Gaussian 09 GINC-KIMIK2068 CBGUSER 000184053 EM64L-G09RevD.01 14-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 352.70320319999973 0 1 AuxInfo=1/0/N:24,23,21,20,19,17,18,16,15,13,14,12,11,9,8,10,22,1,3,7,6,4,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.2,21.1/rA:37ClSFOOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s4s7s8;s4;s7s11;s1s9;s3s9;s11;s12;s13;s14;s17s18;s15;s16s20;s2s5s6;s2;s23;s8;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21327.inp" -scrdir="/scratch/" chk=000184053.chk nprocshared=4 mem=3GB #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 000184053 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 35 32 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 6 7 7 8 8 8 9 9 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 23 23 23 24 24 24 13 22 23 14 10 11 8 22 22 10 12 9 10 25 13 14 12 15 16 17 18 20 26 21 27 19 28 19 29 30 21 31 32 24 33 34 35 36 37 1.7208 1.7751 1.8266 1.3278 1.4393 1.3915 1.462 1.3703 1.1987 1.3138 1.42 1.5032 1.4988 1.1286 1.4051 1.4023 1.4317 1.3924 1.3995 1.3933 1.4007 1.3943 1.086 1.3932 1.0889 1.4016 1.0902 1.3958 1.0903 1.0916 1.4129 1.091 1.09 1.5101 1.1089 1.1097 1.0984 1.1021 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 10 8 10 5 5 5 9 9 10 8 8 13 4 4 7 4 4 12 7 7 11 1 1 9 3 3 9 11 11 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 21 16 16 20 2 2 5 2 2 2 24 24 33 23 23 23 35 35 36 2 4 5 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 11 22 12 9 10 25 10 25 25 13 14 14 7 8 8 12 15 15 11 16 16 9 17 17 9 18 18 20 26 26 21 27 27 19 28 28 19 29 29 18 30 30 21 31 31 20 32 32 5 6 6 24 33 34 33 34 34 35 36 37 36 37 37 100.8338 103.7386 117.7058 105.9815 107.3928 106.5505 109.4511 111.5767 111.4174 110.2734 119.8169 123.4624 116.7202 113.922 112.0373 134.0364 108.3365 128.3227 123.3408 108.0204 132.221 119.7586 118.0216 119.6922 122.2854 118.7522 118.5738 122.6711 115.6058 121.7192 122.6749 117.1952 120.547 122.2578 119.0764 120.3977 120.5253 118.5515 120.6696 120.7778 120.6927 119.5418 119.7654 122.0694 119.1993 118.7313 122.0301 119.3404 118.6295 104.2761 130.1866 125.5365 110.7529 110.026 105.2298 111.3382 112.0294 107.2368 112.7 111.727 111.168 107.2721 107.0497 106.5901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 23 23 22 22 22 11 11 10 10 22 22 22 8 8 12 12 10 10 5 5 10 10 25 25 5 5 9 9 25 25 8 8 14 14 8 8 13 13 4 4 15 15 4 4 12 12 7 7 11 11 1 1 9 9 3 3 9 9 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 15 15 31 31 2 2 2 33 33 33 34 34 34 2 2 2 2 2 4 4 4 4 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 23 23 23 10 10 11 11 8 8 8 22 22 10 10 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 5 6 24 33 34 7 8 12 15 9 10 25 2 6 4 8 11 16 13 14 13 14 13 14 4 7 4 7 4 7 1 17 1 17 3 18 3 18 7 16 7 16 20 26 20 26 21 27 21 27 19 28 19 28 19 29 19 29 21 31 21 31 20 32 20 32 18 30 18 30 17 30 17 30 16 32 16 32 35 36 37 35 36 37 35 36 37 -179.7289 -0.0506 -72.2947 51.2283 166.4487 -0.2761 -179.6248 0.0765 179.9703 -128.7156 111.6075 -7.6217 -178.6884 1.6136 0.351 179.5112 -0.2842 179.828 179.5177 -0.7321 -64.0668 115.6834 59.6692 -120.5807 -124.572 56.2562 118.5008 -60.671 -5.8795 174.9486 0.6804 -179.6564 -179.0862 0.577 0.2799 179.6546 -179.9628 -0.5881 0.1209 -179.9749 -179.7794 0.1248 -179.9853 0.0966 -0.1059 179.976 179.8085 -0.2095 -0.0686 179.9135 179.3276 -0.3696 -0.3301 179.9727 179.7249 -0.6577 0.3491 179.9665 0.0394 -179.9413 179.9567 -0.024 0.0059 179.993 -179.9758 0.0113 0.0648 -179.8164 179.7616 -0.1196 -0.0727 179.8083 -179.6897 0.1913 0.009 -179.9782 179.9898 0.0026 -54.2268 66.6468 -174.4122 -176.9912 -56.1176 62.8233 62.9259 -176.2005 -57.2595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 200 222 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 37 37 37 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= 15931 NPrTT= 80741 LenC2= 13253 LenP2D= 40405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.46D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00268 0.00489 0.00617 0.00987 0.01357 0.01556 0.01595 0.01822 0.01917 0.02008 0.02023 0.02059 0.02063 0.02073 0.02097 0.02106 0.02114 0.02127 0.02136 0.02147 0.02167 0.02176 0.02285 0.03120 0.03467 0.04207 0.04841 0.05249 0.05406 0.05703 0.05869 0.06613 0.08667 0.08935 0.11425 0.13709 0.14775 0.15347 0.15874 0.15898 0.15987 0.15999 0.16000 0.16001 0.16020 0.16128 0.16738 0.17141 0.18723 0.20937 0.21403 0.22002 0.22486 0.22746 0.23557 0.24088 0.24403 0.24579 0.24862 0.25062 0.25100 0.25252 0.26574 0.27198 0.28250 0.29099 0.30121 0.30554 0.31251 0.32077 0.32621 0.32752 0.33059 0.33676 0.33842 0.33906 0.34622 0.34695 0.34765 0.34769 0.34808 0.34936 0.35141 0.35296 0.35403 0.38804 0.40286 0.41496 0.42366 0.42551 0.42658 0.44467 0.44658 0.45543 0.45625 0.46171 0.46326 0.46811 0.47915 0.53266 0.55554 0.59628 0.64158 1.00639 RFO step: Lambda=-4.58440469D-09. 1 2 0.00042244 0.00000009 0.00000005 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.44902 3.45744 3.59843 2.64437 2.70835 2.67013 2.85983 2.64081 2.35748 2.49557 2.68754 2.85948 2.82719 2.09143 2.67568 2.67745 2.69211 2.64503 2.66442 2.66144 2.64975 2.67457 2.06511 2.66878 2.06619 2.66838 2.06503 2.66730 2.06553 2.06787 2.69297 2.06947 2.06921 2.89672 2.08203 2.08453 2.08577 2.08434 2.09169 1.70248 1.80400 2.01410 1.83365 1.91963 1.86416 1.86466 1.98113 1.91861 1.91144 2.14288 2.12314 2.01713 2.00278 2.01553 2.26386 1.87978 2.24252 2.16088 1.90448 2.28313 2.09557 2.09243 2.04549 2.14515 2.06970 2.05406 2.15938 2.01653 2.13462 2.13203 2.04563 2.10916 2.12839 2.07569 2.09507 2.11242 2.06664 2.08697 2.12958 2.10232 2.08791 2.09295 2.12523 2.07767 2.08029 2.12252 2.08427 2.07639 1.87898 2.21080 2.19340 1.96462 1.85506 1.81069 1.95085 1.96528 1.90917 1.94625 1.93226 1.91566 1.89663 1.88782 1.88357 3.08967 -0.05490 -1.40302 0.73813 2.75065 -0.01228 -3.11030 0.01101 -3.13080 -1.80107 2.32501 0.28066 3.11338 -0.02527 0.00797 3.09844 -0.00034 3.13666 2.21322 -0.92004 -1.98275 1.16718 0.16475 -2.96851 -1.11825 2.07477 3.04637 -0.04379 0.89493 -2.19523 0.03428 -3.12388 -3.11518 0.00985 -0.00922 3.12174 3.14014 -0.01208 -0.00715 3.13845 3.13465 -0.00294 -3.13809 0.00346 0.00325 -3.13839 -3.13560 0.00272 0.00099 3.13930 3.12320 -0.01514 -0.00224 -3.14058 3.13752 -0.00716 0.00647 -3.13821 -0.00182 3.14042 3.13981 -0.00113 0.00033 3.14038 -3.13794 0.00211 -0.00401 3.14033 3.13430 -0.00455 0.00200 3.14084 -3.13642 0.00242 0.00012 -3.13994 3.14106 0.00100 -1.01332 1.10065 -3.10498 -3.09969 -0.98572 1.09184 1.02613 3.14010 -1.06553 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00004 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 0.00000 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 0.00001 -0.00001 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 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 0.00000 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 0.00000 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 0.00000 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0.00001 -0.00006 -0.00003 -0.00001 -0.00016 -0.00014 -0.00013 -0.00012 -0.00014 -0.00012 0.00014 0.00021 0.00017 0.00024 0.00015 0.00022 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00008 -0.00007 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00005 0.00002 -0.00001 -0.00002 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00008 0.00000 0.00004 -0.00002 0.00007 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-0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00019 -0.00018 0.00035 0.00033 0.00036 0.00002 0.00011 -0.00004 0.00000 -0.00026 -0.00026 -0.00027 -0.00002 -0.00003 0.00001 -0.00010 -0.00003 0.00000 -0.00017 -0.00013 -0.00015 -0.00011 -0.00022 -0.00018 0.00023 0.00034 0.00022 0.00033 0.00030 0.00041 0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00006 0.00006 -0.00003 0.00005 0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00005 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00024 -0.00026 -0.00027 -0.00023 -0.00025 -0.00026 -0.00026 -0.00027 -0.00028 3.44901 3.45742 3.59844 2.64438 2.70835 2.67013 2.85977 2.64085 2.35748 2.49557 2.68754 2.85952 2.82722 2.09143 2.67567 2.67744 2.69211 2.64503 2.66442 2.66145 2.64975 2.67457 2.06511 2.66878 2.06619 2.66838 2.06503 2.66731 2.06554 2.06787 2.69297 2.06947 2.06921 2.89672 2.08202 2.08453 2.08578 2.08434 2.09168 1.70248 1.80400 2.01421 1.83365 1.91962 1.86418 1.86472 1.98112 1.91857 1.91141 2.14291 2.12311 2.01713 2.00278 2.01555 2.26384 1.87978 2.24252 2.16088 1.90448 2.28312 2.09557 2.09243 2.04549 2.14515 2.06968 2.05407 2.15939 2.01653 2.13462 2.13203 2.04563 2.10916 2.12840 2.07569 2.09507 2.11242 2.06663 2.08697 2.12958 2.10232 2.08791 2.09295 2.12523 2.07767 2.08029 2.12252 2.08428 2.07639 1.87897 2.21081 2.19340 1.96455 1.85509 1.81071 1.95086 1.96529 1.90918 1.94623 1.93223 1.91569 1.89665 1.88783 1.88355 3.08948 -0.05509 -1.40267 0.73846 2.75101 -0.01225 -3.11019 0.01097 -3.13080 -1.80133 2.32475 0.28040 3.11336 -0.02530 0.00798 3.09834 -0.00038 3.13666 2.21305 -0.92018 -1.98290 1.16707 0.16453 -2.96869 -1.11802 2.07511 3.04659 -0.04346 0.89523 -2.19482 0.03431 -3.12385 -3.11519 0.00985 -0.00919 3.12168 3.14020 -0.01211 -0.00711 3.13847 3.13466 -0.00295 -3.13814 0.00343 0.00324 -3.13837 -3.13560 0.00270 0.00101 3.13931 3.12324 -0.01512 -0.00221 -3.14057 3.13747 -0.00722 0.00651 -3.13818 -0.00181 3.14043 3.13980 -0.00114 0.00031 3.14037 -3.13795 0.00211 -0.00403 3.14033 3.13429 -0.00454 0.00200 3.14082 -3.13642 0.00239 0.00012 -3.13995 3.14106 0.00099 -1.01357 1.10039 -3.10525 -3.09992 -0.98596 1.09158 1.02587 3.13983 -1.06581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.001796 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.644901e-09 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 1 2 2 3 4 4 5 5 6 7 7 8 8 8 9 9 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 23 23 23 24 24 24 13 22 23 14 10 11 8 22 22 10 12 9 10 25 13 14 12 15 16 17 18 20 26 21 27 19 28 19 29 30 21 31 32 24 33 34 35 36 37 1.8251 1.8296 1.9042 1.3993 1.4332 1.413 1.5134 1.3975 1.2475 1.3206 1.4222 1.5132 1.4961 1.1067 1.4159 1.4168 1.4246 1.3997 1.41 1.4084 1.4022 1.4153 1.0928 1.4123 1.0934 1.412 1.0928 1.4115 1.093 1.0943 1.4251 1.0951 1.095 1.5329 1.1018 1.1031 1.1037 1.103 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 10 8 10 5 5 5 9 9 10 8 8 13 4 4 7 4 4 12 7 7 11 1 1 9 3 3 9 11 11 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 21 16 16 20 2 2 5 2 2 2 24 24 33 23 23 23 35 35 36 2 4 5 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 11 22 12 9 10 25 10 25 25 13 14 14 7 8 8 12 15 15 11 16 16 9 17 17 9 18 18 20 26 26 21 27 27 19 28 28 19 29 29 18 30 30 21 31 31 20 32 32 5 6 6 24 33 34 33 34 34 35 36 37 36 37 37 97.5452 103.3614 115.3992 105.0606 109.9864 106.8083 106.8373 113.5102 109.9283 109.5172 122.7782 121.647 115.5733 114.751 115.4816 129.7094 107.7035 128.4869 123.8095 109.1187 130.8134 120.0673 119.8873 117.198 122.9082 118.5851 117.6889 123.7233 115.5389 122.3045 122.1566 117.2059 120.8458 121.948 118.9281 120.0389 121.0328 118.4095 119.5744 122.0159 120.4541 119.6283 119.9174 121.7665 119.0417 119.1918 121.6116 119.4202 118.9682 107.6574 126.6698 125.6726 112.5642 106.2872 103.7448 111.7756 112.6025 109.3876 111.5117 110.7105 109.7591 108.6691 108.1641 107.9204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 23 23 22 22 22 11 11 10 10 22 22 22 8 8 12 12 10 10 5 5 10 10 25 25 5 5 9 9 25 25 8 8 14 14 8 8 13 13 4 4 15 15 4 4 12 12 7 7 11 11 1 1 9 9 3 3 9 9 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 15 15 31 31 2 2 2 33 33 33 34 34 2 2 2 2 2 4 4 4 4 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 22 22 23 23 23 10 10 11 11 8 8 8 22 22 10 10 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 5 6 24 33 34 7 8 12 15 9 10 25 2 6 4 8 11 16 13 14 13 14 13 14 4 7 4 7 4 7 1 17 1 17 3 18 3 18 7 16 7 16 20 26 20 26 21 27 21 27 19 28 19 28 19 29 19 29 21 31 21 31 20 32 20 32 18 30 18 30 17 30 17 30 16 32 16 32 35 36 37 35 36 37 35 36 177.0249 -3.1457 -80.3871 42.2916 157.6005 -0.7033 -178.2073 0.631 -179.3816 -103.194 133.2132 16.0808 178.3836 -1.4479 0.4569 177.5276 -0.0196 179.7176 126.8079 -52.7146 -113.603 66.8746 9.4395 -170.083 -64.0711 118.8758 174.544 -2.5091 51.276 -125.7771 1.9642 -178.9851 -178.4865 0.5643 -0.5282 178.8626 179.9169 -0.6923 -0.4099 179.8199 179.602 -0.1682 -179.7995 0.198 0.186 -179.8165 -179.6565 0.1556 0.0565 179.8686 178.9463 -0.8672 -0.1284 -179.9419 179.7667 -0.4104 0.3708 -179.8062 -0.1044 179.9328 179.8981 -0.0647 0.0189 179.9307 -179.791 0.1209 -0.2297 179.9278 179.5819 -0.2606 0.1148 179.9569 -179.7036 0.1385 0.0067 -179.9056 179.9693 0.0571 -58.0592 63.0625 -177.9024 -177.599 -56.4773 62.5578 58.7928 179.9146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.70320319999973 AuxInfo=1/0/N:24,23,21,20,19,17,18,16,15,13,14,12,11,9,8,10,22,1,3,7,6,4,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.2,21.1/rA:37ClSFOOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s4s7s8;s4;s7s11;s1s9;s3s9;s11;s12;s13;s14;s17s18;s15;s16s20;s2s5s6;s2;s23;s8;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.856799 0.000000 5.034046 3.556888 0.000000 2.938344 5.517104 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74382 1.22403 0.97476 1.00898 1.09039 0.93212 1.79725 1.79690 1.79478 0.22691 0.22733 0.22770 0.86252 0.85420 0.82486 0.78885 0.81026 0.78802 0.74107 1.22731 0.97802 1.00725 1.09159 0.82529 1.80729 1.79179 1.79731 0.20916 0.21127 0.21072 0.81703 0.62305 0.69006 0.81855 0.32968 0.53920 1.13093 0.86132 1.02670 0.90694 1.39862 1.20653 1.34224 0.45016 0.36109 0.44667 1.13243 0.85915 0.96024 0.90734 1.11318 1.11571 1.18357 0.30777 0.31432 0.34466 1.13237 0.85923 0.95033 0.90009 1.24429 0.99703 1.19818 0.41625 0.18313 0.36673 1.13245 0.85921 0.97436 0.82705 1.08858 1.24632 1.07977 0.37460 0.39742 0.18898 1.15979 0.83024 0.89148 0.75632 0.92365 0.89677 1.09604 0.13992 0.09094 0.18499 1.17432 0.81394 0.73180 0.72921 0.89792 0.75496 0.94342 0.04068 0.03334 0.15188 1.17424 0.81392 0.74779 0.34643 0.88546 0.88897 0.86690 -0.04086 -0.05710 0.05299 1.17451 0.81382 0.78971 0.33490 0.83605 0.87036 0.79422 0.06001 0.02162 0.11762 1.17436 0.81386 0.77344 0.29693 0.84981 0.82455 0.89642 0.04898 0.04276 0.04977 1.17432 0.81396 0.76269 0.37925 0.84254 0.85520 0.91173 0.08369 0.07706 0.06966 1.17433 0.81379 0.74489 0.68733 0.91175 0.87055 0.82570 0.06041 0.09593 0.14137 1.17440 0.81382 0.78218 0.28215 0.93409 0.76029 0.84019 -0.03615 0.09473 0.11378 1.17431 0.81411 0.74904 0.54547 0.84452 0.84852 0.95588 0.14415 0.12866 0.16646 1.17435 0.81405 0.75237 0.55259 0.83972 0.84019 0.95252 0.11971 0.11690 0.18607 1.17432 0.81407 0.75018 0.51353 0.89060 0.89978 0.84906 0.01799 0.17778 0.16471 1.17430 0.81411 0.75012 0.53410 0.89774 0.89197 0.85956 0.10242 0.14262 0.21917 1.17439 0.81413 0.75698 0.51817 0.93101 0.86506 0.82068 0.14292 0.04010 0.11255 1.17439 0.81413 0.75638 0.51560 0.84999 0.85090 0.91426 0.19113 0.17200 -0.03145 1.17438 0.81414 0.75482 0.51396 0.84788 0.85644 0.91831 0.15570 0.17598 0.01087 1.17447 0.81409 0.80833 0.32146 0.78482 0.85543 0.88668 0.16641 0.11837 0.09889 1.17428 0.81427 0.72075 0.75983 0.90001 0.85747 0.91304 0.14265 0.16623 0.19416 1.17421 0.81441 0.72545 0.65778 0.86050 0.93355 0.93155 0.09790 0.24005 0.21229 0.48927 0.19793 0.51423 0.22490 0.51399 0.22385 0.51304 0.22955 0.51055 0.22719 0.51576 0.24469 0.51706 0.24761 0.51741 0.24713 0.50489 0.21931 0.50665 0.23451 0.51050 0.25704 0.50848 0.22751 0.51192 0.26726 -0.3233 1.0425 0.5862 1.2389 -126.8676 -131.5051 -155.6047 1.3953 1.3650 -0.9829 11.1249 6.4873 -17.6122 1.3953 1.3650 -0.9829 -94.3758 6.4077 -6.0694 64.0667 73.5962 -13.8807 0.5167 54.9788 0.2178 -5.5744 -4579.5250 -6033.8060 -1081.0278 -133.8652 176.8855 -231.6528 -72.5984 41.8256 -45.2741 -1690.6331 -986.1083 -1296.7236 11.5657 -21.4715 11.7164 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 0 352.70320319999973 AuxInfo=1/0/N:24,23,21,20,19,17,18,16,15,13,14,12,11,9,8,10,22,1,3,7,6,4,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.2,21.1/rA:37ClSFOOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s4s7s8;s4;s7s11;s1s9;s3s9;s11;s12;s13;s14;s17s18;s15;s16s20;s2s5s6;s2;s23;s8;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.235938 0.000000 5.233876 4.771941 0.000000 4.938294 4.967571 4.309173 0.000000 4.322500 2.617516 2.839052 2.938967 0.000000 3.862198 2.762234 4.964492 4.135260 2.354248 0.000000 4.713903 6.022792 3.116814 2.320101 3.502349 5.249564 0.000000 3.160220 4.054772 2.880954 2.477353 1.513359 2.796674 2.550847 0.000000 2.812716 4.828504 2.421335 3.814661 2.478984 3.643034 2.967258 1.513173 0.000000 4.110855 4.916433 3.124923 1.433196 2.416188 3.991165 1.320598 1.496087 2.516767 0.000000 5.929111 6.193024 4.888612 1.412973 4.171081 5.547287 2.319326 3.633391 4.738440 2.233048 0.000000 5.807745 6.741240 4.292799 2.291334 4.425137 6.093494 1.422185 3.656528 4.343070 2.177756 1.424602 0.000000 1.825142 5.764177 3.681958 4.802882 3.645795 4.072975 3.957499 2.571839 1.415909 3.589094 5.716799 5.296883 0.000000 4.099586 5.142522 1.399341 4.554341 3.015512 4.655867 3.248198 2.558696 1.416847 3.190440 5.270115 4.633259 2.396706 0.000000 7.136431 7.054765 6.184088 2.533226 5.341058 6.540221 3.661757 4.948871 6.123762 3.611025 1.399688 2.491521 7.074164 6.653145 0.000000 6.965071 8.049847 5.236170 3.625315 5.777346 7.503202 2.575225 5.017014 5.530286 3.564526 2.455640 1.409953 6.410361 5.639575 2.910412 0.000000 2.768470 6.765041 4.193519 6.102400 4.808184 5.276063 4.917881 3.876392 2.480950 4.799042 6.905742 6.292319 1.408373 2.794338 8.281044 7.253539 0.000000 4.633000 6.228765 2.397454 5.902762 4.337606 5.745960 4.355699 3.867704 2.485868 4.501889 6.531066 5.732191 2.808748 1.402189 7.914314 6.567057 2.450819 0.000000 4.090667 6.959077 3.684187 6.560780 5.078028 5.999026 5.075718 4.374019 2.861043 5.162117 7.251615 6.473579 2.429259 2.416950 8.647164 7.317002 1.412048 1.411477 0.000000 8.084220 8.298497 6.844461 3.745181 6.481924 7.853036 4.202841 5.996949 6.989289 4.547320 2.381255 2.804120 7.917777 7.362226 1.415320 2.476903 9.009282 8.512588 9.270906 0.000000 8.010933 8.730826 6.445921 4.162332 6.662901 8.264079 3.788293 6.024954 6.742947 4.529874 2.769469 2.408977 7.636218 6.935794 2.481443 1.412259 8.564731 7.931858 8.692244 1.425057 0.000000 4.469506 1.829600 4.087735 3.758435 1.397456 1.247523 4.761459 2.461169 3.369267 3.549583 5.120053 5.604766 4.189007 4.084946 6.147051 6.992581 5.353799 5.268822 5.803628 7.415433 7.773789 0.000000 6.731463 1.904209 6.487605 6.157292 4.077375 2.961645 7.495079 5.266993 6.051723 6.267277 7.473254 8.186823 6.679674 6.609709 8.224942 9.547051 7.678894 7.613439 8.095127 9.568083 10.151617 2.808627 0.000000 7.193268 2.866326 7.354497 6.077356 4.684787 3.387959 7.801570 5.737866 6.788098 6.518112 7.333550 8.272329 7.420025 7.513024 7.863368 9.609084 8.566879 8.645471 9.117594 9.249467 10.024491 3.450120 1.532881 0.000000 2.558846 4.259427 3.958467 2.689970 2.117878 2.281855 3.271258 1.106739 2.157818 2.137640 3.954511 4.206771 2.667480 3.456399 5.153415 5.578895 4.071366 4.638107 4.870931 6.298754 6.474125 2.463125 5.096229 5.402161 0.000000 7.491870 6.956992 6.826895 2.868852 5.567928 6.479036 4.504515 5.342506 6.662795 4.182357 2.188205 3.485590 7.595584 7.296207 1.092808 4.003202 8.879585 8.616493 9.328538 2.200851 3.480334 6.156207 7.942722 7.392749 5.398883 0.000000 7.205330 8.644081 5.258358 4.473673 6.284946 8.103701 2.903365 5.453444 5.682516 4.112719 3.452751 2.182731 6.483295 5.605541 4.003775 1.093382 7.135233 6.331335 7.060327 3.475757 2.196388 7.573628 10.209607 10.395686 6.095590 5.096552 0.000000 2.870728 7.583012 5.286233 6.912340 5.724999 5.863727 5.802237 4.743528 3.461316 5.673765 7.717026 7.126909 2.172206 3.886992 9.061814 8.053400 1.092764 3.446188 2.186085 9.784721 9.343060 6.124227 8.312362 9.171654 4.745315 9.636890 7.916203 0.000000 5.725834 6.702478 2.607905 6.583980 4.998646 6.593378 4.927955 4.720500 3.460683 5.210821 7.100367 6.218331 3.901352 2.161882 8.445566 6.916093 3.452930 1.093034 2.196093 8.946083 8.278361 5.979860 8.192965 9.289650 5.586020 9.188547 6.579478 4.367975 0.000000 4.940634 7.896840 4.568695 7.634120 6.134307 6.998895 6.049567 5.468270 3.955306 6.225399 8.274065 7.421346 3.421776 3.412836 9.663481 8.166027 2.172344 2.174943 1.094272 10.222709 9.562087 6.822211 8.994229 10.080056 5.944536 10.376645 7.806029 2.516422 2.536816 0.000000 9.063508 9.089039 7.890559 4.675551 7.432770 8.708807 5.296994 7.014809 8.058316 5.591753 3.381479 3.898933 8.977608 8.444566 2.169617 3.456454 10.086729 9.602778 10.365293 1.095118 2.179998 8.291497 10.287628 9.848224 7.260994 2.528777 4.367285 10.846177 10.021494 11.316531 0.000000 8.950722 9.771948 7.281588 5.256628 7.708352 9.350985 4.720166 7.057858 7.684248 5.568019 3.864088 3.406873 8.542416 7.789618 3.458874 2.170867 9.387383 8.692067 9.450252 2.177441 1.094979 8.847505 11.223271 11.095269 7.526986 4.369472 2.528821 10.144666 8.964278 10.259623 2.489509 0.000000 6.062719 2.452887 6.482359 6.316642 4.109683 2.545984 7.503748 5.092234 5.711125 6.272209 7.696293 8.321992 6.125958 6.371808 8.553860 9.714964 7.058608 7.274956 7.578738 9.902190 10.413530 2.754940 1.101761 2.194686 4.795368 8.334061 10.325163 7.589094 7.934605 8.439851 10.677509 11.497182 0.000000 7.665262 2.416808 7.034815 7.098756 4.880853 3.989529 8.345161 6.165798 6.839622 7.166587 8.375775 9.052184 7.487379 7.239086 9.112329 10.385617 8.382229 8.152829 8.679962 10.427573 10.995095 3.717912 1.103085 2.205960 6.092159 8.829537 11.019817 9.023496 8.629873 9.517114 11.132703 12.049940 1.799320 0.000000 7.971860 3.058723 7.570727 6.173088 5.000769 4.151926 7.985073 6.161938 7.299869 6.749809 7.310934 8.316858 8.084300 7.918347 7.703153 9.589256 9.258118 9.106086 9.714353 9.052908 9.895857 3.954843 2.192894 1.103743 5.952817 7.167469 10.415719 9.940089 9.673358 10.695541 9.575718 10.936904 3.115439 2.566098 0.000000 6.454897 3.091044 7.069490 5.292562 4.268172 2.806368 7.127089 5.106768 6.264621 5.818923 6.560073 7.548013 6.848330 7.140370 7.077116 8.891417 8.079656 8.330392 8.743034 8.484220 9.282833 3.080604 2.182236 1.102986 4.638361 6.594826 9.707331 8.657411 9.058382 9.745320 9.086296 10.361926 2.526263 3.116206 1.792824 0.000000 7.770599 3.846571 8.357413 7.046058 5.682690 4.106314 8.796119 6.654916 7.649481 7.495365 8.310764 9.275990 8.149388 8.428336 8.801618 10.620570 9.257777 9.505744 9.878429 10.200918 11.016315 4.379900 2.173036 1.106872 6.213655 8.274519 11.416576 9.774023 10.177253 10.808413 10.766022 12.089475 2.551965 2.555179 1.790286 1.786912 0.000000 0.2088416 0.1557154 0.1111437 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15931 NPrTT= 80741 LenC2= 13080 LenP2D= 39753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1892.05233255313 -1891.89068946371 0.161643089425 -1892.32900171130 -0.438312247590 -1892.41255902346 -0.083557312160 -1892.49520591110 -0.082646887644 -1892.50089224582 -0.005686334717 -1892.50165150571 -0.000759259886 -1892.50186271927 -0.000211213561 -1892.50190777600 -0.000045056730 -1892.50201355531 -0.000105779310 -1892.50201746165 -0.000003906347 -1892.50201457517 0.000002886482 -1892.50201897001 -0.000004394840 -1892.50201907753 -0.000000107514 -1892.50201908234 -0.000000004813 -1892.50201908246 -0.000000000120 -1892.50201908246 -0.000000000004 -1892.50201908251 -0.000000000048 -1892.50201908 18 1.886736860122e+03 -9.134861814127e+03 3.016997034351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27184445e-01 4.10137116e-01 2.30615720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 16 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017719899 0.029513469 0.032551835 -0.008970962 -0.004725768 -0.029086770 0.002669681 -0.047723623 -0.033895621 0.006038554 -0.005945504 0.001707922 0.008393988 0.010062067 -0.006317498 0.014853553 -0.006382629 0.078258381 -0.005081449 -0.002413680 -0.007454191 0.002770698 -0.001964092 0.001078804 -0.006054422 0.003067604 0.002709970 0.008739376 0.007049182 0.014225644 0.000642919 0.002067536 -0.008067953 -0.004922103 -0.007600632 0.014065922 -0.017364443 -0.017915907 -0.018971591 -0.016733107 0.031318932 0.016852138 -0.004433553 -0.005923650 0.008908803 -0.007517367 -0.006038324 -0.010332585 -0.007160792 0.006919387 0.001764104 -0.002816908 -0.002668190 -0.003777118 -0.009475849 0.004239943 -0.000572944 0.009499197 0.009897406 -0.000444157 0.008137559 0.008962021 -0.003260491 -0.009223471 0.001378049 -0.053765801 -0.001367646 -0.018912931 0.010486168 0.015672483 0.001122756 0.009080346 0.001186100 0.005531298 -0.012043135 0.001353111 0.000480662 0.004710878 -0.000217017 0.000316018 -0.003162759 -0.000140998 0.001908009 0.001403919 0.001021697 -0.002795383 -0.001564731 -0.001851974 0.000606102 -0.000240031 0.002005889 0.001816173 0.001253763 0.001686396 0.002129529 -0.002113320 0.001215848 0.002377768 -0.003098934 -0.000012424 0.003808461 0.001133499 0.000466142 0.000063399 -0.004796891 -0.001933670 0.001046250 0.000391668 0.001205066 -0.004671709 0.002382756 0.078258381 0.013980754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1892.54125332242 -1892.54125419094 -0.000000868520 -1892.54125475069 -0.000000559752 -1892.54128219618 -0.000027445489 -1892.54128586963 -0.000003673453 -1892.54128194638 0.000003923256 -1892.54128769159 -0.000005745211 -1892.54128779225 -0.000000100660 -1892.54128779277 -0.000000000527 -1892.54128779299 -0.000000000220 -1892.54128779298 0.000000000015 -1892.54128779293 0.000000000049 -1892.54128779 12 1.885381031156e+03 -9.011811180474e+03 2.956372597529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -100.718324 -88.104991 -24.282026 -18.843081 -18.822888 -18.779370 -14.022166 -10.050169 -10.009478 -10.008939 -10.002892 -9.989509 -9.977164 -9.955135 -9.950872 -9.938806 -9.935972 -9.933991 -9.931684 -9.928533 -9.924752 -9.923729 -9.920499 -9.893858 -9.197306 -7.706105 -7.023122 -7.009228 -7.009014 -5.729193 -5.723848 -5.716024 -1.114371 -1.042610 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0.261844 0.270281 0.273051 0.279392 0.280180 0.300624 0.304196 0.308006 0.318193 0.320868 0.321612 0.326003 0.334300 0.336635 0.340582 0.343847 0.350996 0.355118 0.359844 0.363109 0.369711 0.374097 0.379572 0.385520 0.390819 0.392672 0.394443 0.397995 0.406385 0.409975 0.415693 0.428209 0.439096 0.445268 0.453675 0.467147 0.470667 0.476438 0.483447 0.496917 0.500865 0.508389 0.519527 0.534213 0.541232 0.559878 0.569558 0.586458 0.589910 0.597115 0.598676 0.603580 0.612730 0.620073 0.625998 0.631892 0.647672 0.667080 0.680009 0.689252 0.691024 0.697502 0.713555 0.720567 0.740091 0.750912 0.773601 0.781857 0.800903 0.819853 0.835325 0.869820 0.876090 0.885609 0.897127 0.900895 0.917283 0.923805 0.929272 0.934869 0.949559 0.961258 0.981574 0.991123 0.992595 1.009465 1.020879 1.032177 1.049952 1.061809 1.083663 1.086219 1.092856 1.107769 1.114463 1.131135 1.137061 1.159487 1.180402 1.196204 1.203613 1.240492 1.258409 1.271591 1.282864 1.381458 1.420008 1.447283 1.494245 1.660243 1.732718 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277 278 279 280 281 282 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22400 0.97496 1.00959 1.09116 0.93461 1.80189 1.80253 1.78290 0.22717 0.22758 0.22886 0.91422 0.91777 0.67061 0.92929 0.96600 0.59149 0.74110 1.22727 0.97872 1.00701 1.09255 0.84991 1.80772 1.79026 1.79632 0.20947 0.21186 0.21119 0.81710 0.59784 0.67226 0.86076 0.34315 0.56053 1.13099 0.86129 1.02781 0.91849 1.29238 1.39126 1.23164 0.42654 0.49436 0.39568 1.13244 0.85918 0.96078 0.90737 1.03747 1.14799 1.22018 0.21950 0.32789 0.42726 1.13248 0.85916 0.95783 0.90790 1.24699 0.96874 1.17827 0.44526 0.17181 0.36165 1.13255 0.85913 0.97804 0.85592 1.07002 1.25559 1.04617 0.38465 0.41460 0.21034 1.15984 0.83016 0.89350 0.77770 1.08584 0.92126 0.89683 0.25078 -0.01832 0.22574 1.17435 0.81387 0.72945 0.75869 0.87731 0.75416 0.95424 0.05988 0.02873 0.12377 1.17427 0.81392 0.74871 0.36290 0.89064 0.83619 0.89709 -0.13409 0.21738 -0.23051 1.17450 0.81387 0.78927 0.34600 0.75438 0.91271 0.83470 0.02246 -0.05100 0.19486 1.17438 0.81386 0.77287 0.30669 0.95796 0.76151 0.84005 -0.09763 0.06419 0.16365 1.17432 0.81397 0.76365 0.37727 0.83181 0.91996 0.85650 0.06076 -0.01191 0.18140 1.17449 0.81380 0.74225 0.74774 0.93887 0.82839 0.76287 0.08647 0.25446 -0.03218 1.17451 0.81378 0.78058 0.34499 0.85670 0.82902 0.80059 -0.04810 0.16931 0.01261 1.17434 0.81413 0.74830 0.56343 0.91084 0.90005 0.82055 0.12529 0.09440 0.21522 1.17438 0.81407 0.75230 0.56444 0.93136 0.88475 0.79836 0.07646 0.13208 0.21620 1.17436 0.81409 0.75189 0.52465 0.90345 0.78483 0.93589 0.04599 0.22564 0.08465 1.17432 0.81411 0.74971 0.55408 0.89715 0.78811 0.95308 0.05798 0.24695 0.15296 1.17442 0.81414 0.75768 0.53261 0.94311 0.75021 0.90755 0.12783 0.23242 -0.05385 1.17443 0.81415 0.75640 0.52854 0.93332 0.87577 0.78746 0.13110 0.03070 0.17830 1.17441 0.81416 0.75482 0.52622 0.89823 0.90596 0.79981 -0.02830 0.16538 0.21073 1.17464 0.81407 0.80883 0.36010 0.76183 0.83456 0.85309 0.18174 0.10245 0.09179 1.17438 0.81424 0.72362 0.76740 0.92752 0.84384 0.85360 0.16855 0.18759 0.15075 1.17425 0.81442 0.72683 0.66232 0.86663 0.93387 0.90750 0.12083 0.23483 0.17930 0.49642 0.21146 0.51079 0.23157 0.51194 0.22978 0.51060 0.22796 0.50841 0.22918 0.51360 0.24436 0.51475 0.25166 0.51490 0.25255 0.50617 0.20814 0.50987 0.23567 0.50874 0.26427 0.50793 0.23720 0.50801 0.27263 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 Cl S F O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.038456 0.224977 -0.170463 -0.240054 -0.230086 -0.207007 -0.023313 -0.274441 0.423504 0.208238 0.242471 0.032265 -0.317162 0.265998 -0.366539 -0.344396 -0.245440 -0.388460 -0.186126 -0.210152 -0.221428 0.016893 -0.611493 -0.620774 0.292124 0.257641 0.258280 0.261443 0.262408 0.242043 0.233591 0.232549 0.285684 0.254460 0.226987 0.254872 0.219361 0.00000 -1.33367564e-01 2.11644652e-01 1.06337499e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3390 0.5379 0.0270 0.6364 -121.5884 -131.2446 -158.2512 2.5195 4.3167 -6.0192 15.4397 5.7835 -21.2232 2.5195 4.3167 -6.0192 -75.9961 50.3564 -8.8862 64.1493 78.7936 -13.6519 -25.7994 51.8771 -13.9019 -17.5361 -4436.5011 -5769.8617 -1620.9477 -207.2021 282.5545 -357.2139 252.4564 274.3484 534.3166 -1856.6804 -1123.4622 -1396.7282 126.6816 30.4299 -134.6020 0 -1892.5412878 3.553E-9 4.808E-6 11.4790194,4.2998828,-15.7789022,1.873158,3.209333,-4.4751115 C01 [X(C17H13Cl1F1N1O3S1)] -0.1333676 0.2116447 0.0106337 @ -0.000001035 -0.000000270 -0.000002584 0.000004074 0.000000549 0.000008303 0.000007540 -0.000006607 -0.000006552 0.000001555 0.000001526 -0.000005064 -0.000006639 0.000015981 0.000010637 0.000001723 -0.000005100 0.000004533 -0.000001594 0.000002212 0.000001265 0.000014012 -0.000004358 -0.000007105 -0.000012825 -0.000001574 -0.000006580 0.000000527 -0.000003715 -0.000002573 -0.000002498 0.000001887 0.000003555 -0.000000927 -0.000000965 -0.000005615 0.000001921 -0.000003327 0.000004342 -0.000008804 0.000006557 0.000013646 -0.000002995 0.000005427 0.000001149 -0.000005066 0.000001664 -0.000000684 -0.000001407 -0.000002165 -0.000002392 0.000002782 -0.000006134 -0.000001251 -0.000002021 -0.000006348 0.000001138 -0.000002981 0.000001888 -0.000002428 -0.000003106 0.000001354 -0.000003893 0.000009421 -0.000010693 -0.000004902 -0.000003419 -0.000000940 -0.000003733 0.000004467 0.000002645 0.000002256 -0.000002452 0.000005502 0.000000217 -0.000001014 0.000003419 -0.000001715 -0.000004034 -0.000000685 -0.000002450 -0.000000489 -0.000002881 0.000000122 -0.000001056 -0.000004754 -0.000000334 -0.000000385 -0.000004539 -0.000000666 -0.000003180 0.000003147 -0.000002627 -0.000004454 0.000001584 -0.000002980 0.000005318 -0.000001097 0.000002656 0.000006144 -0.000000783 0.000004463 0.000004072 0.000001785 0.000001996 0.000002123 0.000004275 0.000000656 0.000006698 0.000005535 0.000005196 352.70320319999973 AuxInfo=1/0/N:24,23,21,20,19,17,18,16,15,13,14,12,11,9,8,10,22,1,3,7,6,4,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.2,21.1/rA:37ClSFOOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s4s7s8;s4;s7s11;s1s9;s3s9;s11;s12;s13;s14;s17s18;s15;s16s20;s2s5s6;s2;s23;s8;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000184053 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H13ClFNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.70320319999973 0 1 AuxInfo=1/0/N:24,23,21,20,19,17,18,16,15,13,14,12,11,9,8,10,22,1,3,7,6,4,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.2,21.1/rA:37ClSFOOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s4s7s8;s4;s7s11;s1s9;s3s9;s11;s12;s13;s14;s17s18;s15;s16s20;s2s5s6;s2;s23;s8;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22945.inp" -scrdir="/scratch/" chk=000184053-Freq.chk nprocshared=4 mem=3GB #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 000184053 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 35 32 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000039 0.078698 0.028301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.656803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2277.5162480902 282 652 282 94 94 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 37 37 37 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 0 352.70320319999973 AuxInfo=1/0/N:24,23,21,20,19,17,18,16,15,13,14,12,11,9,8,10,22,1,3,7,6,4,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.2,21.1/rA:37ClSFOOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s4s7s8;s4;s7s11;s1s9;s3s9;s11;s12;s13;s14;s17s18;s15;s16s20;s2s5s6;s2;s23;s8;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.235939 0.000000 5.233877 4.771940 0.000000 4.938294 4.967570 4.309173 0.000000 4.322500 2.617516 2.839053 2.938967 0.000000 3.862199 2.762234 4.964492 4.135259 2.354248 0.000000 4.713903 6.022792 3.116814 2.320101 3.502349 5.249564 0.000000 3.160220 4.054771 2.880954 2.477353 1.513359 2.796673 2.550848 0.000000 2.812717 4.828504 2.421335 3.814660 2.478985 3.643035 2.967258 1.513174 0.000000 4.110855 4.916433 3.124923 1.433196 2.416188 3.991165 1.320598 1.496087 2.516767 0.000000 5.929111 6.193024 4.888613 1.412973 4.171082 5.547288 2.319326 3.633391 4.738441 2.233048 0.000000 5.807744 6.741240 4.292800 2.291334 4.425137 6.093493 1.422185 3.656527 4.343070 2.177756 1.424603 0.000000 1.825142 5.764177 3.681958 4.802881 3.645795 4.072975 3.957499 2.571839 1.415909 3.589094 5.716799 5.296882 0.000000 4.099586 5.142522 1.399341 4.554341 3.015512 4.655867 3.248198 2.558697 1.416847 3.190441 5.270116 4.633259 2.396707 0.000000 7.136432 7.054765 6.184088 2.533227 5.341058 6.540221 3.661757 4.948872 6.123762 3.611026 1.399688 2.491522 7.074164 6.653146 0.000000 6.965071 8.049846 5.236170 3.625315 5.777346 7.503202 2.575225 5.017014 5.530286 3.564526 2.455639 1.409953 6.410360 5.639575 2.910412 0.000000 2.768469 6.765041 4.193519 6.102399 4.808184 5.276063 4.917881 3.876392 2.480950 4.799042 6.905743 6.292319 1.408374 2.794338 8.281044 7.253539 0.000000 4.633000 6.228765 2.397454 5.902761 4.337607 5.745960 4.355699 3.867705 2.485867 4.501889 6.531067 5.732191 2.808748 1.402188 7.914314 6.567057 2.450819 0.000000 4.090667 6.959077 3.684188 6.560779 5.078028 5.999027 5.075719 4.374020 2.861043 5.162117 7.251616 6.473579 2.429259 2.416950 8.647165 7.317002 1.412048 1.411476 0.000000 8.084220 8.298496 6.844461 3.745181 6.481924 7.853036 4.202841 5.996949 6.989289 4.547320 2.381254 2.804120 7.917776 7.362226 1.415319 2.476903 9.009282 8.512588 9.270906 0.000000 8.010933 8.730826 6.445921 4.162332 6.662901 8.264079 3.788293 6.024954 6.742947 4.529874 2.769469 2.408977 7.636217 6.935795 2.481443 1.412259 8.564731 7.931859 8.692245 1.425056 0.000000 4.469506 1.829600 4.087735 3.758434 1.397456 1.247523 4.761459 2.461168 3.369267 3.549583 5.120053 5.604766 4.189007 4.084947 6.147051 6.992580 5.353798 5.268822 5.803628 7.415433 7.773789 0.000000 6.731464 1.904210 6.487605 6.157292 4.077375 2.961645 7.495079 5.266993 6.051724 6.267277 7.473254 8.186823 6.679675 6.609710 8.224942 9.547051 7.678894 7.613439 8.095127 9.568083 10.151617 2.808628 0.000000 7.193268 2.866325 7.354497 6.077355 4.684786 3.387958 7.801570 5.737865 6.788098 6.518111 7.333550 8.272329 7.420025 7.513024 7.863368 9.609083 8.566878 8.645470 9.117593 9.249467 10.024491 3.450120 1.532880 0.000000 2.558847 4.259427 3.958468 2.689969 2.117878 2.281855 3.271258 1.106738 2.157818 2.137640 3.954511 4.206771 2.667480 3.456400 5.153415 5.578895 4.071366 4.638107 4.870931 6.298754 6.474125 2.463125 5.096229 5.402160 0.000000 7.491870 6.956992 6.826896 2.868853 5.567928 6.479036 4.504515 5.342506 6.662796 4.182357 2.188205 3.485591 7.595584 7.296208 1.092808 4.003202 8.879585 8.616493 9.328539 2.200851 3.480334 6.156207 7.942723 7.392749 5.398883 0.000000 7.205330 8.644081 5.258358 4.473673 6.284947 8.103701 2.903365 5.453444 5.682516 4.112719 3.452751 2.182731 6.483294 5.605541 4.003775 1.093382 7.135233 6.331335 7.060327 3.475757 2.196388 7.573628 10.209607 10.395685 6.095590 5.096552 0.000000 2.870727 7.583012 5.286234 6.912340 5.725000 5.863727 5.802237 4.743528 3.461316 5.673765 7.717027 7.126909 2.172206 3.886992 9.061815 8.053400 1.092765 3.446188 2.186086 9.784721 9.343060 6.124227 8.312363 9.171653 4.745316 9.636891 7.916204 0.000000 5.725834 6.702477 2.607905 6.583980 4.998646 6.593378 4.927955 4.720500 3.460683 5.210821 7.100367 6.218331 3.901352 2.161881 8.445566 6.916093 3.452930 1.093034 2.196093 8.946083 8.278360 5.979859 8.192965 9.289649 5.586020 9.188547 6.579478 4.367976 0.000000 4.940633 7.896841 4.568695 7.634120 6.134308 6.998895 6.049567 5.468270 3.955306 6.225399 8.274065 7.421345 3.421776 3.412836 9.663481 8.166027 2.172344 2.174943 1.094271 10.222709 9.562087 6.822211 8.994229 10.080056 5.944536 10.376645 7.806029 2.516422 2.536816 0.000000 9.063508 9.089038 7.890558 4.675550 7.432769 8.708806 5.296993 7.014809 8.058316 5.591752 3.381478 3.898932 8.977607 8.444565 2.169616 3.456454 10.086729 9.602778 10.365292 1.095118 2.179998 8.291496 10.287628 9.848223 7.260993 2.528776 4.367285 10.846177 10.021493 11.316531 0.000000 8.950722 9.771948 7.281589 5.256629 7.708352 9.350985 4.720166 7.057858 7.684248 5.568019 3.864087 3.406874 8.542416 7.789619 3.458874 2.170867 9.387383 8.692067 9.450252 2.177441 1.094979 8.847505 11.223271 11.095268 7.526986 4.369472 2.528821 10.144667 8.964278 10.259623 2.489509 0.000000 6.062719 2.452888 6.482359 6.316642 4.109683 2.545983 7.503748 5.092234 5.711125 6.272209 7.696294 8.321992 6.125958 6.371808 8.553860 9.714965 7.058607 7.274956 7.578738 9.902190 10.413530 2.754941 1.101762 2.194686 4.795368 8.334061 10.325163 7.589094 7.934605 8.439851 10.677509 11.497183 0.000000 7.665263 2.416808 7.034815 7.098755 4.880852 3.989528 8.345160 6.165797 6.839622 7.166587 8.375775 9.052183 7.487379 7.239086 9.112328 10.385616 8.382228 8.152828 8.679962 10.427572 10.995095 3.717912 1.103084 2.205960 6.092158 8.829537 11.019816 9.023496 8.629873 9.517115 11.132702 12.049940 1.799320 0.000000 7.971861 3.058723 7.570727 6.173088 5.000768 4.151927 7.985074 6.161938 7.299870 6.749809 7.310934 8.316858 8.084300 7.918348 7.703154 9.589256 9.258118 9.106087 9.714353 9.052909 9.895858 3.954843 2.192894 1.103744 5.952817 7.167469 10.415720 9.940090 9.673358 10.695541 9.575718 10.936904 3.115440 2.566098 0.000000 6.454897 3.091044 7.069490 5.292562 4.268172 2.806367 7.127089 5.106768 6.264621 5.818922 6.560073 7.548012 6.848329 7.140371 7.077117 8.891416 8.079656 8.330392 8.743034 8.484220 9.282833 3.080604 2.182236 1.102986 4.638360 6.594827 9.707330 8.657410 9.058382 9.745319 9.086295 10.361927 2.526263 3.116205 1.792826 0.000000 7.770599 3.846572 8.357413 7.046058 5.682690 4.106314 8.796119 6.654916 7.649481 7.495365 8.310765 9.275990 8.149388 8.428337 8.801618 10.620570 9.257777 9.505744 9.878429 10.200918 11.016316 4.379901 2.173036 1.106873 6.213655 8.274519 11.416576 9.774023 10.177253 10.808414 10.766022 12.089475 2.551965 2.555178 1.790286 1.786912 0.000000 C17H13ClFNO3S 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 0 352.70320319999973 AuxInfo=1/0/N:24,23,21,20,19,17,18,16,15,13,14,12,11,9,8,10,22,1,3,7,6,4,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.2,21.1/rA:37ClSFOOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s4s7s8;s4;s7s11;s1s9;s3s9;s11;s12;s13;s14;s17s18;s15;s16s20;s2s5s6;s2;s23;s8;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2088415 0.1557154 0.1111437 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= 15931 NPrTT= 80741 LenC2= 13080 LenP2D= 39753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1892.11233877757 -1891.83367588033 0.278662897246 -1892.33422457707 -0.500548696738 -1892.39622271727 -0.061998140207 -1892.53118441920 -0.134961701931 -1892.53927218763 -0.008087768423 -1892.54073780057 -0.001465612939 -1892.54115198713 -0.000414186568 -1892.54123014880 -0.000078161663 -1892.54132904926 -0.000098900462 -1892.54133209189 -0.000003042628 -1892.54132992926 0.000002162627 -1892.54133513277 -0.000005203514 -1892.54133548150 -0.000000348728 -1892.54133548613 -0.000000004626 -1892.54133548655 -0.000000000424 -1892.54133548663 -0.000000000082 -1892.54133548665 -0.000000000022 -1892.54133549 18 1.885380731050e+03 -9.011810509222e+03 2.956372194595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261040 IEndB= 261040 NGot= 402653184 MDV= 402488591 LenX= 402488591 LenY= 402408626 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.62D+02 1.30D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.64D+02 3.79D+00. 111 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 8.42D-01 7.94D-02. 111 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 5.57D-04 1.97D-03. 99 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.98D-07 3.22D-05. 20 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.65D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 5.08D-15 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 566 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.507 -5.524 249.605 -13.424 -16.270 182.142 435.534 -5.872 447.736 -56.124 -33.733 399.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5111.900S 2017-10-14T16:21:59.000+02:00 -100.71833 -88.10499 -24.28202 -18.84308 -18.82290 -18.77937 -14.02216 -10.05018 -10.00949 -10.00894 -10.00289 -9.98952 -9.97716 -9.95514 -9.95087 -9.93881 -9.93598 -9.93399 -9.93169 -9.92853 -9.92476 -9.92373 -9.92050 -9.89386 -9.19731 -7.70611 -7.02313 -7.00924 -7.00902 -5.72919 -5.72385 -5.71603 -1.11437 -1.04261 -1.02229 -0.95093 -0.86936 -0.83330 -0.79340 -0.77919 -0.75661 -0.73778 -0.70146 -0.69461 -0.68870 -0.67378 -0.65135 -0.59073 -0.57902 -0.57377 -0.56572 -0.55806 -0.54257 -0.52381 -0.49039 -0.48646 -0.46661 -0.46142 -0.45579 -0.44705 -0.43909 -0.42632 -0.42216 -0.41483 -0.41090 -0.40965 -0.40565 -0.40068 -0.39448 -0.38388 -0.37046 -0.36679 -0.36614 -0.35573 -0.35142 -0.34749 -0.34124 -0.33011 -0.32492 -0.32038 -0.31644 -0.31441 -0.30209 -0.29928 -0.29686 -0.28317 -0.27540 -0.25295 -0.24777 -0.24385 -0.23409 -0.23105 -0.22688 -0.22226 -0.08762 -0.06786 -0.05751 -0.04814 -0.04288 -0.03474 -0.02311 -0.00906 0.01492 0.04854 0.05720 0.06727 0.08713 0.09523 0.09819 0.10075 0.11312 0.11610 0.12028 0.12318 0.13163 0.13298 0.13570 0.13951 0.15125 0.15708 0.15805 0.16098 0.17082 0.17303 0.17861 0.18882 0.19247 0.20583 0.20828 0.21491 0.22322 0.24005 0.24419 0.25122 0.25422 0.25701 0.26079 0.26183 0.27025 0.27304 0.27934 0.28015 0.30062 0.30419 0.30797 0.31817 0.32084 0.32162 0.32597 0.33429 0.33661 0.34056 0.34384 0.35100 0.35508 0.35984 0.36311 0.36970 0.37407 0.37952 0.38545 0.39082 0.39267 0.39443 0.39802 0.40636 0.40998 0.41568 0.42819 0.43908 0.44526 0.45368 0.46710 0.47065 0.47643 0.48345 0.49690 0.50086 0.50837 0.51954 0.53420 0.54125 0.55986 0.56958 0.58646 0.58991 0.59712 0.59869 0.60362 0.61275 0.62007 0.62599 0.63191 0.64765 0.66709 0.68001 0.68926 0.69102 0.69751 0.71358 0.72058 0.74007 0.75095 0.77357 0.78186 0.80092 0.81981 0.83528 0.86980 0.87611 0.88562 0.89713 0.90088 0.91726 0.92381 0.92927 0.93486 0.94955 0.96126 0.98155 0.99111 0.99255 1.00944 1.02086 1.03215 1.04992 1.06181 1.08365 1.08621 1.09284 1.10775 1.11444 1.13111 1.13706 1.15944 1.18039 1.19615 1.20360 1.24046 1.25840 1.27158 1.28284 1.38143 1.41995 1.44728 1.49421 1.66026 1.73270 1.76359 1.97639 5.11497 5.12620 5.18886 5.87356 5.89930 5.92097 7.41266 8.85266 22.26109 22.35015 22.36191 22.45743 22.50033 22.51203 22.52466 22.53931 22.55501 22.61116 22.61769 22.61999 22.62987 22.65369 22.66033 22.75285 22.75432 31.53961 41.49548 41.51367 41.51768 52.99958 191.66206 217.76110 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 Cl S F O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.038420 0.225043 -0.170467 -0.240060 -0.230000 -0.206925 -0.023227 -0.274293 0.423349 0.208081 0.242486 0.032303 -0.317201 0.266003 -0.366563 -0.344366 -0.245390 -0.388424 -0.186166 -0.210145 -0.221447 0.016675 -0.611570 -0.620883 0.292125 0.257646 0.258267 0.261460 0.262396 0.242074 0.233583 0.232555 0.285710 0.254486 0.227018 0.254901 0.219387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S F O O O N C C C C C C C C C C C C C C C C C -0.038420 0.225043 -0.170467 -0.240060 -0.230000 -0.206925 -0.023227 0.017832 0.423349 0.208081 0.242486 0.032303 -0.317201 0.266003 -0.108916 -0.086099 0.016070 -0.126028 0.055908 0.023438 0.011109 0.016675 -0.071374 0.080422 0.00000 1.43272403e-01 2.01516941e-01 3.90011015e-02 2.66507327e+02 -5.52368342e+00 2.49604700e+02 -1.34243320e+01 -1.62703541e+01 1.82142327e+02 -1.2949 -0.0011 0.0019 0.0024 3.5695 4.7800 10.1571 22.6511 34.7482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3244 22.6458 34.7315 37.5619 44.2539 46.7468 64.1286 76.3694 102.4547 121.1712 151.7600 174.5571 187.9209 206.0642 221.4179 234.1346 255.1613 274.1943 276.7617 300.3423 327.5955 334.9752 385.0962 416.6926 438.0031 443.7890 466.9709 487.8184 507.6929 545.9975 553.6393 561.9119 575.9365 601.7458 606.5496 610.8157 660.1206 667.1627 702.6309 745.4704 754.9652 761.5497 766.7068 776.4331 787.2982 811.0705 843.1178 863.3863 864.6568 869.9678 878.7826 885.8890 915.1257 946.0632 968.2534 981.9991 983.9207 1002.0483 1032.1573 1060.7970 1062.4992 1073.2622 1090.3425 1111.6199 1134.5937 1158.1365 1171.1118 1183.1072 1197.2613 1230.4963 1236.9343 1255.3350 1280.8927 1282.2289 1309.4716 1337.6440 1388.4874 1396.6216 1402.2962 1432.9183 1433.5411 1437.2650 1453.7514 1460.6503 1467.3463 1481.7461 1544.3081 1578.8730 1611.3243 1611.6432 1613.6244 1621.0749 2985.9886 3024.4134 3036.6230 3079.1643 3095.6096 3121.6793 3141.3296 3155.5598 3158.6428 3176.9132 3178.4755 3184.0428 3188.7414 5.1749 6.8219 7.1277 6.4774 6.5847 5.8039 5.7493 3.8827 10.8215 6.1340 3.5195 8.3608 6.7160 5.3945 4.9517 2.6124 6.2514 2.7106 3.0455 8.1801 7.6049 3.8427 9.7608 4.2317 5.1462 5.3069 9.6645 5.8302 7.3692 5.4544 7.6947 4.8923 3.8825 7.2518 7.7117 7.0904 6.7769 7.7562 4.9108 3.3119 2.0226 1.1896 1.9716 6.1051 1.8168 6.4306 9.2939 3.8704 1.8461 7.3586 7.7425 1.3907 8.1716 1.3810 1.3255 1.7854 1.3098 2.0587 7.7022 1.9776 1.4297 2.1635 2.8053 2.3960 2.4483 1.2643 1.9058 1.8995 1.9879 2.7838 2.2958 1.1851 1.4664 1.2245 1.2617 2.4446 3.8537 1.2060 4.1303 2.6950 1.1486 2.3965 3.6127 2.6880 1.0413 1.0457 10.1415 6.9408 9.2391 8.4190 9.0731 8.0125 1.0372 1.0826 1.0595 1.0964 1.1017 1.1060 1.0865 1.0879 1.0916 1.0960 1.0931 1.0989 1.0993 0.0002 0.0021 0.0051 0.0054 0.0076 0.0075 0.0139 0.0133 0.0669 0.0531 0.0478 0.1501 0.1397 0.1350 0.1430 0.0844 0.2398 0.1201 0.1374 0.4347 0.4809 0.2540 0.8529 0.4329 0.5817 0.6158 1.2417 0.8174 1.1191 0.9580 1.3896 0.9101 0.7588 1.5471 1.6716 1.5586 1.7399 2.0341 1.4284 1.0844 0.6792 0.4065 0.6829 2.1685 0.6635 2.4924 3.8925 1.6999 0.8132 3.2814 3.5228 0.6431 4.0320 0.7283 0.7322 1.0144 0.7471 1.2179 4.8346 1.3112 0.9509 1.4683 1.9650 1.7444 1.8569 0.9991 1.5400 1.5665 1.6789 2.4835 2.0696 1.1004 1.4175 1.1862 1.2747 2.5771 4.3774 1.3859 4.7854 3.2602 1.3907 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