Gaussian 09 GINC-KIMIK2034 CBGUSER 000219111 EM64L-G09RevD.01 28-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 313.6753999999998 0 1 AuxInfo=1/0/N:9,10,11,12,19,20,17,18,13,14,21,16,15,1,7,8,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSO1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s6s11;s6s12;s3s7s8;s2;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23973.inp" -scrdir="/scratch/" chk=000219111.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 000219111 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 35 32 16 16 16 14 14 14 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 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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 (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 1 2 2 2 2 3 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 4 5 8 16 15 7 13 14 15 34 15 35 10 11 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 17 18 19 36 20 37 21 38 21 39 1.7242 1.4354 1.4508 1.7512 1.7175 1.2198 1.4474 1.5102 1.4987 1.4326 1.0321 1.4167 1.028 1.5334 1.5342 1.1081 1.1085 1.5334 1.1078 1.1084 1.5323 1.1074 1.1097 1.5357 1.107 1.1081 1.1126 1.1211 1.1173 1.112 1.4001 1.4025 1.3994 1.1014 1.3949 1.0981 1.3951 1.0905 1.3997 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 7 7 13 6 6 15 2 2 15 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 13 13 26 10 10 10 14 14 28 6 6 6 11 11 30 6 6 6 12 12 32 3 3 7 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 16 8 16 16 13 14 14 15 34 34 15 35 35 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 7 8 8 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 19 20 20 120.0332 108.3928 111.2783 100.3475 109.4973 105.876 107.7653 109.4094 114.8091 114.0622 111.6249 115.1864 122.6627 117.4975 119.8219 113.6838 109.6217 108.8878 109.6548 109.1128 105.5567 113.2364 109.7297 109.0238 109.7793 109.2111 105.5707 113.0908 110.577 108.9916 110.7098 108.025 105.0859 112.1921 109.2309 109.8885 109.4302 110.1713 105.7169 114.1975 112.1883 104.1478 109.8385 109.7853 106.2246 116.9947 104.5037 108.8553 110.4661 110.1843 105.0647 125.1637 119.0645 115.2314 120.4339 119.2053 120.3493 120.0784 120.3184 119.5986 120.2615 120.0521 119.6851 118.5582 120.4751 120.9661 118.4277 120.8517 120.7205 118.9669 118.7084 122.3247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 4 4 5 5 16 16 4 4 5 5 8 8 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 6 6 34 34 2 2 35 35 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 2 2 18 18 2 2 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 39 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 8 8 16 16 16 16 16 16 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 15 35 15 35 15 35 17 18 17 18 17 18 15 34 15 34 11 30 31 11 30 31 12 32 33 12 32 33 3 8 3 8 3 7 3 7 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 1 20 1 20 1 19 1 19 62.6134 -115.8399 -170.7399 10.8068 -56.8698 124.6768 -35.694 143.0719 -170.7405 8.0254 81.8741 -99.3601 73.655 -153.6286 -160.8912 -28.1748 156.2713 30.4619 -83.9942 34.0939 -91.7155 153.8284 -76.4364 161.0772 49.2363 44.8467 -77.6397 170.5194 -31.3259 157.2261 -162.3211 26.231 7.2504 179.2555 -174.331 -2.3259 -56.2815 66.7581 -178.0724 66.8325 -170.1279 -54.9585 -178.1494 -55.1098 60.0597 77.4661 -47.3322 -162.3697 -45.6297 -170.428 74.5344 -160.7909 74.4108 -40.6268 70.1877 -168.2915 -52.7422 -52.8245 68.6963 -175.7544 -168.1263 -46.6055 68.9438 -88.8447 38.1882 154.6404 35.8816 162.9144 -80.6333 150.4406 -82.5265 33.9257 -90.5822 28.766 144.4096 148.0113 -92.6404 23.0031 32.188 151.5363 -92.8202 178.8652 -1.9149 0.1135 179.3334 -178.9251 0.661 -0.1581 179.428 0.0343 179.7704 -179.1913 0.5448 0.0528 179.9424 -179.5348 0.3548 179.8858 -0.1426 0.151 -179.8774 -179.9293 0.0991 0.181 -179.7907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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 39 39 39 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= 14535 NPrTT= 72124 LenC2= 12032 LenP2D= 36933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.01D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00289 0.00472 0.00573 0.00676 0.00738 0.00899 0.01083 0.01190 0.01321 0.01364 0.01879 0.02040 0.02079 0.02091 0.02096 0.02110 0.02120 0.02124 0.02130 0.02138 0.02288 0.02500 0.03579 0.03735 0.04425 0.04542 0.04655 0.04784 0.04919 0.05370 0.05537 0.05807 0.06030 0.06980 0.07753 0.08388 0.08660 0.08734 0.08817 0.08981 0.09669 0.09834 0.10161 0.11128 0.12467 0.12532 0.12744 0.13236 0.14876 0.15041 0.15849 0.15992 0.15998 0.16001 0.16012 0.16459 0.18571 0.20737 0.21213 0.21780 0.22006 0.22045 0.22351 0.22927 0.23483 0.24567 0.24734 0.25000 0.25331 0.26308 0.27939 0.28407 0.28589 0.29055 0.29568 0.30418 0.31114 0.31467 0.31680 0.32104 0.32427 0.32480 0.32637 0.32668 0.32771 0.32806 0.32822 0.32853 0.32911 0.33010 0.33055 0.33576 0.33899 0.34432 0.34769 0.34869 0.39677 0.41641 0.41994 0.42562 0.42934 0.43794 0.45114 0.45500 0.46151 0.46859 0.47362 0.63620 0.92092 0.99018 RFO step: Lambda=-7.84512831D-08. 1 2 3 0.00201101 0.00000201 0.00000000 0.00000130 0.00000064 0.00000064 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 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.43580 3.05194 3.07642 3.48661 3.56307 2.38006 2.65534 2.80685 2.81129 2.64421 1.94951 2.67125 1.94155 2.92416 2.93030 2.09825 2.09429 2.92388 2.09796 2.09437 2.91747 2.09249 2.09242 2.93728 2.09422 2.09840 2.11706 2.09177 2.09265 2.08497 2.65323 2.65343 2.67015 2.06548 2.66962 2.06839 2.66589 2.06550 2.66499 2.06565 2.11818 1.92727 1.92124 1.75660 1.88671 1.82787 1.94333 1.99689 2.11184 2.10909 2.08540 2.08790 2.12157 1.93353 2.17983 2.02093 1.90795 1.88695 1.88991 1.89777 1.85324 2.01081 1.90261 1.89315 1.88587 1.90953 1.85577 1.99842 1.93628 1.88859 1.91972 1.86082 1.85239 1.97297 1.89358 1.92895 1.88623 1.92351 1.85395 1.99797 1.93013 1.87191 1.88018 1.91769 1.86152 2.04171 1.88569 1.83881 1.89934 1.93310 1.85591 2.18844 2.13135 1.96335 2.08280 2.02830 2.17115 2.04963 2.11008 2.12300 2.05555 2.10423 2.12327 2.07796 2.10029 2.10491 2.07239 2.10544 2.10535 2.07272 2.07079 2.13968 0.79836 -2.02947 3.05728 0.22945 -1.26933 2.18603 -0.66964 2.42745 -3.01928 0.07781 1.40213 -1.78397 2.04374 -1.05482 -1.76655 1.41808 2.91163 0.78419 -1.23919 0.48900 -1.63845 2.62136 -1.59258 2.54147 0.56328 0.80987 -1.33927 2.96573 0.18295 -2.94909 -3.00174 0.14941 0.40090 -2.74989 -3.10020 0.03219 -0.96303 1.15989 -3.10958 1.17655 -2.98372 -0.97000 -3.09643 -0.97351 1.04020 1.31232 -0.87315 -2.89855 -0.83677 -3.02224 1.23555 -2.84322 1.25449 -0.77090 1.14666 -3.04471 -1.01859 -0.98528 1.10654 3.13267 -2.99872 -0.90690 1.11923 -1.41270 0.74181 2.76326 0.78144 2.93596 -1.32578 2.78257 -1.34611 0.67534 -1.46937 0.67274 2.70695 2.71778 -1.42329 0.61092 0.69884 2.84095 -1.40802 3.09521 -0.07908 0.00200 3.11090 -3.09686 0.02731 -0.00229 3.12188 0.00002 3.13434 -3.10862 0.02570 0.00053 3.13784 -3.12344 0.01387 3.14120 -0.00170 0.00690 -3.13600 -3.14149 0.00141 0.00439 -3.13590 0.00001 0.00002 0.00009 -0.00008 0.00005 -0.00008 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00006 0.00019 0.00011 0.00008 -0.00055 -0.00046 -0.00053 -0.00060 -0.00052 -0.00058 -0.00054 -0.00046 -0.00052 0.00019 0.00024 0.00010 0.00029 0.00034 0.00020 0.00027 0.00031 0.00018 -0.00018 -0.00018 -0.00001 -0.00001 0.00019 0.00020 0.00002 0.00003 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00006 0.00006 0.00022 -0.00032 0.00031 -0.00017 -0.00017 -0.00009 0.00019 0.00006 -0.00008 0.00008 -0.00006 -0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00006 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00015 -0.00026 0.00000 0.00003 -0.00026 0.00040 -0.00003 0.00000 0.00004 -0.00026 0.00007 0.00021 0.00030 0.00008 -0.00008 -0.00025 0.00000 0.00018 0.00005 0.00003 0.00000 -0.00017 0.00002 0.00017 0.00007 -0.00007 -0.00001 -0.00009 -0.00001 0.00010 -0.00015 0.00016 0.00001 0.00007 0.00001 -0.00003 -0.00010 0.00004 0.00001 -0.00018 0.00021 -0.00009 0.00010 -0.00003 0.00000 0.00005 0.00000 -0.00004 0.00008 -0.00009 0.00000 -0.00013 0.00016 -0.00003 0.00010 -0.00016 0.00005 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00003 -0.00097 0.00002 -0.00092 -0.00013 -0.00107 -0.00182 -0.00190 -0.00179 -0.00187 -0.00189 -0.00197 0.00016 -0.00044 0.00020 -0.00040 0.00184 0.00168 0.00162 0.00182 0.00166 0.00160 -0.00190 -0.00204 -0.00201 -0.00189 -0.00203 -0.00200 -0.00087 -0.00069 -0.00027 -0.00010 -0.00019 -0.00036 0.00094 0.00076 -0.00039 -0.00041 -0.00032 -0.00050 -0.00052 -0.00042 -0.00040 -0.00041 -0.00032 -0.00001 0.00028 0.00021 0.00012 0.00041 0.00034 0.00008 0.00036 0.00030 0.00091 0.00083 0.00083 0.00095 0.00087 0.00087 0.00096 0.00087 0.00087 -0.00086 -0.00064 -0.00060 -0.00107 -0.00085 -0.00081 -0.00105 -0.00082 -0.00078 0.00029 0.00038 0.00037 0.00030 0.00040 0.00039 0.00033 0.00042 0.00041 -0.00011 -0.00015 -0.00001 -0.00006 0.00015 0.00029 0.00007 0.00020 -0.00005 -0.00002 -0.00001 0.00003 -0.00006 -0.00006 -0.00019 -0.00019 0.00009 0.00006 0.00006 0.00002 -0.00004 0.00000 -0.00004 0.00000 3.43586 3.05200 3.07664 3.48629 3.56338 2.37989 2.65517 2.80676 2.81148 2.64426 1.94943 2.67134 1.94149 2.92411 2.93032 2.09824 2.09427 2.92390 2.09798 2.09434 2.91749 2.09250 2.09239 2.93722 2.09422 2.09840 2.11708 2.09179 2.09265 2.08497 2.65322 2.65340 2.67018 2.06549 2.66964 2.06839 2.66587 2.06549 2.66497 2.06564 2.11832 1.92701 1.92124 1.75663 1.88645 1.82828 1.94331 1.99689 2.11188 2.10884 2.08546 2.08811 2.12188 1.93361 2.17975 2.02068 1.90795 1.88714 1.88997 1.89780 1.85324 2.01064 1.90262 1.89332 1.88594 1.90946 1.85576 1.99833 1.93627 1.88870 1.91956 1.86098 1.85240 1.97305 1.89359 1.92892 1.88613 1.92355 1.85396 1.99779 1.93034 1.87182 1.88027 1.91766 1.86153 2.04176 1.88568 1.83877 1.89942 1.93301 1.85591 2.18832 2.13151 1.96331 2.08290 2.02814 2.17121 2.04960 2.11011 2.12300 2.05554 2.10420 2.12332 2.07794 2.10028 2.10495 2.07236 2.10545 2.10537 2.07268 2.07077 2.13974 0.79833 -2.03044 3.05730 0.22853 -1.26945 2.18496 -0.67145 2.42556 -3.02107 0.07594 1.40023 -1.78594 2.04391 -1.05526 -1.76635 1.41767 2.91348 0.78587 -1.23757 0.49082 -1.63679 2.62295 -1.59449 2.53943 0.56127 0.80797 -1.34130 2.96373 0.18208 -2.94978 -3.00201 0.14932 0.40071 -2.75026 -3.09927 0.03295 -0.96342 1.15948 -3.10990 1.17605 -2.98423 -0.97042 -3.09682 -0.97393 1.03988 1.31231 -0.87288 -2.89834 -0.83665 -3.02183 1.23589 -2.84314 1.25486 -0.77061 1.14756 -3.04388 -1.01776 -0.98432 1.10741 3.13354 -2.99776 -0.90602 1.12010 -1.41357 0.74117 2.76266 0.78037 2.93511 -1.32659 2.78152 -1.34693 0.67456 -1.46909 0.67312 2.70732 2.71809 -1.42290 0.61131 0.69917 2.84138 -1.40761 3.09510 -0.07923 0.00199 3.11085 -3.09671 0.02760 -0.00222 3.12209 -0.00003 3.13433 -3.10863 0.02573 0.00047 3.13778 -3.12363 0.01367 3.14129 -0.00164 0.00696 -3.13597 -3.14152 0.00141 0.00436 -3.13590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000013 0.007453 0.002011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.974699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 4 5 8 16 15 7 13 14 15 34 15 35 10 11 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 17 18 19 36 20 37 21 38 21 39 1.8181 1.615 1.628 1.845 1.8855 1.2595 1.4051 1.4853 1.4877 1.3993 1.0316 1.4136 1.0274 1.5474 1.5506 1.1103 1.1082 1.5473 1.1102 1.1083 1.5439 1.1073 1.1073 1.5543 1.1082 1.1104 1.1203 1.1069 1.1074 1.1033 1.404 1.4041 1.413 1.093 1.4127 1.0945 1.4107 1.093 1.4103 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 7 7 13 6 6 15 2 2 15 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 13 13 26 10 10 10 14 14 28 6 6 6 11 11 30 6 6 6 12 12 32 3 3 7 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 16 8 16 16 13 14 14 15 34 34 15 35 35 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 7 8 8 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 19 20 20 121.3626 110.4244 110.0789 100.6459 108.1005 104.7295 111.3448 114.4131 120.9994 120.8422 119.4844 119.6278 121.5573 110.7831 124.895 115.7906 109.3172 108.1145 108.2841 108.7344 106.183 115.2112 109.0114 108.4695 108.0525 109.408 106.3277 114.5013 110.9407 108.2084 109.9916 106.6171 106.1342 113.0431 108.4942 110.5207 108.0732 110.2092 106.2236 114.4753 110.5881 107.2527 107.7261 109.8755 106.6574 116.9812 108.042 105.3559 108.8243 110.7585 106.3358 125.3887 122.1176 112.4914 119.3354 116.2128 124.398 117.435 120.8986 121.6389 117.7745 120.5635 121.6542 119.0586 120.3377 120.6024 118.739 120.6327 120.6278 118.7579 118.6473 122.5947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 4 5 5 16 16 4 4 5 5 8 8 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 6 6 34 34 2 2 35 35 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 2 2 18 18 2 2 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 8 8 8 16 16 16 16 16 16 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 15 35 15 35 15 35 17 18 17 18 17 18 15 34 15 34 11 30 31 11 30 31 12 32 33 12 32 33 3 8 3 8 3 7 3 7 12 24 25 12 24 25 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179.7849 -178.96 0.7944 179.9775 -0.0973 0.3953 -179.6795 -179.9939 0.0808 0.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.6753999999998 AuxInfo=1/0/N:9,10,11,12,19,20,17,18,13,14,21,16,15,1,7,8,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSO1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s6s11;s6s12;s3s7s8;s2;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.209581 0.000000 6.203836 2.986647 0.000000 6.862156 1.435372 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5.199996 4.257478 2.497921 7.268506 6.099136 3.887350 10.295209 10.544958 9.274297 9.424969 7.783833 8.356674 4.984239 2.175457 3.463759 1.094543 3.943900 2.194693 3.435712 10.144341 11.288131 11.006840 11.384451 9.508588 9.585270 9.977069 9.055057 7.810362 7.250804 8.968720 7.972204 6.217132 4.092701 4.349814 0.000000 2.915981 5.028472 4.526923 5.278008 6.244452 7.108782 6.722749 5.648480 10.109632 10.285173 8.758269 9.458927 7.755807 7.948035 5.469947 3.408223 2.179758 3.942785 1.093015 3.459477 2.180546 10.485430 10.886206 10.239953 11.349606 8.406665 9.056269 9.965485 9.673335 8.445569 7.066742 7.926185 7.625282 7.517938 6.571881 2.538555 5.036887 0.000000 2.913374 4.986742 6.455345 6.119872 5.004676 8.689357 7.772913 5.861948 11.635025 12.054025 10.390121 11.107240 9.034629 9.876129 6.602397 3.413270 3.950059 2.182713 3.459801 1.093094 2.180451 11.597576 12.519969 12.388631 12.995178 10.494138 10.523068 11.745981 10.878568 9.234313 8.263097 10.279134 9.600044 8.092667 6.256892 5.042523 2.544124 4.354425 0.000000 0.4452625 0.0990365 0.0872041 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= 242 242 242 242 243 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 72124 LenC2= 11568 LenP2D= 35325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.41D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1751.89981808259 -1751.67510206140 0.224716021186 -1752.34439519042 -0.669293129014 -1752.34195688094 0.002438309481 -1752.52882951244 -0.186872631500 -1752.62986328314 -0.101033770705 -1752.63282433541 -0.002961052273 -1752.63354275058 -0.000718415164 -1752.63362171728 -0.000078966706 -1752.63362509317 -0.000003375885 -1752.63376998353 -0.000144890359 -1752.63376981742 0.000000166110 -1752.63377045547 -0.000000638057 -1752.63377079625 -0.000000340773 -1752.63377083889 -0.000000042638 -1752.63377084278 -0.000000003896 -1752.63377084340 -0.000000000617 -1752.63377084340 -0.000000000005 -1752.63377084339 0.000000000012 -1752.63377084 19 1.748009097858e+03 -8.133194102071e+03 2.628914506213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76571177e+00 7.01535086e-01 1.39862626e+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 17 16 8 8 8 7 7 7 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 1 1 1 1 1 -0.018320206 0.037869011 0.011807362 0.059842977 0.081756533 0.060340064 -0.010641894 0.045242574 -0.039599983 -0.008205112 -0.021155357 -0.194701636 -0.063574538 -0.129089321 0.109205737 0.015990123 0.009802118 -0.000097377 -0.026601099 -0.018210904 -0.003911239 0.053973406 0.003346635 0.016874256 0.007720150 0.008181732 0.000549034 0.006711711 0.002931441 0.008061157 -0.001414459 0.004962041 -0.003501902 0.003837957 -0.003444427 0.006753858 -0.013021622 0.005816529 -0.019107266 -0.000558777 -0.002181477 -0.012829084 0.016525201 -0.042214296 0.042041407 -0.024154315 0.056397556 0.016495081 0.007219021 0.002537772 -0.019606211 -0.000219982 -0.015963017 0.010466285 0.003354024 -0.001604621 -0.006335889 -0.001422619 -0.001448318 0.002555271 0.007559484 -0.017843775 -0.002824817 -0.001508662 -0.000576460 -0.000117151 0.001245618 -0.000345641 0.000060511 -0.000277485 -0.001213626 -0.001694681 -0.000196301 0.000641622 0.000474735 -0.000608813 0.000442794 -0.000658090 -0.001174918 -0.001591665 0.001599650 0.001154964 -0.000728984 -0.000601804 -0.001308617 -0.000102866 -0.000287629 0.002087630 -0.004020261 0.001055744 0.007751838 -0.000990773 0.008736036 -0.001624803 -0.003172332 0.007513326 -0.004508440 0.002145715 -0.001746559 -0.001427935 0.003418979 0.000497740 -0.008731749 -0.001132271 -0.001857081 -0.004824553 -0.000696635 0.005482780 0.000767587 0.000686485 -0.002007557 -0.000128261 0.001292512 -0.000805153 -0.001286531 0.000254980 0.001721079 0.194701636 0.030079847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1752.72482624645 -1752.72491025895 -0.000084012500 -1752.72489645237 0.000013806578 -1752.72491111268 -0.000014660316 -1752.72530834375 -0.000397231068 -1752.72530806020 0.000000283549 -1752.72530808451 -0.000000024309 -1752.72530923821 -0.000001153692 -1752.72530969257 -0.000000454361 -1752.72530969608 -0.000000003518 -1752.72530969750 -0.000000001414 -1752.72530969759 -0.000000000089 -1752.72530969768 -0.000000000093 -1752.72530969758 0.000000000097 -1752.72530970 14 1.746107628595e+03 -7.963907819362e+03 2.545778391704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719384 -88.322967 -18.778982 -18.775723 -18.742880 -14.060053 -14.050883 -14.031448 -10.043985 -9.992036 -9.973186 -9.949666 -9.945845 -9.945395 -9.943730 -9.934219 -9.927082 -9.906124 -9.901898 -9.901558 -9.900337 -9.198381 -7.912948 -7.024236 -7.010460 -7.009907 -5.932513 -5.931788 -5.929998 -0.996659 -0.973174 -0.915539 -0.895560 -0.845573 -0.835319 -0.789988 -0.775678 -0.724817 -0.717822 -0.711583 -0.706888 -0.648721 -0.620419 -0.612732 -0.591439 -0.575679 -0.552826 -0.535297 -0.525962 -0.513042 -0.507316 -0.479030 -0.462102 -0.453401 -0.447402 -0.440293 -0.425417 -0.419933 -0.415138 -0.406360 -0.393781 -0.389922 -0.380456 -0.375776 -0.372778 -0.367960 -0.362125 -0.349601 -0.346136 -0.344768 -0.328573 -0.315246 -0.309684 -0.290708 -0.287517 -0.284269 -0.282388 -0.277015 -0.264642 -0.261395 -0.256502 -0.254085 -0.246457 -0.240267 -0.233219 -0.225379 -0.181781 -0.102775 -0.087433 -0.072299 -0.037719 -0.029034 -0.022175 -0.002175 0.016993 0.030476 0.068622 0.070642 0.076759 0.084045 0.089070 0.098308 0.102479 0.106025 0.112100 0.116506 0.127803 0.132108 0.135831 0.140208 0.144478 0.152039 0.157564 0.164015 0.172517 0.181262 0.182668 0.189463 0.189858 0.194358 0.202615 0.212431 0.217316 0.230821 0.239406 0.243091 0.251153 0.277018 0.278319 0.281860 0.287826 0.294420 0.300350 0.304270 0.306722 0.308894 0.314913 0.317728 0.322280 0.327758 0.337988 0.344549 0.349828 0.357913 0.361383 0.364829 0.367383 0.375848 0.377882 0.384109 0.387805 0.390857 0.399632 0.409844 0.413596 0.418852 0.437278 0.447275 0.461907 0.466140 0.471176 0.474270 0.482228 0.495959 0.499143 0.503061 0.515459 0.528218 0.556162 0.576193 0.580406 0.584607 0.597808 0.610518 0.617605 0.625583 0.641171 0.658848 0.667123 0.675297 0.688139 0.705165 0.720803 0.737229 0.740012 0.753722 0.773556 0.783341 0.789234 0.793124 0.809375 0.811241 0.843159 0.846303 0.853609 0.871836 0.882468 0.902881 0.920866 0.930295 0.941580 0.948619 0.960112 0.973873 0.978367 0.999256 1.006518 1.010064 1.028359 1.043137 1.062104 1.090975 1.100521 1.102742 1.117141 1.126485 1.150516 1.153328 1.170913 1.174422 1.202723 1.225272 1.247957 1.290025 1.318596 1.380463 1.420218 1.426189 1.433833 1.479815 1.544692 1.577260 1.706956 5.041789 5.076832 5.124730 5.858913 5.891272 5.893638 7.362753 8.787869 22.236026 22.339319 22.456308 22.480615 22.538195 22.551733 22.574270 22.595104 22.629686 22.659298 22.666093 22.674933 22.742458 31.417890 31.476304 31.518440 41.417686 41.443543 41.549347 191.604161 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10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74384 1.22401 0.97468 1.01031 1.09028 0.92825 1.79336 1.79136 1.80269 0.22814 0.22834 0.22729 0.80274 0.77684 0.92286 0.78415 0.74927 0.95437 0.74105 1.22736 0.97801 1.00488 1.14678 0.58240 1.79571 1.79736 1.79701 0.21020 0.20908 0.20757 0.67426 0.70368 0.71589 0.48265 0.47111 0.25425 1.13251 0.85920 0.97345 0.85161 1.25571 1.08596 1.04456 0.41411 0.38002 0.26751 1.13289 0.85885 0.98435 1.01765 1.20732 1.12366 0.92459 0.47266 0.42627 0.33256 1.13286 0.85889 0.97956 1.01357 1.19045 1.15774 0.91702 0.48870 0.46106 0.34799 1.15931 0.83098 0.82961 0.71888 0.99826 0.96229 1.05402 0.15436 0.12894 0.16549 1.15914 0.83120 0.82288 0.70176 0.94156 1.09684 1.05700 0.15307 0.34835 0.28294 1.15938 0.83094 0.82256 0.82370 0.95161 1.10436 0.98405 0.30399 0.43011 0.26645 1.17432 0.81426 0.72547 0.61482 0.87608 0.88097 0.89119 0.12177 0.12197 0.17182 1.17432 0.81426 0.72504 0.61769 0.88816 0.86460 0.89642 0.15549 0.09339 0.17744 1.17428 0.81424 0.72374 0.62708 0.84882 0.89177 0.92120 0.05287 0.15301 0.18330 1.17431 0.81424 0.72584 0.61197 0.86149 0.88594 0.90636 0.06488 0.14600 0.17997 1.17437 0.81421 0.73607 0.61292 0.91576 0.84834 0.85574 0.14617 0.11581 0.13282 1.17436 0.81420 0.73577 0.62735 0.85855 0.90859 0.85541 0.09869 0.19753 0.12427 1.17453 0.81452 0.80009 0.10068 0.83995 0.79651 0.84536 0.03351 0.11553 0.06177 1.17445 0.81392 0.75335 0.56155 0.83324 0.80953 0.92812 0.09324 0.06778 0.01504 1.17441 0.81403 0.76286 0.53336 0.88603 0.82689 0.89283 0.13351 0.03836 0.09692 1.17439 0.81407 0.75724 0.54509 0.84020 0.85807 0.91398 0.04033 0.12395 0.17935 1.17438 0.81409 0.75553 0.52731 0.84575 0.86173 0.90734 0.02447 0.15254 0.14269 1.17438 0.81411 0.75492 0.52051 0.88248 0.84318 0.88962 0.17642 0.06694 0.06333 1.17453 0.81399 0.75629 0.63399 0.81549 0.78816 0.92171 0.07085 0.08322 0.03774 0.51345 0.29555 0.51479 0.27844 0.51327 0.28798 0.51467 0.27892 0.51140 0.27271 0.51313 0.28270 0.51266 0.28158 0.51264 0.29617 0.51291 0.32061 0.51540 0.25082 0.51461 0.27201 0.51360 0.24525 0.49339 0.24227 0.48139 0.17938 0.50065 0.18245 0.50436 0.19630 0.50923 0.22074 0.50958 0.22172 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 Cl S O O O N N N 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 H H H H H -0.032773 1.000753 -0.264632 -0.480799 -0.547858 -0.002137 -0.394732 -0.677152 -0.392661 -0.406798 -0.390315 -0.371007 -0.352214 -0.394707 0.417555 -0.050230 -0.159210 -0.246659 -0.205844 -0.185886 -0.095976 0.190999 0.206769 0.198748 0.206414 0.215892 0.204168 0.205768 0.191185 0.166483 0.233775 0.213373 0.241152 0.264346 0.339235 0.316899 0.299345 0.270033 0.268699 0.00000 1.78945285e+00 1.16327410e+00 1.16854536e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5483 2.9567 2.9701 6.1848 -120.9572 -154.5015 -135.4799 -6.3328 1.2893 -1.4352 16.0223 -17.5220 1.4996 -6.3328 1.2893 -1.4352 225.1406 35.9603 -21.6514 110.9186 2.8411 18.0731 48.5915 8.1647 -10.0415 -5.6749 -12628.8319 -2452.0083 -755.4686 193.3530 -379.8845 -6.1958 164.0114 -130.2733 127.1972 -2622.5748 -2184.0834 -542.9613 78.6710 -6.8649 -43.8749 0 -1752.7253097 3.113E-9 2.497E-5 11.9121992,-13.0271477,1.1149485,-4.7083069,0.9585546,-1.0670603 C01 [X(C13H18Cl1N3O3S1)] 1.7894529 1.1632741 1.1685454 @ -0.000010643 0.000005314 0.000006541 0.000118563 0.000053449 -0.000026344 0.000041759 -0.000012408 0.000065996 0.000004938 -0.000003825 -0.000028503 -0.000027127 -0.000039319 0.000070927 -0.000048255 0.000049604 -0.000014148 -0.000001376 -0.000009933 0.000044092 -0.000051351 -0.000065168 -0.000031646 0.000010806 -0.000004872 0.000012474 0.000009643 0.000013857 0.000007401 -0.000005378 0.000021929 0.000001683 -0.000020907 0.000011209 -0.000005319 -0.000010504 -0.000037147 0.000011527 0.000058315 -0.000026927 -0.000003218 -0.000018584 0.000017788 -0.000084486 -0.000048971 0.000035238 -0.000014860 0.000015025 -0.000000404 0.000007078 0.000002698 -0.000031494 -0.000007191 -0.000015818 0.000014274 0.000000108 -0.000009684 0.000001260 -0.000001701 0.000018448 -0.000019981 0.000009349 0.000000610 -0.000002208 0.000000736 -0.000005001 0.000003061 0.000016163 0.000001800 0.000014525 0.000000003 -0.000006866 -0.000001236 -0.000010155 -0.000004364 0.000000039 0.000010664 -0.000002785 -0.000001005 0.000001397 0.000000385 0.000008095 -0.000009778 0.000002812 0.000000892 -0.000002253 0.000004525 -0.000001945 0.000010312 -0.000004182 -0.000007280 0.000014907 -0.000015048 0.000006754 -0.000000907 0.000002959 0.000006624 -0.000001817 0.000011291 0.000017061 -0.000029833 -0.000003731 -0.000000523 -0.000021150 0.000000203 0.000005528 -0.000000748 0.000006143 -0.000010566 -0.000004788 -0.000000092 0.000003654 0.000006752 -0.000000255 -0.000013914 0.000000734 313.6753999999998 AuxInfo=1/0/N:9,10,11,12,19,20,17,18,13,14,21,16,15,1,7,8,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSO1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s6s11;s6s12;s3s7s8;s2;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000219111 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H18ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.6753999999998 0 1 AuxInfo=1/0/N:9,10,11,12,19,20,17,18,13,14,21,16,15,1,7,8,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSO1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s6s11;s6s12;s3s7s8;s2;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31619.inp" -scrdir="/scratch/" chk=000219111-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 000219111 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 35 32 16 16 16 14 14 14 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 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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 (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| 0.000533 0.000125 0.099140 0.027536 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.016188e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.2964663706 262 600 262 87 87 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 39 39 39 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 0 313.6753999999998 AuxInfo=1/0/N:9,10,11,12,19,20,17,18,13,14,21,16,15,1,7,8,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSO1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s6s11;s6s12;s3s7s8;s2;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.447114 0.000000 6.794368 3.133126 0.000000 7.160192 1.615015 3.294962 0.000000 7.090389 1.627971 4.597829 2.827597 0.000000 9.179741 5.272287 2.861916 5.544583 6.309529 0.000000 8.629149 4.048997 2.363341 4.485834 4.954639 1.405144 0.000000 7.193548 1.845034 2.340412 2.844666 2.676607 3.651304 2.338673 0.000000 12.049676 8.490734 6.154884 8.785292 9.316421 3.327273 4.445277 6.745946 0.000000 12.470721 8.394229 6.091062 8.418216 9.286994 3.382213 4.457096 6.773207 1.547400 0.000000 10.633063 7.664579 5.127809 8.063967 8.599122 2.547502 3.770797 5.958797 1.550646 2.624289 0.000000 11.692274 7.095257 5.051398 7.024973 7.973474 2.593714 3.365425 5.563549 2.613062 1.547251 3.158743 0.000000 9.535127 6.217972 3.946473 6.756296 7.084236 1.485321 2.387452 4.469733 2.602621 3.334293 1.543859 3.139471 0.000000 10.267437 6.026527 3.625897 5.928123 7.119648 1.487669 2.432192 4.587507 3.206346 2.587022 2.965727 1.554342 2.587552 0.000000 7.415390 2.851701 1.259475 3.333096 4.022179 2.438923 1.399254 1.413567 5.712318 5.697719 4.841178 4.564099 3.458849 3.377091 0.000000 4.563248 1.885497 3.384500 2.873017 2.848281 5.918607 4.926493 2.954363 9.154267 9.258258 8.064253 8.134990 6.674270 6.869448 3.586256 0.000000 4.103000 2.849617 3.065540 3.266633 4.139257 5.830413 5.113346 3.633944 9.065968 9.137466 7.877248 8.102569 6.641438 6.690197 3.743573 1.404027 0.000000 4.098964 2.804556 4.630412 4.017498 3.027159 6.940820 5.897192 3.817291 10.050800 10.293325 8.932255 9.215408 7.501875 8.019019 4.665949 1.404136 2.484025 0.000000 2.786362 4.155227 4.189998 4.624021 5.248100 6.830662 6.252206 4.889505 9.931477 10.126670 8.622772 9.215400 7.475341 7.760319 4.945501 2.407470 1.412981 2.849898 0.000000 2.784413 4.126869 5.437845 5.181604 4.429746 7.797394 6.906731 5.028474 10.835147 11.177394 9.593279 10.204632 8.247261 8.927901 5.674645 2.411646 2.857099 1.412701 2.474350 0.000000 1.818145 4.629221 5.229485 5.398113 5.336884 7.724315 7.034028 5.442201 10.758801 11.078154 9.430975 10.179597 8.213288 8.788373 5.763312 2.745104 2.433724 2.429069 1.410729 1.410252 0.000000 12.260825 8.456348 6.448447 8.881950 9.100823 3.614283 4.457430 6.650555 1.110344 2.182666 2.172026 2.924890 2.747475 3.699201 5.805026 9.216118 9.293056 10.013687 10.199376 10.858103 10.922064 0.000000 12.806511 9.549798 7.109863 9.840245 10.394063 4.341119 5.516311 7.808607 1.108249 2.165422 2.176378 3.538770 3.518538 4.165229 6.746289 10.132861 9.980853 11.014820 10.772608 11.733942 11.601292 1.773978 0.000000 12.561105 8.794890 6.245040 8.688689 9.831844 3.757379 4.975464 7.271827 2.178581 1.110192 2.925046 2.165903 3.841036 2.782044 6.069878 9.549031 9.268312 10.656308 10.197036 11.469102 11.236837 3.090922 2.458957 0.000000 13.518993 9.201265 7.077830 9.201890 9.993062 4.370983 5.309483 7.577119 2.170109 1.108295 3.550977 2.182188 4.272813 3.531088 6.598536 10.182076 10.130753 11.198181 11.160838 12.134860 12.094244 2.468104 2.474932 1.775574 0.000000 10.460354 7.799941 4.980715 8.042936 8.901858 2.711729 4.080528 6.226398 2.204074 2.832306 1.107298 3.367632 2.185982 2.877939 4.961432 8.088119 7.714455 9.051677 8.401166 9.639841 9.322348 3.100313 2.607023 2.704884 3.854199 0.000000 10.713359 8.265171 5.791468 8.813368 9.135523 3.430595 4.523842 6.547300 2.168765 3.535050 1.107259 4.217967 2.141785 4.047911 5.514501 8.498986 8.318267 9.245247 8.932645 9.799142 9.635541 2.555018 2.387120 3.816205 4.325344 1.770183 0.000000 12.323628 7.461907 5.561849 7.170743 8.349645 3.469101 4.085702 6.095523 3.540679 2.170241 4.195404 1.108212 4.211602 2.170919 5.143988 8.625980 8.573956 9.772745 9.743657 10.810221 10.771470 3.869686 4.327577 2.501109 2.446001 4.261290 5.262616 0.000000 11.731725 6.823113 5.188000 6.908391 7.498566 2.748701 3.139193 5.216431 2.872512 2.198085 3.472195 1.110424 3.140576 2.200340 4.447050 7.989965 8.147861 8.969462 9.308881 10.033828 10.161063 2.748409 3.877454 3.097083 2.556850 3.970898 4.423018 1.774484 0.000000 10.040232 6.345876 4.555598 7.011907 6.973520 2.152099 2.566088 4.512957 2.701935 3.515629 2.166050 3.280764 1.120299 3.147265 3.787314 6.971703 7.152249 7.682925 8.044849 8.519133 8.661556 2.376399 3.651087 4.281436 4.246441 3.085298 2.570409 4.357950 2.907446 0.000000 8.664908 6.024122 3.765726 6.728135 6.903320 2.099213 2.708399 4.353569 3.517789 4.380847 2.184207 4.203067 1.106918 3.426131 3.412398 6.185924 6.111588 6.908903 6.794047 7.517656 7.444985 3.654149 4.285318 4.779581 5.338235 2.631575 2.342801 5.248038 4.203367 1.786413 0.000000 10.364105 6.689075 3.953490 6.501427 7.915242 2.111851 3.283952 5.353857 3.290008 2.669862 2.919228 2.180151 2.975179 1.107383 4.023527 7.323866 6.939271 8.516342 7.889956 9.303023 9.000351 4.059430 4.046088 2.417710 3.688012 2.428008 3.966201 2.640278 3.088560 3.773798 3.683096 0.000000 10.044126 5.422440 3.263554 5.095797 6.566821 2.073594 2.457554 4.211525 4.278427 3.501998 4.037392 2.202031 3.449120 1.103319 3.079926 6.410029 6.242880 7.637540 7.410871 8.615094 8.489718 4.692896 5.241840 3.640336 4.317898 3.897992 5.098833 2.373624 2.688124 3.937230 4.158496 1.769438 0.000000 9.242679 4.255674 3.262583 4.806098 4.842374 2.113210 1.031638 2.489212 4.534525 4.560018 4.120281 3.430035 2.741211 2.942968 2.109369 5.359351 5.772235 6.195314 6.947595 7.302601 7.605718 4.304070 5.630927 5.266495 5.252049 4.641329 4.828826 4.131020 2.871807 2.474008 3.181993 3.942804 2.984971 0.000000 7.886181 2.409358 3.283026 3.491602 2.605993 3.967390 2.576456 1.027423 6.762230 6.834515 6.126026 5.626925 4.609342 4.901836 2.171509 3.674312 4.544125 4.278465 5.752990 5.547893 6.148300 6.500826 7.838569 7.469548 7.535486 6.557281 6.679290 6.175107 5.085326 4.397531 4.580436 5.794128 4.601431 2.296339 0.000000 4.979566 2.975643 2.410594 2.948269 4.501025 5.259081 4.671937 3.550318 8.510373 8.448568 7.374639 7.397776 6.229077 5.941957 3.330156 2.177625 1.093003 3.464656 2.193499 3.949477 3.437648 8.827753 9.419187 8.499468 9.445691 7.114108 7.918522 7.793552 7.550451 6.835032 5.822670 6.117998 5.427940 5.433023 4.551534 0.000000 4.978809 2.892445 5.199996 4.257479 2.497921 7.268506 6.099136 3.887350 10.295209 10.544958 9.274297 9.424970 7.783833 8.356674 4.984239 2.175457 3.463759 1.094542 3.943899 2.194693 3.435712 10.144341 11.288131 11.006840 11.384451 9.508588 9.585270 9.977069 9.055057 7.810362 7.250804 8.968720 7.972205 6.217132 4.092700 4.349814 0.000000 2.915982 5.028472 4.526924 5.278008 6.244452 7.108782 6.722749 5.648480 10.109632 10.285172 8.758268 9.458927 7.755808 7.948035 5.469947 3.408224 2.179759 3.942786 1.093016 3.459478 2.180547 10.485430 10.886207 10.239952 11.349606 8.406665 9.056269 9.965485 9.673334 8.445569 7.066742 7.926185 7.625282 7.517938 6.571881 2.538555 5.036888 0.000000 2.913374 4.986742 6.455345 6.119872 5.004676 8.689357 7.772913 5.861947 11.635025 12.054025 10.390121 11.107240 9.034629 9.876128 6.602397 3.413271 3.950059 2.182713 3.459801 1.093093 2.180450 11.597576 12.519969 12.388631 12.995178 10.494139 10.523068 11.745980 10.878568 9.234313 8.263097 10.279134 9.600044 8.092667 6.256892 5.042523 2.544123 4.354425 0.000000 C13H18ClN3O3S 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 0 313.6753999999998 AuxInfo=1/0/N:9,10,11,12,19,20,17,18,13,14,21,16,15,1,7,8,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSO1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s6s11;s6s12;s3s7s8;s2;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4452625 0.0990365 0.0872041 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= 14535 NPrTT= 72124 LenC2= 11568 LenP2D= 35325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.41D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 238 239 239 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1751.94086905527 -1751.16253390897 0.778335146305 -1752.14634976140 -0.983815852431 -1752.25247819346 -0.106128432057 -1752.57758294761 -0.325104754149 -1752.69991186254 -0.122328914934 -1752.71841558681 -0.018503724274 -1752.72445962864 -0.006044041831 -1752.72510270640 -0.000643077751 -1752.72526836433 -0.000165657933 -1752.72527820574 -0.000009841416 -1752.72516171975 0.000116485991 -1752.72516231207 -0.000000592320 -1752.72516167391 0.000000638164 -1752.72516279758 -0.000001123668 -1752.72516303267 -0.000000235092 -1752.72516304923 -0.000000016563 -1752.72516305042 -0.000000001190 -1752.72516305060 -0.000000000182 -1752.72516305061 -0.000000000001 -1752.72516305057 0.000000000032 -1752.72516305 21 1.746108219335e+03 -7.963908361252e+03 2.545778512496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629109. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.81D+02 6.37D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.39D+02 2.49D+00. 117 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 8.80D-01 1.75D-01. 117 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.10D-03 3.87D-03. 85 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.95D-07 4.28D-05. 12 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.71D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 5.41D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 568 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.915 22.744 198.427 12.228 -13.985 165.380 390.989 47.405 373.178 37.034 -58.251 389.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3324.900S 2017-11-28T10:39:27.000+01:00 -100.71938 -88.32296 -18.77898 -18.77572 -18.74286 -14.06005 -14.05087 -14.03146 -10.04398 -9.99204 -9.97319 -9.94967 -9.94585 -9.94540 -9.94373 -9.93421 -9.92709 -9.90612 -9.90189 -9.90154 -9.90032 -9.19838 -7.91294 -7.02423 -7.01046 -7.00990 -5.93251 -5.93178 -5.92999 -0.99666 -0.97317 -0.91554 -0.89556 -0.84557 -0.83532 -0.78999 -0.77568 -0.72481 -0.71783 -0.71158 -0.70689 -0.64872 -0.62042 -0.61274 -0.59144 -0.57568 -0.55283 -0.53530 -0.52596 -0.51304 -0.50731 -0.47903 -0.46210 -0.45340 -0.44740 -0.44029 -0.42542 -0.41992 -0.41514 -0.40636 -0.39378 -0.38991 -0.38046 -0.37578 -0.37278 -0.36796 -0.36213 -0.34960 -0.34614 -0.34477 -0.32858 -0.31525 -0.30969 -0.29071 -0.28751 -0.28426 -0.28239 -0.27701 -0.26464 -0.26139 -0.25650 -0.25408 -0.24645 -0.24026 -0.23322 -0.22537 -0.18178 -0.10278 -0.08743 -0.07230 -0.03771 -0.02903 -0.02217 -0.00216 0.01701 0.03048 0.06862 0.07065 0.07676 0.08405 0.08907 0.09831 0.10248 0.10604 0.11210 0.11650 0.12780 0.13210 0.13583 0.14021 0.14448 0.15204 0.15757 0.16403 0.17253 0.18126 0.18268 0.18947 0.18985 0.19435 0.20262 0.21244 0.21731 0.23079 0.23940 0.24307 0.25107 0.27702 0.27832 0.28186 0.28783 0.29442 0.30039 0.30430 0.30674 0.30890 0.31490 0.31774 0.32226 0.32776 0.33808 0.34456 0.34986 0.35790 0.36141 0.36484 0.36740 0.37584 0.37788 0.38411 0.38782 0.39085 0.39965 0.40986 0.41360 0.41887 0.43727 0.44728 0.46191 0.46618 0.47119 0.47428 0.48223 0.49595 0.49915 0.50306 0.51545 0.52822 0.55615 0.57621 0.58042 0.58462 0.59779 0.61053 0.61761 0.62560 0.64116 0.65884 0.66712 0.67530 0.68815 0.70516 0.72080 0.73722 0.74002 0.75371 0.77355 0.78334 0.78924 0.79316 0.80938 0.81122 0.84316 0.84630 0.85362 0.87185 0.88245 0.90288 0.92087 0.93028 0.94157 0.94861 0.96011 0.97387 0.97837 0.99925 1.00651 1.01005 1.02835 1.04313 1.06208 1.09096 1.10052 1.10274 1.11714 1.12650 1.15053 1.15334 1.17091 1.17443 1.20273 1.22527 1.24796 1.29004 1.31864 1.38045 1.42022 1.42621 1.43384 1.47980 1.54469 1.57728 1.70694 5.04182 5.07684 5.12471 5.85899 5.89128 5.89364 7.36276 8.78787 22.23602 22.33933 22.45631 22.48061 22.53819 22.55174 22.57427 22.59510 22.62969 22.65930 22.66611 22.67494 22.74245 31.41790 31.47631 31.51843 41.41769 41.44355 41.54936 191.60417 217.68707 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 Cl S O O O N N N 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 H H H H H -0.032824 1.000869 -0.264705 -0.480823 -0.547935 -0.002185 -0.394674 -0.677283 -0.392875 -0.406686 -0.390189 -0.370376 -0.352193 -0.395116 0.417710 -0.050050 -0.159293 -0.246802 -0.205817 -0.185979 -0.095845 0.191032 0.206797 0.198677 0.206368 0.215849 0.204147 0.205679 0.190987 0.166502 0.233769 0.213469 0.241214 0.264346 0.339222 0.316902 0.299376 0.270024 0.268711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O N N N C C C C C C C C C C C C C -0.032824 1.000869 -0.264705 -0.480823 -0.547935 -0.002185 -0.130328 -0.338061 0.004954 -0.001641 0.029807 0.026290 0.048078 0.059566 0.417710 -0.050050 0.157609 0.052574 0.064208 0.082732 -0.095845 0.00000 1.80186995e+00 -9.67840182e-01 -1.31808724e+00 2.74915410e+02 2.27443146e+01 1.98427265e+02 1.22281442e+01 -1.39849280e+01 1.65380197e+02 -10.3015 -6.6543 -0.0020 -0.0011 -0.0005 2.9168 10.4675 17.6678 32.4322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2140 17.6487 32.3819 38.4781 43.6505 66.9660 79.7787 95.8563 122.6817 124.4625 146.8444 178.1091 200.6515 210.9814 237.1822 257.3137 272.2010 276.9074 291.1258 317.6800 347.2014 358.4710 372.1324 386.3688 398.2891 409.8981 412.8968 453.3964 480.5137 482.5540 497.4600 522.4375 532.0169 610.2824 648.6902 686.7154 698.0103 701.7015 733.7042 741.0201 803.1785 809.4398 811.1396 815.9094 834.8304 839.4036 856.8519 937.0134 944.3850 957.4299 958.9776 967.0578 971.9549 979.3286 981.3185 1007.4933 1044.6404 1055.8604 1065.8676 1090.4704 1108.8280 1112.0166 1128.1935 1151.1532 1173.8864 1179.7803 1185.8726 1205.8084 1239.8412 1270.6076 1286.1909 1289.4958 1303.9488 1313.6484 1336.3367 1342.3625 1346.6227 1353.8969 1360.8211 1370.5289 1379.3347 1383.8415 1449.7043 1451.4501 1456.5442 1462.0345 1464.1207 1473.0472 1479.7295 1498.7329 1564.9793 1593.9333 1634.1382 2853.1887 2959.1791 2962.0868 2963.1485 2985.5774 2990.3564 3008.4543 3020.5384 3022.1171 3032.3073 3045.9754 3072.9311 3159.0819 3171.8826 3180.7621 3188.0560 3350.7517 3488.6663 4.6779 4.4218 3.7710 5.5715 4.5517 3.5387 8.6421 5.0565 7.7250 8.7985 6.6221 5.8923 3.2223 13.5427 8.0217 2.6651 6.0919 3.7993 4.9540 2.1623 1.5418 3.3121 3.4217 7.3592 3.6335 3.0158 4.0749 2.2014 4.1708 1.5920 3.2325 1.7837 2.8010 7.0871 3.9501 8.2033 4.7779 5.2850 4.1587 4.5766 1.5243 2.6430 3.9173 1.7417 1.3914 2.3607 1.5920 2.4172 1.3825 2.7298 3.9444 2.9236 1.3911 4.5087 2.2652 2.5073 2.6864 2.1181 3.1842 2.0391 1.4073 2.0366 1.8100 1.5448 2.0806 1.1375 1.7239 1.4446 1.4730 1.1783 1.2341 1.3988 1.4967 1.5666 1.3727 1.4375 1.3263 1.4378 1.3531 1.3554 4.1912 5.0207 2.0652 1.0940 1.0953 1.0923 1.1211 1.1761 1.1269 1.2210 6.0155 8.1664 8.1464 1.0722 1.0606 1.0625 1.0656 1.0649 1.0676 1.0879 1.0940 1.0981 1.1006 1.1007 1.0976 1.0898 1.0897 1.0966 1.0979 1.0755 1.0785 0.0003 0.0008 0.0023 0.0049 0.0051 0.0093 0.0324 0.0274 0.0685 0.0803 0.0841 0.1101 0.0764 0.3552 0.2659 0.1040 0.2659 0.1716 0.2474 0.1286 0.1095 0.2508 0.2792 0.6473 0.3396 0.2985 0.4093 0.2666 0.5674 0.2184 0.4713 0.2868 0.4671 1.5552 0.9793 2.2792 1.3715 1.5332 1.3190 1.4806 0.5793 1.0203 1.5186 0.6831 0.5714 0.9800 0.6886 1.2504 0.7265 1.4743 2.1372 1.6109 0.7743 2.5478 1.2852 1.4995 1.7272 1.3913 2.1313 1.4287 1.0195 1.4838 1.3574 1.2061 1.6892 0.9329 1.4284 1.2376 1.3341 1.1208 1.2029 1.3704 1.4994 1.5928 1.4443 1.5261 1.4170 1.5528 1.4763 1.5000 4.6981 5.6649 2.5572 1.3579 1.3690 1.3757 1.4160 1.5035 1.4537 1.6159 8.6804 12.2242 12.8173 5.1425 5.4722 5.4924 5.5126 5.5925 5.6248 5.8012 5.8809 5.9089 5.9627 6.0166 6.1063 6.4080 6.4592 6.5365 6.5745 7.1144 7.7335 0.3958 0.2179 0.0845 0.2147 1.2426 0.1975 3.2416 9.7054 3.8684 7.0970 0.9406 1.2768 5.6341 3.6556 2.9147 0.0555 1.9476 3.5166 7.4775 0.7317 4.9878 14.0562 3.1195 36.9662 48.2962 4.8689 38.4896 22.0191 6.9519 6.6367 42.7360 110.1175 112.0728 0.4937 91.0917 26.5498 19.0174 57.6909 66.4279 0.7222 4.1856 7.1821 130.9286 23.8977 41.9394 8.3396 1.2250 16.3531 1.0108 22.3627 33.0674 47.7683 2.4175 37.5812 14.0372 11.4844 31.2270 6.1889 60.0646 128.8240 6.4150 60.9006 29.3359 5.9290 18.2473 9.7868 8.1460 3.7483 3.1250 4.4704 3.1661 7.9353 160.3161 119.2396 1.0849 0.2328 4.0754 0.0621 0.3935 3.2525 20.4680 4.0240 71.6602 14.8050 2.1271 4.9361 5.7102 53.2237 33.0179 82.4097 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