.2849 112.2505 109.6213 106.1494 108.7383 107.9023 112.253 112.0105 109.5926 109.4719 110.9292 110.7301 108.4901 108.4438 108.7099 109.5112 111.0048 110.7512 108.4055 108.4016 108.6955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 11 11 8 8 9 9 10 10 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 2 2 2 18 18 18 2 2 2 17 17 17 2 2 13 13 2 2 12 12 11 11 23 23 11 11 24 24 5 5 16 16 5 5 15 15 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 6 6 6 7 7 7 14 14 19 19 19 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 17 18 17 18 17 18 12 13 12 13 12 13 14 14 14 19 19 19 20 20 20 15 16 21 32 33 22 34 35 26 27 28 26 27 28 29 30 31 29 30 31 15 23 15 23 16 24 16 24 1 14 1 14 14 25 14 25 1 12 1 12 13 25 13 25 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -48.93 -178.8502 178.7491 48.8288 64.8557 -65.0645 20.6158 -158.4241 154.8699 -24.1699 -92.2276 88.7326 -43.1625 -172.0488 85.2113 -52.0564 75.6648 176.4732 -51.9614 -179.8557 80.1177 129.4804 -54.9407 175.8012 55.0146 -63.7799 168.9712 48.0038 -70.7926 -77.7372 162.0973 45.6337 49.561 -70.6045 172.932 -45.6702 -162.1148 77.7408 -172.9487 70.6067 -49.5377 179.546 -2.1639 -1.4663 176.8239 179.8259 2.2859 0.8469 -176.6931 -179.6861 0.7629 2.0376 -177.5134 0.487 -178.3057 178.0004 -0.7923 -3.4043 176.1455 -179.0539 0.4959 -176.6395 2.1845 -1.1387 177.6852 179.337 -60.9694 59.8247 -62.2983 57.3954 178.1895 61.7418 -178.5645 -57.7704 178.225 -62.1137 58.7268 -63.1 56.5612 177.4018 60.6935 -179.6452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 368.68886099999986 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2.542391 6.848325 5.978798 0.000000 6.579084 11.146200 5.185822 4.282720 5.157824 2.670897 5.080054 11.649245 11.868881 11.743263 9.261660 8.580927 8.805758 6.516819 7.184340 7.450724 11.400174 11.599337 2.177076 5.285369 1.102983 6.597899 9.237202 9.607530 7.242200 10.398434 12.182577 11.609976 11.937222 12.382351 10.622304 2.537196 3.110216 5.579557 4.513447 1.792330 0.000000 5.736428 10.522496 5.714000 4.317786 4.580224 2.658097 5.053940 10.866067 11.244054 11.367064 8.650040 7.875318 8.303900 5.937345 6.475978 6.985408 11.070006 11.397966 2.174357 5.657769 1.102705 6.805514 8.466591 9.162734 6.893831 10.153471 11.952418 11.137834 11.680796 12.278212 10.519625 3.109757 2.535015 6.187068 5.020800 1.791582 1.792437 0.000000 9.008684 9.913336 5.638046 4.895157 6.027802 5.441674 3.393479 11.190178 9.672986 10.453550 8.409497 8.846025 7.109008 6.599576 8.014046 6.065528 10.952678 9.609061 6.886073 2.161417 7.424544 1.105624 9.929892 7.072588 5.011193 10.236894 11.675743 11.582904 9.367207 10.330925 8.742553 7.096850 7.505720 2.553210 2.532966 8.498750 7.031506 7.433746 0.000000 7.921732 8.194824 5.026772 4.252403 5.029645 5.251993 2.686286 9.512004 7.891557 8.785771 6.776124 7.354887 5.429325 5.289326 6.690161 4.516052 9.383792 7.964763 6.705961 2.178488 7.534134 1.103097 8.449053 5.311998 3.428587 8.750997 10.134868 10.005043 7.663989 8.737506 7.162924 6.942408 7.094773 2.533421 3.109133 8.586747 7.388020 7.522981 1.791475 0.000000 8.025176 9.122778 5.668124 4.346524 5.053185 4.784541 2.653741 10.266537 8.885843 9.957885 7.556681 7.919887 6.305073 5.658365 7.057035 5.199036 10.483920 9.318767 6.286080 2.175043 6.802992 1.102766 8.985355 6.361652 4.178031 9.819967 11.328211 10.973477 9.036033 10.178997 8.529169 6.747961 6.726118 3.110182 2.538414 7.902315 6.618362 6.589101 1.791163 1.792416 0.000000 0.3217390 0.1003881 0.0881792 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= 280 280 280 280 280 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 83951 LenC2= 13675 LenP2D= 39270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.48D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2494.44094707974 -2494.44587724845 -0.004930168717 -2495.03737347509 -0.591496226638 -2495.07004839007 -0.032674914977 -2495.23604510378 -0.165996713717 -2495.24325456789 -0.007209464107 -2495.24565149663 -0.002396928741 -2495.24604484436 -0.000393347729 -2495.24608037049 -0.000035526131 -2495.24608261902 -0.000002248526 -2495.24592842002 0.000154198999 -2495.24592944909 -0.000001029071 -2495.24592893266 0.000000516426 -2495.24592967956 -0.000000746893 -2495.24592969215 -0.000000012592 -2495.24592969313 -0.000000000984 -2495.24592969325 -0.000000000120 -2495.24592969340 -0.000000000146 -2495.24592969336 0.000000000042 -2495.24592969 19 2.489281458307e+03 -1.119364580471e+04 3.559040171510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36389258e+00 3.70050071e-01 -1.51904896e+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 34 35 36 37 38 39 40 41 17 16 16 15 8 8 8 8 8 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 1 1 1 1 1 1 1 0.017693063 -0.043863007 -0.001448420 0.066086228 -0.004957559 -0.087782515 -0.027425404 0.000278250 -0.083588836 0.004558922 -0.003385060 0.023763912 -0.005058098 -0.007647787 0.020760588 0.030441742 -0.010775438 0.009834125 0.001663455 0.027191167 0.017839822 -0.075506058 -0.153054387 0.064686861 -0.040340763 0.162569194 0.068048330 -0.005698515 0.001076505 -0.054550894 0.050262321 -0.005039117 0.003367810 -0.007287242 -0.012155749 -0.002553492 -0.004116812 0.017717188 -0.001977287 -0.010806951 -0.008975972 0.008384632 -0.016956761 0.035271751 0.001826251 -0.000148226 0.003271686 0.000938439 -0.012008255 -0.006636226 0.003356965 -0.009953848 0.009298651 0.003225041 0.011253761 -0.008824262 0.001397212 0.004420662 0.013117655 0.005707990 0.006938028 -0.005809592 0.003364853 0.002712185 0.008847936 0.003942835 -0.000091041 0.002186572 0.000726673 -0.000876720 -0.002469645 0.000563901 0.002042277 -0.001611167 -0.000120044 0.007220975 0.000250129 -0.000548736 -0.000214649 0.003269496 0.001567125 0.002296454 0.002742746 -0.000335246 0.001621016 -0.003029920 -0.000260340 -0.001074004 -0.003221382 0.001610127 0.006822734 -0.001886892 -0.000391801 -0.001826587 -0.001978040 0.001178418 0.001478158 0.000917264 -0.002574768 0.001895505 -0.001559864 0.000012966 -0.000968950 0.001209879 -0.002228070 0.000289448 -0.005777915 -0.001495165 0.001040058 0.001589087 -0.003767018 -0.002938323 -0.000172598 0.002170096 0.003542731 0.003881777 -0.002529972 -0.003656880 0.000479297 -0.002663877 0.002674367 -0.002334655 0.000541511 0.162569194 0.028609466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2495.34685937900 -2495.34686707721 -0.000007698214 -2495.34686604239 0.000001034818 -2495.34686717489 -0.000001132492 -2495.34686721333 -0.000000038439 -2495.34686721965 -0.000000006326 -2495.34686722130 -0.000000001653 -2495.34686722145 -0.000000000146 -2495.34686722145 -0.000000000004 -2495.34686722142 0.000000000038 -2495.34686722 10 2.486614527276e+03 -1.094191240817e+04 3.435390276171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 -100.725847 -88.301207 -88.083935 -76.534082 -18.830933 -18.818800 -18.816452 -18.770009 -18.769941 -14.046278 -10.012181 -9.997911 -9.977124 -9.972892 -9.971931 -9.955651 -9.951230 -9.947535 -9.936650 -9.936138 -9.909632 -9.905699 -9.204621 -7.892521 -7.684522 -7.030788 -7.016613 -7.015933 -6.502813 -5.912548 -5.910177 -5.909961 -5.710997 -5.697272 -5.696780 -4.719365 -4.718775 -4.718683 -1.010303 -0.979494 -0.971111 -0.951825 -0.887527 -0.850748 -0.838391 -0.793667 -0.738289 -0.720976 -0.704417 -0.703955 -0.686398 -0.666330 -0.653116 -0.612046 -0.592520 -0.583661 -0.577973 -0.556155 -0.541155 -0.507655 -0.486652 -0.486424 -0.470778 -0.461291 -0.446134 -0.439464 -0.434826 -0.431194 -0.427356 -0.419589 -0.419213 -0.403713 -0.396017 -0.394123 -0.387357 -0.382130 -0.372157 -0.371262 -0.364206 -0.361215 -0.360224 -0.350008 -0.348658 -0.343143 -0.339270 -0.320952 -0.317662 -0.311703 -0.308679 -0.287647 -0.277726 -0.276489 -0.265032 -0.260651 -0.250097 -0.245551 -0.243886 -0.242209 -0.233916 -0.232604 -0.212819 -0.106650 -0.094973 -0.082429 -0.078622 -0.049032 -0.037833 -0.029051 -0.020903 -0.002052 0.011743 0.015389 0.059346 0.064272 0.069220 0.072984 0.083834 0.088549 0.092711 0.093155 0.099549 0.103363 0.109245 0.125476 0.133029 0.141491 0.141914 0.150025 0.153640 0.156017 0.159140 0.162725 0.169005 0.171446 0.174244 0.174940 0.178310 0.180474 0.183765 0.197443 0.201295 0.216088 0.228069 0.242222 0.243326 0.252569 0.254387 0.259023 0.262030 0.264994 0.268624 0.273555 0.278565 0.283294 0.290397 0.300274 0.308290 0.310570 0.314123 0.322858 0.330305 0.336476 0.338112 0.343960 0.355149 0.367923 0.373547 0.376645 0.387588 0.391891 0.410498 0.421916 0.429282 0.437198 0.449704 0.457810 0.471473 0.485091 0.500440 0.508816 0.517333 0.528360 0.543657 0.547604 0.559555 0.568702 0.573085 0.581300 0.597531 0.598289 0.603030 0.609721 0.621870 0.638147 0.667190 0.670278 0.676025 0.689573 0.697692 0.709188 0.727159 0.745089 0.763106 0.779697 0.786033 0.796478 0.807787 0.817472 0.828621 0.850574 0.854189 0.866405 0.874703 0.883220 0.888650 0.901503 0.925644 0.935355 0.941921 0.949080 0.959589 0.964963 0.975065 0.989647 1.002290 1.025533 1.047923 1.055697 1.060899 1.062817 1.072017 1.075770 1.087567 1.088337 1.097847 1.104996 1.120637 1.124786 1.163052 1.189671 1.193326 1.230191 1.237761 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0.86945 0.91938 0.21533 0.12574 0.19657 0.50151 0.18725 0.50620 0.20759 0.50629 0.20696 0.50857 0.27755 0.50627 0.24197 0.50560 0.21716 0.50570 0.21828 0.50629 0.24168 0.50872 0.27722 0.51193 0.25854 0.51258 0.24481 0.51130 0.25831 0.51397 0.25033 0.50579 0.27875 0.50833 0.26036 0.50778 0.25244 0.50576 0.27766 0.50847 0.26335 0.50759 0.25121 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 37 38 39 40 41 Cl S S P O O O O O 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 H H H H H H H -0.006181 0.984921 -0.207529 0.866830 -0.480452 -0.467228 -0.477479 -0.531593 -0.531048 -0.233594 -0.112618 -0.212851 -0.211172 0.488439 -0.290572 -0.288694 -0.617475 -0.618669 -0.216333 -0.213377 -0.652696 -0.650560 0.311240 0.286213 0.286754 0.213878 0.251762 0.277247 0.276016 0.252032 0.214056 0.229534 0.242612 0.230387 0.235691 0.215464 0.231310 0.239781 0.216580 0.228180 0.241191 0.00000 2.62027879e+00 4.79271484e-01 -1.67819703e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6601 1.2182 -4.2656 8.0022 -171.1341 -146.8343 -167.6072 2.4268 21.2761 -0.0317 -9.2756 15.0242 -5.7487 2.4268 21.2761 -0.0317 277.4482 92.4432 35.3147 64.5874 9.2902 -105.4771 -35.7658 23.7992 0.1250 4.3946 -12344.0973 -2870.0714 -1321.2555 -2.9915 566.9041 69.6750 77.4429 239.7354 78.1102 -2190.9797 -2186.5121 -740.7381 19.7165 84.5162 4.5382 0 -2495.3468672 3.542E-9 1.822E-5 -6.896149,11.1701421,-4.2739931,1.8042818,15.8182689,-0.0236037 C01 [X(C12H19Cl1N1O5P1S2)] 2.6202788 0.4792715 -1.678197 @ -0.000003410 0.000011974 -0.000007987 -0.000075375 -0.000019766 -0.000042854 -0.000009784 -0.000000139 -0.000033649 0.000006085 0.000002018 0.000050290 0.000043564 -0.000004500 0.000001881 -0.000010861 0.000036306 0.000029068 -0.000017503 -0.000021472 0.000009688 0.000008326 0.000014441 -0.000013542 -0.000001725 -0.000002283 -0.000000608 0.000014487 -0.000009697 0.000063932 0.000054261 -0.000018621 0.000001434 -0.000003346 0.000014212 -0.000013321 -0.000018205 0.000002990 0.000009948 -0.000053599 0.000025980 -0.000008811 0.000013882 -0.000038659 0.000008079 0.000022452 -0.000016394 -0.000003461 0.000014735 -0.000025196 -0.000031258 0.000011388 0.000023812 -0.000031158 0.000022492 -0.000027729 -0.000028352 0.000013734 0.000038347 -0.000004289 -0.000006635 0.000001349 0.000009271 -0.000000279 -0.000002591 0.000008000 0.000004844 -0.000007781 -0.000005900 -0.000001259 -0.000002779 0.000000683 -0.000004353 0.000000564 0.000001196 -0.000001467 0.000007443 0.000000328 -0.000001143 -0.000002127 -0.000000035 -0.000001318 -0.000009163 -0.000010160 -0.000002539 0.000003131 -0.000001960 -0.000003766 -0.000000052 0.000005857 -0.000003240 -0.000007865 0.000004720 0.000001195 0.000006044 0.000002295 0.000000900 0.000001752 -0.000002588 0.000000107 0.000004441 0.000006658 -0.000004400 0.000002829 0.000008125 0.000003749 0.000005206 -0.000005930 0.000001201 0.000009821 0.000000685 0.000000996 0.000001456 0.000000779 -0.000004012 0.000003705 0.000008146 -0.000007030 -0.000000325 0.000006323 -0.000003148 -0.000000683 0.000008477 368.68886099999986 AuxInfo=1/0/N:21,22,17,18,19,20,13,16,12,11,15,14,1,10,8,9,6,7,5,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4OOOO1O1NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s2;s2;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s6;s7;s19;s20;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000207871 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H19ClNO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.68886099999986 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,16,12,11,15,14,1,10,8,9,6,7,5,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4OOOO1O1NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s2;s2;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s6;s7;s19;s20;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30118.inp" -scrdir="/scratch/" chk=000207871-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 000207871 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 35 32 32 31 16 16 16 16 16 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 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 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 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 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| 0.000209 0.000052 0.066765 0.026455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.623619e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2524.5607288194 290 652 290 101 101 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 41 41 41 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 0 0 0 0 0 368.68886099999986 AuxInfo=1/0/N:21,22,17,18,19,20,13,16,12,11,15,14,1,10,8,9,6,7,5,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4OOOO1O1NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s2;s2;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s6;s7;s19;s20;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.609626 0.000000 5.014772 7.335230 0.000000 4.387893 7.249592 2.057212 0.000000 2.997895 6.076316 3.269257 1.763129 0.000000 4.794709 8.636195 3.255970 1.712620 2.622685 0.000000 5.629963 7.542001 3.244732 1.718973 2.646629 2.651713 0.000000 5.519891 1.625151 8.260296 8.082179 6.703713 9.284053 8.556669 0.000000 6.825169 1.624983 8.028135 7.808275 6.733809 9.255424 7.745532 2.868620 0.000000 6.419852 1.896290 7.370535 7.800377 6.932836 9.302670 8.241523 2.802492 2.802622 0.000000 4.077349 1.899244 5.676881 5.393010 4.177426 6.742051 5.765922 2.831113 2.832589 3.079179 0.000000 2.784224 2.839665 5.474400 5.121408 3.714409 6.240936 5.839883 3.074719 4.073868 3.859504 1.405110 0.000000 4.640987 2.853372 5.100884 4.697797 3.737081 6.172746 4.732865 4.092597 3.112041 3.837429 1.405614 2.477571 0.000000 2.797655 4.678716 3.695261 2.784796 1.399770 3.978859 3.424174 5.370873 5.380532 5.575768 2.779487 2.455971 2.447825 0.000000 1.808404 4.147833 4.515166 3.909410 2.418592 4.882095 4.799081 4.464932 5.200445 5.068254 2.402622 1.406552 2.832639 1.418316 0.000000 4.118822 4.164124 4.071675 3.348249 2.457891 4.798299 3.385292 5.216345 4.498725 5.062510 2.412901 2.847017 1.409031 1.416193 2.455185 0.000000 5.890187 2.790362 7.126592 7.739529 6.886996 9.136587 8.476257 3.104876 4.102996 1.481139 3.490598 3.746699 4.467135 5.619243 4.871483 5.451888 0.000000 6.986652 2.790841 6.893493 7.492467 6.915300 9.113946 7.767130 4.103174 3.104938 1.480921 3.493612 4.505560 3.714299 5.629912 5.474689 4.863416 2.508127 0.000000 4.464311 9.084828 3.716415 2.763332 3.284117 1.503434 4.082386 9.531018 9.921875 9.669186 7.223741 6.462924 6.918918 4.552565 5.075551 5.643186 9.278955 9.633236 0.000000 7.023564 8.728653 3.694865 2.766616 4.086889 3.382395 1.502035 9.857831 8.817034 9.265937 7.033895 7.213366 5.901597 4.845442 6.217066 4.652285 9.537859 8.603701 4.808813 0.000000 5.652933 10.479871 5.086206 4.037196 4.562750 2.416106 5.024502 10.866480 11.277642 11.149903 8.608951 7.820382 8.280841 5.899635 6.418209 6.968260 10.764217 11.130570 1.523895 5.536138 0.000000 7.991529 8.943611 5.002731 4.036559 5.007541 4.707432 2.419364 10.172591 8.753018 9.580306 7.394817 7.802158 6.114105 5.548758 6.966541 5.027460 10.070244 8.829790 6.188810 1.524321 6.842276 0.000000 2.942293 2.945907 6.309918 6.044934 4.604083 7.045767 6.873110 2.603324 4.389067 3.884008 2.179872 1.094499 3.462060 3.456602 2.189180 3.940672 3.526435 4.833990 7.088222 8.258610 8.407138 8.884449 0.000000 5.734263 2.960672 5.739463 5.412769 4.640346 6.945168 5.171885 4.418792 2.659078 3.838860 2.175383 3.458553 1.094264 3.449138 3.926024 2.189291 4.773143 3.450716 7.812846 6.170353 9.154185 6.144512 4.349449 0.000000 4.962993 5.040437 3.973413 3.103336 2.684448 4.577298 2.635234 6.202722 5.115679 5.866393 3.419507 3.941053 2.187350 2.165833 3.437419 1.094792 6.355837 5.446817 5.660630 3.766342 6.899258 3.978457 5.034428 2.548421 0.000000 5.160572 3.196263 6.097457 6.817755 6.076734 8.195372 7.674861 3.654090 4.553291 2.185738 3.249343 3.311860 4.117149 4.900151 4.201472 4.869434 1.113256 2.774567 8.292675 8.715309 9.789142 9.365720 3.250980 4.587708 5.763137 0.000000 6.833203 3.738068 7.744342 8.563163 7.838034 9.980642 9.325240 4.008460 4.876381 2.092795 4.558309 4.829335 5.438422 6.609443 5.897579 6.413614 1.105018 2.821301 10.084376 10.302059 11.581333 10.845387 4.578194 5.647339 7.260951 1.800973 0.000000 5.670000 2.820917 7.689977 8.124728 7.080791 9.403970 8.923417 2.520504 4.294677 2.113912 3.634972 3.629697 4.840527 5.817062 4.850623 5.814066 1.102573 3.433234 9.449248 10.091002 10.889187 10.647428 3.103097 5.252292 6.805607 1.815730 1.784750 0.000000 7.475140 2.821555 7.324574 7.726097 7.127277 9.367312 7.763781 4.294578 2.520712 2.113452 3.639922 4.868178 3.616869 5.834621 5.832504 4.858511 3.433121 1.102611 10.027664 8.564812 11.491780 8.600951 5.291476 3.051559 5.318848 3.761794 3.809004 4.214699 0.000000 7.862454 3.738533 7.514928 8.324472 7.864721 9.958467 8.638365 4.876155 4.009152 2.092729 4.560847 5.480106 4.793633 6.619206 6.439529 5.884919 2.821398 1.105069 10.434206 9.379677 11.946567 9.618108 5.715858 4.499193 6.420961 3.187922 2.686822 3.809245 1.784722 0.000000 6.413284 3.197005 5.815849 6.528423 6.109895 8.169626 6.861509 4.554411 3.653623 2.185665 3.253020 4.171370 3.260310 4.912988 4.905351 4.181115 2.774483 1.113298 8.697709 7.652426 10.201270 7.978053 4.668487 3.143827 4.711821 2.575070 3.187628 3.761756 1.816244 1.800777 0.000000 4.749032 9.207779 3.221894 2.946536 3.747933 2.132242 4.433359 9.699963 10.110551 9.575854 7.396104 6.652813 7.117203 4.861441 5.332094 5.902195 9.089502 9.475345 1.106721 4.999425 2.196860 6.475285 7.255236 7.997109 5.941621 8.046450 9.804331 9.331199 9.955660 10.188164 8.491250 0.000000 3.480308 8.441313 4.029694 3.006120 2.902471 2.123078 4.411162 8.740385 9.369313 9.112350 6.613639 5.710891 6.487769 4.051878 4.327281 5.305228 8.673120 9.232005 1.105221 5.401955 2.195283 6.695745 6.239989 7.459679 5.516105 7.729447 9.519047 8.735978 9.650852 10.066410 8.367870 1.807715 0.000000 7.188352 8.703547 3.139860 2.898628 4.409652 3.754509 2.133097 9.894377 8.848120 9.013427 7.069825 7.283131 5.961283 5.036093 6.351399 4.802308 9.227537 8.249078 5.019709 1.107075 5.877285 2.197111 8.315294 6.203346 3.981260 8.366029 9.902360 9.867510 8.284826 8.929646 7.241225 4.966238 5.652543 0.000000 7.337512 9.618303 4.113359 3.065990 4.471150 3.088223 2.120727 10.659148 9.779016 10.194044 7.857457 7.890651 6.803012 5.458609 6.773643 5.484209 10.379710 9.594985 4.462901 1.104985 4.915696 2.192499 8.897405 7.154962 4.674329 9.513478 11.155151 10.884890 9.599353 10.375280 8.626470 4.708777 5.207275 1.807492 0.000000 5.840569 10.982657 5.714555 4.895421 5.285417 3.391309 6.038153 11.245422 11.896245 11.601359 9.153592 8.239645 8.966451 6.543266 6.863620 7.715169 11.089430 11.670730 2.160533 6.581778 1.105615 7.920804 8.709104 9.895030 7.756330 10.103930 11.873613 11.151757 12.107944 12.456173 10.755284 2.547300 2.542390 6.848325 5.978798 0.000000 6.579083 11.146200 5.185821 4.282720 5.157824 2.670897 5.080055 11.649245 11.868881 11.743263 9.261660 8.580927 8.805758 6.516820 7.184340 7.450724 11.400175 11.599337 2.177076 5.285368 1.102982 6.597900 9.237202 9.607530 7.242200 10.398434 12.182577 11.609976 11.937221 12.382350 10.622303 2.537196 3.110216 5.579557 4.513447 1.792329 0.000000 5.736428 10.522497 5.714000 4.317786 4.580224 2.658097 5.053941 10.866067 11.244054 11.367065 8.650040 7.875318 8.303900 5.937346 6.475978 6.985409 11.070007 11.397967 2.174358 5.657769 1.102706 6.805514 8.466591 9.162734 6.893831 10.153472 11.952418 11.137835 11.680797 12.278212 10.519625 3.109758 2.535015 6.187068 5.020801 1.791582 1.792437 0.000000 9.008684 9.913336 5.638046 4.895157 6.027802 5.441674 3.393479 11.190178 9.672986 10.453550 8.409496 8.846024 7.109007 6.599576 8.014046 6.065527 10.952678 9.609061 6.886074 2.161417 7.424543 1.105623 9.929893 7.072588 5.011193 10.236894 11.675743 11.582904 9.367206 10.330925 8.742552 7.096850 7.505720 2.553210 2.532965 8.498749 7.031507 7.433746 0.000000 7.921731 8.194823 5.026772 4.252403 5.029644 5.251992 2.686285 9.512003 7.891556 8.785771 6.776123 7.354887 5.429324 5.289326 6.690160 4.516051 9.383792 7.964762 6.705961 2.178488 7.534134 1.103097 8.449053 5.311997 3.428586 8.750997 10.134868 10.005043 7.663988 8.737505 7.162923 6.942408 7.094773 2.533421 3.109132 8.586747 7.388020 7.522981 1.791476 0.000000 8.025175 9.122778 5.668124 4.346524 5.053185 4.784541 2.653741 10.266537 8.885843 9.957885 7.556681 7.919887 6.305072 5.658365 7.057035 5.199035 10.483920 9.318767 6.286080 2.175043 6.802991 1.102765 8.985355 6.361652 4.178031 9.819967 11.328212 10.973477 9.036032 10.178997 8.529169 6.747961 6.726118 3.110182 2.538413 7.902314 6.618362 6.589101 1.791164 1.792416 0.000000 C12H19ClNO5PS2 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 0 0 0 0 0 368.68886099999986 AuxInfo=1/0/N:21,22,17,18,19,20,13,16,12,11,15,14,1,10,8,9,6,7,5,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4OOOO1O1NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s2;s2;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s6;s7;s19;s20;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3217390 0.1003881 0.0881792 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= 17391 NPrTT= 83951 LenC2= 13675 LenP2D= 39270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.48D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2494.48101295341 -2493.34421701410 1.136795939313 -2492.36542910673 0.978787907372 -2494.92832344423 -2.562894337500 -2495.28066104709 -0.352337602865 -2495.28352775877 -0.002866711677 -2495.33888782624 -0.055360067474 -2495.34442476383 -0.005536937582 -2495.34601733992 -0.001592576096 -2495.34643345094 -0.000416111020 -2495.34665749883 -0.000224047887 -2495.34671562315 -0.000058124324 -2495.34671932528 -0.000003702131 -2495.34683543679 -0.000116111503 -2495.34683498704 0.000000449749 -2495.34683568715 -0.000000700116 -2495.34683643729 -0.000000750133 -2495.34683651600 -0.000000078714 -2495.34683652281 -0.000000006809 -2495.34683652381 -0.000000001003 -2495.34683652395 -0.000000000136 -2495.34683652403 -0.000000000080 -2495.34683652404 -0.000000000015 -2495.34683652 23 2.486614671553e+03 -1.094191278951e+04 3.435390552617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563367. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.90D+02 5.56D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 3.01D+02 4.36D+00. 123 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 2.34D+00 1.66D-01. 123 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.03D-03 4.28D-03. 92 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 3.58D-07 4.42D-05. 13 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.21D-11 6.33D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.59D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 600 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.437 13.266 240.811 10.099 -1.692 190.387 470.952 20.964 500.101 29.926 -4.072 426.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4126.300S 2017-11-13T03:34:23.000+01:00 -100.72583 -88.30119 -88.08395 -76.53409 -18.83093 -18.81880 -18.81646 -18.77000 -18.76993 -14.04628 -10.01217 -9.99791 -9.97712 -9.97290 -9.97192 -9.95564 -9.95123 -9.94753 -9.93666 -9.93614 -9.90963 -9.90570 -9.20461 -7.89251 -7.68454 -7.03078 -7.01660 -7.01592 -6.50282 -5.91253 -5.91016 -5.90995 -5.71101 -5.69729 -5.69680 -4.71937 -4.71878 -4.71869 -1.01030 -0.97949 -0.97111 -0.95182 -0.88752 -0.85075 -0.83839 -0.79366 -0.73829 -0.72097 -0.70441 -0.70395 -0.68640 -0.66633 -0.65311 -0.61204 -0.59252 -0.58366 -0.57797 -0.55615 -0.54115 -0.50766 -0.48665 -0.48642 -0.47077 -0.46129 -0.44613 -0.43946 -0.43482 -0.43119 -0.42736 -0.41959 -0.41921 -0.40371 -0.39601 -0.39412 -0.38736 -0.38213 -0.37216 -0.37126 -0.36420 -0.36122 -0.36022 -0.35001 -0.34866 -0.34314 -0.33927 -0.32095 -0.31765 -0.31170 -0.30868 -0.28764 -0.27773 -0.27649 -0.26503 -0.26065 -0.25009 -0.24554 -0.24388 -0.24221 -0.23393 -0.23260 -0.21282 -0.10665 -0.09497 -0.08243 -0.07862 -0.04906 -0.03784 -0.02906 -0.02091 -0.00205 0.01176 0.01540 0.05934 0.06428 0.06922 0.07296 0.08383 0.08855 0.09271 0.09315 0.09955 0.10336 0.10925 0.12548 0.13303 0.14149 0.14191 0.15003 0.15364 0.15601 0.15913 0.16272 0.16900 0.17145 0.17425 0.17494 0.17831 0.18047 0.18377 0.19744 0.20129 0.21609 0.22808 0.24221 0.24331 0.25256 0.25439 0.25902 0.26203 0.26499 0.26862 0.27354 0.27859 0.28331 0.29040 0.30027 0.30828 0.31057 0.31414 0.32287 0.33031 0.33648 0.33811 0.34395 0.35518 0.36792 0.37355 0.37662 0.38760 0.39190 0.41048 0.42191 0.42928 0.43723 0.44972 0.45783 0.47145 0.48509 0.50043 0.50878 0.51732 0.52835 0.54365 0.54763 0.55956 0.56870 0.57309 0.58128 0.59752 0.59830 0.60303 0.60973 0.62184 0.63818 0.66720 0.67028 0.67605 0.68958 0.69770 0.70920 0.72716 0.74508 0.76311 0.77971 0.78603 0.79648 0.80779 0.81748 0.82863 0.85058 0.85421 0.86642 0.87471 0.88322 0.88867 0.90151 0.92566 0.93537 0.94193 0.94909 0.95959 0.96499 0.97508 0.98966 1.00229 1.02556 1.04793 1.05570 1.06090 1.06281 1.07202 1.07577 1.08757 1.08834 1.09786 1.10500 1.12064 1.12479 1.16305 1.18967 1.19333 1.23019 1.23776 1.25494 1.32381 1.35092 1.40925 1.45523 1.51747 1.53693 1.60630 1.75520 4.55669 4.68523 4.72905 5.06759 5.09663 5.11383 5.12129 5.14000 5.18303 5.85836 5.89093 5.90008 6.23790 7.26657 7.38108 8.81310 22.22793 22.46130 22.46907 22.49432 22.49863 22.54851 22.56430 22.59763 22.60086 22.60380 22.67167 22.74465 31.44462 41.41338 41.43840 41.44230 41.46418 41.53883 166.60462 191.45468 191.62384 217.71674 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 37 38 39 40 41 Cl S S P O O O O O 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 H H H H H H H -0.006220 0.985179 -0.207394 0.866589 -0.480378 -0.467192 -0.477407 -0.531657 -0.531084 -0.233666 -0.112554 -0.212893 -0.211233 0.488316 -0.290548 -0.288538 -0.617447 -0.618773 -0.216425 -0.213415 -0.652682 -0.650581 0.311231 0.286216 0.286717 0.213874 0.251769 0.277223 0.276031 0.252057 0.214079 0.229552 0.242636 0.230396 0.235703 0.215463 0.231311 0.239776 0.216587 0.228187 0.241195 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 Cl S S P O O O O O N C C C C C C C C C C C C -0.006220 0.985179 -0.207394 0.866589 -0.480378 -0.467192 -0.477407 -0.531657 -0.531084 -0.233666 -0.112554 0.098338 0.074984 0.488316 -0.290548 -0.001821 0.125419 0.123394 0.255763 0.252685 0.033867 0.035388 0.00000 -2.64497290e+00 6.41415662e-01 1.58310399e+00 3.03437013e+02 1.32664647e+01 2.40810712e+02 1.00994727e+01 -1.69193183e+00 1.90387286e+02 -8.9472 -8.0045 -2.0266 0.0014 0.0017 0.0018 4.9963 18.9786 22.4275 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.0078 18.4318 22.3360 25.9451 30.6798 35.8396 52.0671 54.0725 64.7918 68.6316 90.0093 104.2442 107.9650 121.1297 157.8588 163.3910 196.7347 204.7539 212.2382 218.0975 223.1091 228.3420 241.6887 246.3307 248.0642 260.4188 276.9317 281.1716 295.9174 320.6991 329.1052 359.2745 375.7571 399.7985 406.4490 425.5217 437.4755 447.2572 475.1952 484.0628 517.8601 564.9028 595.3558 641.2662 700.0786 710.4457 716.4421 722.1656 808.2974 809.2273 814.0843 835.1609 841.2144 855.5742 868.6016 876.1436 889.9231 956.4414 967.0464 1010.4307 1015.3524 1016.5157 1030.4119 1054.8990 1080.5119 1104.7965 1106.2942 1109.5860 1133.5927 1134.0632 1136.6484 1171.6671 1207.9970 1212.3239 1244.2822 1254.5287 1258.0771 1355.3113 1357.6117 1368.2292 1381.3034 1395.9215 1396.4542 1405.5694 1418.1187 1447.8040 1455.0041 1458.2524 1458.6818 1464.1621 1470.0677 1476.5159 1477.7350 1478.8538 1487.0217 1487.3811 1573.5184 1578.9931 2921.2418 2923.8628 2993.7362 2995.5105 2998.1359 2999.0867 3042.6293 3044.0604 3063.0946 3065.1612 3094.0803 3094.7957 3097.9896 3099.5487 3112.9301 3113.8400 3154.1678 3161.6995 3171.1308 4.2115 4.5706 4.0577 4.0994 6.0767 3.1131 3.0218 2.9325 2.7358 2.9203 5.1143 6.6283 6.5566 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