Gaussian 09 GINC-KIMIK2063 CBGUSER 000292029 EM64L-G09RevD.01 10-Apr-2018 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 270.24169999999987 0 1 AuxInfo=1/0/N:20,19,16,17,18,14,15,11,12,9,10,6,8,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35S1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s8;s8;s2s3s6;s9;s10;s14s15;s11;s12;s17s18;s2;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27196.inp" -scrdir="/scratch/" chk=000292029.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 000292029 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 20 20 20 7 13 20 13 5 6 7 9 10 13 21 22 8 11 12 14 23 15 24 17 25 18 26 16 27 16 28 29 19 30 19 31 32 33 34 35 1.6481 1.3724 1.4559 1.2065 1.462 1.475 1.369 1.402 1.4026 1.5224 1.1214 1.1224 1.4784 1.4036 1.4034 1.3977 1.0886 1.3966 1.0915 1.3964 1.0936 1.3974 1.0911 1.3989 1.0896 1.3994 1.0895 1.089 1.3992 1.089 1.3987 1.0893 1.0893 1.0959 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 4 4 9 4 4 4 13 13 21 1 1 4 7 7 11 5 5 14 5 5 15 8 8 17 8 8 18 2 2 3 9 9 16 10 10 16 14 14 15 11 11 19 12 12 19 17 17 18 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 20 6 7 7 9 10 10 13 21 22 21 22 22 4 8 8 11 12 12 14 23 23 15 24 24 17 25 25 18 26 26 3 6 6 16 27 27 16 28 28 15 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 116.4591 115.5601 120.415 123.7178 118.9709 119.3734 121.6387 115.0376 110.7347 109.2279 107.9698 107.5122 105.9245 119.3549 120.3964 120.2155 120.2068 119.5082 120.2199 118.6653 120.712 120.6077 118.7741 120.172 121.0471 119.7448 119.7911 120.4611 119.6396 120.105 120.2493 122.4627 111.7484 125.7705 120.3881 119.6294 119.9812 120.3044 119.7172 119.9773 120.2288 119.8876 119.882 120.1172 119.8836 119.9981 120.1906 119.7868 120.0198 120.083 119.9621 119.9537 102.3139 109.7091 109.488 112.0704 112.1748 110.7448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 13 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 21 21 22 22 1 1 4 4 7 7 12 12 7 7 11 11 5 5 23 23 5 5 24 24 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 30 30 12 12 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 13 13 20 20 20 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 6 33 34 35 9 10 9 10 13 21 22 13 21 22 1 8 1 8 14 23 14 23 15 24 15 24 2 3 2 3 2 3 11 12 11 12 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 19 30 19 30 19 31 19 31 15 29 15 29 14 29 14 29 18 32 18 32 17 32 17 32 1.2334 179.7573 177.7115 58.586 -63.1418 93.3041 -85.2189 -92.8276 88.6495 75.9505 -161.303 -45.0241 -97.6914 25.0552 141.3341 5.5272 -176.5622 178.8747 -3.2147 -178.3549 3.0445 0.1332 -178.4674 178.3603 -2.5793 -0.1219 178.9385 27.6319 -153.9031 -96.583 81.8819 149.5385 -31.9965 -109.8091 67.2645 72.3023 -110.6241 177.5787 -1.7947 0.5261 -178.8473 -177.9153 1.1928 -0.8421 178.266 0.0667 -179.5111 178.6688 -0.909 -0.0895 179.5297 -179.1414 0.4778 0.0668 -179.5691 179.436 -0.2 0.5672 179.9508 -178.5396 0.844 -0.2758 -179.822 179.3005 -0.2457 0.2873 179.8336 -179.3309 0.2153 -0.3413 -179.938 179.2943 -0.3025 0.022 179.6188 -179.3602 0.2366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10692 LenP2D= 34310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.80D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00356 0.00742 0.00966 0.01430 0.01499 0.01828 0.01876 0.02061 0.02075 0.02082 0.02087 0.02096 0.02099 0.02101 0.02102 0.02107 0.02110 0.02112 0.02113 0.02116 0.02118 0.02132 0.02157 0.02195 0.02942 0.04402 0.04972 0.06155 0.06614 0.10158 0.10359 0.10651 0.14354 0.14750 0.15907 0.15952 0.15998 0.15999 0.16000 0.16000 0.16003 0.16006 0.16009 0.16035 0.16057 0.16117 0.21639 0.21713 0.22006 0.22019 0.22105 0.22290 0.23471 0.23763 0.24635 0.24855 0.24983 0.25054 0.26010 0.27926 0.29411 0.31233 0.31340 0.32049 0.33821 0.34176 0.34278 0.34363 0.34612 0.34647 0.34734 0.34857 0.34868 0.34885 0.34898 0.34919 0.34932 0.34972 0.35294 0.35970 0.36666 0.41367 0.41672 0.41724 0.41778 0.42048 0.44933 0.45333 0.45493 0.45637 0.45858 0.45943 0.46170 0.47050 0.48541 0.50177 0.62165 0.89987 RFO step: Lambda=-2.78789205D-08. 1 2 0.00075569 0.00000033 0.00000023 0.00000004 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 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 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 3.24124 2.62970 2.80918 2.36188 2.75640 2.78961 2.62616 2.66965 2.67043 2.89863 2.08503 2.08802 2.83325 2.68994 2.68442 2.66993 2.07097 2.66614 2.06726 2.66896 2.07028 2.66464 2.06891 2.67122 2.06991 2.67443 2.07017 2.07020 2.67160 2.07088 2.67554 2.07026 2.07056 2.07594 2.08314 2.08360 2.01427 2.00701 2.10275 2.16515 2.09406 2.08428 2.10431 2.01801 1.91129 1.92016 1.88638 1.84516 1.87716 2.13776 2.08527 2.06003 2.11527 2.08799 2.07746 2.08782 2.09462 2.10041 2.08668 2.08069 2.11579 2.09906 2.08564 2.09787 2.10274 2.07114 2.10917 2.15625 1.96754 2.15895 2.09686 2.08930 2.09698 2.09878 2.08929 2.09512 2.09191 2.09528 2.09598 2.10039 2.08757 2.09521 2.09887 2.08928 2.09496 2.08748 2.09820 2.09746 1.82838 1.91688 1.92287 1.94205 1.94434 1.90819 0.03490 -3.13748 -3.12730 1.06864 -1.03429 1.17913 -1.92731 -1.83005 1.34669 1.17359 -2.97416 -0.91452 -2.10577 0.02967 2.08931 0.13171 -2.99235 -2.86495 0.29418 -3.10623 0.06332 -0.00020 -3.11383 3.11074 -0.03987 0.00451 3.13708 0.56703 -2.60541 -1.58161 1.52914 2.69570 -0.47673 -2.20276 0.86253 0.92184 -2.29606 3.06640 -0.03754 0.00066 -3.10328 -3.08904 0.03584 -0.02210 3.10279 -0.00262 -3.13367 3.11092 -0.02013 -0.00602 3.13439 -3.13841 0.00200 0.01901 -3.11703 3.12269 -0.01336 0.02398 -3.13050 -3.10054 0.02817 0.00111 -3.13669 3.13211 -0.00569 0.00324 3.14104 -3.13717 0.00064 -0.01728 3.13529 3.11874 -0.01187 -0.00417 3.12645 -3.13283 -0.00221 0.00003 -0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00009 -0.00016 0.00012 0.00002 0.00005 0.00001 -0.00004 0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00017 0.00001 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0.00001 -0.00004 -0.00001 0.00004 0.00006 0.00008 0.00006 0.00007 0.00005 0.00002 -0.00007 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00006 0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00009 0.00002 -0.00002 0.00005 0.00005 -0.00008 -0.00009 0.00113 0.00120 0.00119 0.00003 0.00012 0.00019 0.00028 -0.00006 -0.00009 -0.00011 -0.00022 -0.00026 -0.00027 -0.00001 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0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00014 0.00011 -0.00025 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00013 -0.00005 0.00002 0.00009 0.00011 0.00005 -0.00015 0.00085 0.00092 0.00090 -0.00065 -0.00062 -0.00025 -0.00022 0.00007 0.00010 -0.00004 -0.00035 -0.00032 -0.00047 0.00022 0.00014 0.00067 0.00059 -0.00002 -0.00001 -0.00006 -0.00004 0.00004 -0.00003 0.00007 0.00001 -0.00124 -0.00144 -0.00129 -0.00148 -0.00119 -0.00138 -0.00091 -0.00092 -0.00084 -0.00085 0.00005 0.00014 0.00006 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00006 0.00005 0.00001 -0.00007 -0.00003 -0.00015 -0.00012 -0.00003 -0.00005 -0.00004 -0.00005 0.00006 0.00001 0.00003 -0.00002 -0.00005 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00004 0.00005 0.00006 3.24135 2.62947 2.80935 2.36190 2.75645 2.78961 2.62612 2.66965 2.67039 2.89858 2.08503 2.08802 2.83322 2.68997 2.68441 2.66993 2.07097 2.66616 2.06726 2.66892 2.07031 2.66464 2.06892 2.67124 2.06992 2.67443 2.07017 2.07021 2.67163 2.07089 2.67553 2.07026 2.07056 2.07594 2.08314 2.08359 2.01424 2.00696 2.10272 2.16517 2.09407 2.08423 2.10435 2.01816 1.91128 1.92011 1.88633 1.84521 1.87707 2.13774 2.08537 2.05994 2.11529 2.08800 2.07742 2.08779 2.09463 2.10042 2.08666 2.08071 2.11578 2.09908 2.08565 2.09783 2.10277 2.07112 2.10917 2.15639 1.96765 2.15870 2.09686 2.08933 2.09695 2.09877 2.08928 2.09513 2.09192 2.09526 2.09600 2.10039 2.08758 2.09521 2.09887 2.08927 2.09498 2.08747 2.09820 2.09747 1.82833 1.91674 1.92283 1.94207 1.94442 1.90830 0.03496 -3.13763 -3.12645 1.06956 -1.03338 1.17848 -1.92793 -1.83030 1.34647 1.17366 -2.97406 -0.91456 -2.10612 0.02935 2.08884 0.13193 -2.99220 -2.86428 0.29477 -3.10626 0.06332 -0.00026 -3.11387 3.11077 -0.03990 0.00457 3.13709 0.56578 -2.60685 -1.58289 1.52766 2.69451 -0.47812 -2.20367 0.86161 0.92100 -2.29690 3.06645 -0.03740 0.00072 -3.10314 -3.08905 0.03584 -0.02210 3.10279 -0.00262 -3.13364 3.11090 -0.02012 -0.00603 3.13433 -3.13836 0.00200 0.01895 -3.11707 3.12254 -0.01348 0.02395 -3.13055 -3.10057 0.02811 0.00117 -3.13668 3.13214 -0.00571 0.00319 3.14104 -3.13717 0.00068 -0.01726 3.13530 3.11873 -0.01190 -0.00414 3.12650 -3.13279 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.003387 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.379612e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 20 20 20 7 13 20 13 5 6 7 9 10 13 21 22 8 11 12 14 23 15 24 17 25 18 26 16 27 16 28 29 19 30 19 31 32 33 34 35 1.7152 1.3916 1.4866 1.2499 1.4586 1.4762 1.3897 1.4127 1.4131 1.5339 1.1033 1.1049 1.4993 1.4235 1.4205 1.4129 1.0959 1.4109 1.0939 1.4124 1.0955 1.4101 1.0948 1.4135 1.0954 1.4152 1.0955 1.0955 1.4137 1.0959 1.4158 1.0955 1.0957 1.0985 1.1023 1.1026 -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 13 5 5 6 4 4 9 4 4 4 13 13 21 1 1 4 7 7 11 5 5 14 5 5 15 8 8 17 8 8 18 2 2 3 9 9 16 10 10 16 14 14 15 11 11 19 12 12 19 17 17 18 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 20 6 7 7 9 10 10 13 21 22 21 22 22 4 8 8 11 12 12 14 23 23 15 24 24 17 25 25 18 26 26 3 6 6 16 27 27 16 28 28 15 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 115.4093 114.993 120.479 124.0539 119.9806 119.4206 120.5678 115.6235 109.5089 110.0173 108.0815 105.72 107.5532 122.4846 119.477 118.0309 121.1959 119.6328 119.0295 119.6233 120.0128 120.3444 119.5577 119.2145 121.2257 120.2671 119.4982 120.1994 120.4784 118.6678 120.8468 123.5443 112.7317 123.6989 120.1413 119.7079 120.148 120.2512 119.7074 120.0414 119.8578 120.0509 120.091 120.3435 119.6091 120.0466 120.2566 119.7069 120.0323 119.6036 120.2179 120.1755 104.7582 109.8289 110.1725 111.2713 111.4023 109.3313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 13 13 13 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 21 21 22 22 1 1 4 4 7 7 12 12 7 7 11 11 5 5 23 23 5 5 24 24 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 30 30 12 12 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 13 13 20 20 20 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 3 6 33 34 35 9 10 9 10 13 21 22 13 21 22 1 8 1 8 14 23 14 23 15 24 15 24 2 3 2 3 2 3 11 12 11 12 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 19 30 19 30 19 31 19 31 15 29 15 29 14 29 14 29 18 32 18 32 17 32 17 1.9997 -179.7642 -179.1811 61.2283 -59.2602 67.5593 -110.4267 -104.8544 77.1596 67.2416 -170.4067 -52.398 -120.6516 1.7001 119.7088 7.5463 -171.4488 -164.1497 16.8552 -177.974 3.6281 -0.0114 -178.4093 178.2321 -2.2843 0.2582 179.7417 32.4882 -149.2789 -90.6195 87.6135 154.4523 -27.3148 -126.2088 49.4194 52.8175 -131.5544 175.6918 -2.1509 0.0377 -177.805 -176.9892 2.0537 -1.266 177.7769 -0.15 -179.5459 178.2425 -1.1534 -0.3448 179.5874 -179.8176 0.1146 1.0894 -178.5928 178.9169 -0.7653 1.3741 -179.3643 -177.6478 1.6138 0.0636 -179.7194 179.4568 -0.3261 0.1855 179.9684 -179.7465 0.0364 -0.9901 179.6389 178.6908 -0.6803 -0.2388 179.1325 -179.498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24169999999987 AuxInfo=1/0/N:20,19,16,17,18,14,15,11,12,9,10,6,8,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35S1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s8;s8;s2s3s6;s9;s10;s14s15;s11;s12;s17s18;s2;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.455803 0.000000 6.058141 2.262001 0.000000 2.608163 2.728014 3.636961 0.000000 2.925237 3.355914 4.154966 1.461959 0.000000 4.008402 2.397754 2.433256 1.475029 2.484723 0.000000 1.648084 3.268277 4.632585 1.369020 2.457244 2.508348 0.000000 2.714322 3.579670 4.843641 2.469218 3.818086 2.933104 1.478406 0.000000 3.508024 4.692572 5.119774 2.467507 1.402021 3.343295 3.327689 4.669658 0.000000 3.541747 3.156807 4.223481 2.473089 1.402595 3.279822 3.301895 4.613753 2.448673 0.000000 3.711095 3.098466 4.507902 3.202469 4.540845 3.273118 2.498773 1.403609 5.623560 5.029691 0.000000 3.345425 4.924911 5.914708 3.475764 4.770569 3.871659 2.489816 1.403422 5.321130 5.762904 2.433648 0.000000 4.866117 1.372359 1.206548 2.528633 3.212738 1.522366 3.451051 3.751246 4.321150 3.385926 3.527381 4.909040 0.000000 4.476948 5.607062 5.974894 3.742691 2.408181 4.558572 4.583849 5.988998 1.397722 2.808431 6.887772 6.672603 5.304952 0.000000 4.503019 4.415203 5.234688 3.746300 2.409092 4.512552 4.565066 5.945447 2.810486 1.396633 6.416084 7.026234 4.582610 2.426193 0.000000 4.902756 5.494845 6.024086 4.239638 2.777997 5.035712 5.088551 6.529442 2.426662 2.425151 7.226140 7.418247 5.413471 1.398894 1.399413 0.000000 4.896260 4.215593 5.347650 4.508097 5.895844 4.371870 3.776901 2.421798 6.917449 6.416242 1.396446 2.802831 4.555358 8.219752 7.805963 8.608510 0.000000 4.628603 5.687919 6.569366 4.704127 6.073163 4.831446 3.771159 2.421194 6.673979 7.003493 2.801032 1.397431 5.685939 8.040467 8.312901 8.769641 2.424100 0.000000 5.273837 5.397192 6.323078 5.123748 6.548873 5.040851 4.272687 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0.92158 0.87262 0.82821 0.03399 0.10460 0.19652 1.17439 0.81414 0.75651 0.52663 0.93930 0.86244 0.81748 0.14373 0.06645 0.13810 1.17438 0.81411 0.75536 0.50766 0.92180 0.92529 0.77583 -0.00986 0.14898 0.22054 1.17439 0.81413 0.75652 0.50582 0.92604 0.91908 0.77673 0.05382 0.06578 0.22746 1.17439 0.81415 0.75583 0.52232 0.94027 0.90542 0.77399 0.14500 -0.00262 0.21145 1.17434 0.81431 0.75378 0.66925 0.98146 0.71990 0.94583 0.20153 0.06329 0.18823 0.49685 0.22283 0.49986 0.23021 0.51606 0.23039 0.51348 0.22174 0.51324 0.20288 0.51552 0.22520 0.51830 0.24920 0.51860 0.24993 0.51861 0.24747 0.51946 0.24823 0.51866 0.24801 0.51889 0.24831 0.51429 0.24883 0.51248 0.23845 0.51306 0.23819 -0.3331 -2.3298 1.3259 2.7013 -105.8995 -118.9227 -131.1204 -3.3409 5.0196 20.4871 12.7480 -0.2752 -12.4729 -3.3409 5.0196 20.4871 7.1831 -75.3089 24.4971 7.5764 -3.5862 5.5112 -3.9597 -16.5890 -4.7490 -9.0059 -4433.1527 -2120.5963 -807.4788 50.3739 145.4497 109.4289 291.3485 68.4278 185.8043 -1113.3465 -1034.8709 -555.8131 123.0595 21.6307 26.3279 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 0 270.24169999999987 AuxInfo=1/0/N:20,19,16,17,18,14,15,11,12,9,10,6,8,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35S1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s8;s8;s2s3s6;s9;s10;s14s15;s11;s12;s17s18;s2;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036889 0.000000 6.369131 2.328259 0.000000 2.726443 2.807328 3.666728 0.000000 3.061776 3.319738 4.076598 1.458622 0.000000 4.103370 2.436992 2.458109 1.476196 2.475122 0.000000 1.715190 3.655378 4.835653 1.389703 2.472890 2.531397 0.000000 2.778588 3.933692 5.079019 2.477394 3.828082 2.946340 1.499291 0.000000 3.820450 4.444547 4.572645 2.486514 1.412716 3.132417 3.452103 4.794064 0.000000 3.503726 3.335209 4.592976 2.479826 1.413131 3.487640 3.234270 4.540940 2.454226 0.000000 3.917935 3.352670 4.696559 3.087429 4.440232 3.151116 2.546556 1.423454 5.571306 4.918624 0.000000 3.260595 5.315858 6.229613 3.631574 4.918646 4.033247 2.524261 1.420534 5.665594 5.749644 2.450835 0.000000 5.190056 1.391578 1.249852 2.547626 3.136946 1.533887 3.657226 3.961033 3.917824 3.655442 3.640614 5.203665 0.000000 4.767395 5.348186 5.449416 3.777806 2.442370 4.423107 4.700243 6.110734 1.412868 2.829772 6.849354 6.996926 4.939629 0.000000 4.513137 4.472034 5.468309 3.771127 2.440180 4.680091 4.539505 5.911628 2.827582 1.410859 6.328934 7.061468 4.735561 2.448051 0.000000 5.062839 5.362416 5.849683 4.279160 2.820965 5.062844 5.143944 6.584346 2.449488 2.450573 7.173471 7.607281 5.288129 1.413547 1.415248 0.000000 5.071288 4.441429 5.589788 4.453127 5.838124 4.319421 3.838225 2.459185 6.921914 6.321187 1.412352 2.824740 4.703302 8.229328 7.729974 8.584048 0.000000 4.589742 6.053682 6.912145 4.839836 6.204663 4.986398 3.823020 2.457263 6.990566 6.985587 2.826766 1.410066 5.982526 8.346163 8.338741 8.945946 2.445580 0.000000 5.354326 5.695760 6.638662 5.178253 6.597783 5.111474 4.341777 2.844131 7.541799 7.234432 2.451700 2.450460 5.777603 8.897326 8.636293 9.384064 1.413748 1.415833 0.000000 6.400981 1.486556 2.736996 4.260712 4.549638 3.805185 5.107433 5.314417 5.597194 4.268852 4.519242 6.687252 2.433430 6.283773 5.141117 6.088538 5.388538 7.294900 6.740556 0.000000 4.308327 2.933299 2.948615 2.117639 3.405439 1.103348 2.625425 2.453297 4.063939 4.410830 2.558470 3.361596 2.149589 5.417375 5.680527 6.103416 3.508029 4.114995 4.182186 4.263205 0.000000 4.634851 3.295974 2.575161 2.125250 2.693511 1.104931 3.243297 3.784067 2.815123 3.890910 4.164440 4.663949 2.119451 4.062203 4.867820 4.940145 5.258377 5.646755 5.908852 4.518986 1.781461 0.000000 4.058759 4.903029 4.679851 2.708974 2.178436 3.076738 3.570103 4.747033 1.095908 3.445190 5.636996 5.417282 4.124795 2.182126 3.923210 3.444212 6.895081 6.706730 7.360721 6.137526 3.838382 2.485701 0.000000 3.522503 2.932602 4.688203 2.682571 2.168570 3.669920 3.181110 4.273455 3.437873 1.093947 4.418607 5.564488 3.646902 3.923561 2.188031 3.449379 5.770002 6.688758 6.780895 3.778360 4.444406 4.332912 4.337606 0.000000 4.164936 2.396083 4.069017 2.911418 4.092921 2.922070 2.759471 2.182244 5.337089 4.349999 1.095546 3.442853 2.988066 6.514796 5.734583 6.684285 2.179810 3.922086 3.444546 3.474168 2.631563 4.018134 5.572290 3.739992 0.000000 2.982914 5.982674 6.792039 3.854502 4.954949 4.436398 2.709108 2.169961 5.496635 5.871701 3.436917 1.094821 5.772700 6.773377 7.076429 7.472350 3.919036 2.184041 3.447400 7.416467 3.910447 4.885039 5.158891 5.840781 4.338698 0.000000 5.569650 6.300078 6.112647 4.658519 3.434185 5.170008 5.555261 6.933621 2.174831 3.925103 7.744942 7.704113 5.744124 1.095352 3.442129 2.180176 9.096117 9.053745 9.684903 7.215186 6.121300 4.618717 2.509427 5.018859 7.472423 7.383996 0.000000 5.183638 4.939929 6.141006 4.650490 3.432566 5.557894 5.315284 6.622586 3.923060 2.173131 6.915990 7.811119 5.429598 3.441275 1.095486 2.180675 8.283655 9.044615 9.258281 5.371475 6.532252 5.840623 5.018636 2.520915 6.235388 7.876072 4.348511 0.000000 6.018144 6.320338 6.735678 5.374642 3.916466 6.124317 6.216409 7.666967 3.441893 3.442573 8.250760 8.673372 6.269763 2.179260 2.181223 1.095505 9.662012 10.021834 10.470799 6.909329 7.177295 5.947064 4.349568 4.356722 7.734231 8.500518 2.512273 2.512936 0.000000 5.981809 4.552570 5.720995 5.168520 6.496870 4.894141 4.716615 3.449180 7.640218 6.846147 2.173725 3.920415 4.956488 8.905629 8.234568 9.169361 1.095864 3.440299 2.179692 5.221049 4.132531 5.860478 7.678932 6.197164 2.504907 5.014463 9.805534 8.703326 10.228874 0.000000 5.249012 7.126356 7.876308 5.752039 7.074392 5.910660 4.695314 3.446950 7.748561 7.912287 3.922296 2.172453 6.986668 9.095509 9.231553 9.765122 3.439637 1.095534 2.181143 8.379771 5.024720 6.465409 7.372956 7.667300 5.017594 2.514504 9.733467 9.961620 10.827190 4.347793 0.000000 6.406694 6.580984 7.446953 6.253279 7.679736 6.097590 5.437239 3.939819 8.617624 8.299101 3.444640 3.443045 6.673290 9.979989 9.704381 10.469306 2.181386 2.182811 1.095691 7.509530 5.122736 6.869170 8.408386 7.808675 4.350044 4.354367 10.758281 10.303257 11.556456 2.513928 2.514887 0.000000 6.428953 2.061226 3.800934 4.669818 4.930372 4.497579 5.307001 5.486182 6.115568 4.398990 4.612921 6.868420 3.311322 6.747891 5.248198 6.375074 5.432133 7.439019 6.823450 1.098543 4.906321 5.327646 6.755080 3.676987 3.518678 7.625625 7.746478 5.295137 7.161802 5.187663 8.534458 7.565075 0.000000 6.836872 2.129967 2.743286 4.599518 4.573173 4.147883 5.632587 6.058288 5.440598 4.203099 5.428910 7.442775 2.727686 5.917781 4.810691 5.640933 6.390356 8.161659 7.707745 1.102349 4.803162 4.650348 6.048450 3.906997 4.410564 8.077296 6.789060 4.996709 6.353725 6.285470 9.235696 8.514395 1.816760 0.000000 7.122221 2.134484 2.697115 4.880014 5.363468 4.147422 5.685870 5.650476 6.344756 5.261207 4.692623 6.939683 2.718810 7.119180 6.177475 7.047902 5.324934 7.371773 6.670401 1.102595 4.393562 4.818530 6.748721 4.799510 3.726500 7.752655 7.996009 6.455541 7.880849 5.001416 8.436369 7.326318 1.818383 1.798773 0.000000 0.4443486 0.2380309 0.1794862 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= 232 232 232 232 233 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10637 LenP2D= 33970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 232 232 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1220.48243581026 -1220.45649321494 0.025942595322 -1220.65151495126 -0.195021736317 -1220.63866151019 0.012853441066 -1220.76972875259 -0.131067242397 -1220.78204557551 -0.012316822922 -1220.78433573431 -0.002290158802 -1220.78473031837 -0.000394584062 -1220.78476755238 -0.000037234007 -1220.78476956213 -0.000002009747 -1220.78469228761 0.000077274512 -1220.78469656104 -0.000004273430 -1220.78469602822 0.000000532829 -1220.78469665660 -0.000000628384 -1220.78469667057 -0.000000013973 -1220.78469667115 -0.000000000582 -1220.78469667123 -0.000000000076 -1220.78469667127 -0.000000000036 -1220.78469667126 0.000000000006 -1220.78469667 19 1.216597079857e+03 -6.142460923648e+03 2.065450679934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. -1.31034045e-01 -9.16614165e-01 5.21631862e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005956481 0.032227751 -0.038539476 0.002350631 0.013237362 -0.011642136 -0.013563769 -0.045998626 0.048568894 -0.001520618 -0.015844899 0.015241907 0.014718644 -0.001975588 0.002404644 0.002378580 0.011590309 0.015241797 -0.001745068 -0.007289290 0.015804367 -0.007852012 -0.001738626 0.003392776 0.002789548 0.000321084 0.002489437 0.003988694 -0.005249361 -0.002029607 -0.004176871 -0.010271246 -0.003151080 0.000227033 0.008318606 0.002530927 0.010284865 0.039431590 -0.027812493 -0.004335506 0.008668670 0.005870368 -0.006097371 -0.005890785 -0.005713375 -0.010463186 0.001546204 -0.002005248 0.004228373 -0.007707498 -0.002773427 0.005434079 0.007996901 0.003231822 0.011862958 -0.003743707 0.001034557 0.000635259 -0.000954354 -0.007337796 -0.008382214 -0.000360214 -0.005549430 0.004833498 -0.003814706 -0.008863946 0.003530366 0.001517030 0.001953676 0.001445180 0.000451276 -0.000357541 0.000196049 0.001541678 0.000114376 -0.002127536 0.001887194 0.000054039 -0.001959407 0.003085300 0.001846892 -0.002457098 -0.002517034 -0.002396082 -0.004417556 0.000885076 -0.000530800 0.001675848 -0.004209984 -0.001334053 0.002754110 0.002963590 0.001484519 0.004407151 -0.000878968 0.000403884 -0.000726642 -0.006355686 -0.002922780 -0.003810569 -0.004662898 0.000497300 0.001851038 -0.006206149 0.000793089 0.048568894 0.011104884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.80002454271 -1220.80004979554 -0.000025252834 -1220.80004966421 0.000000131329 -1220.80004989008 -0.000000225864 -1220.80004993261 -0.000000042531 -1220.80004994739 -0.000000014783 -1220.80004994764 -0.000000000247 -1220.80004994772 -0.000000000084 -1220.80004994775 -0.000000000022 -1220.80004995 9 1.215614006185e+03 -6.082496480682e+03 2.036051795665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.029532 -18.827851 -18.778353 -14.060789 -10.046762 -9.984756 -9.967940 -9.965155 -9.955253 -9.928565 -9.918087 -9.916226 -9.915212 -9.915004 -9.914772 -9.914715 -9.914296 -9.913271 -9.912772 -9.912337 -7.631345 -5.654707 -5.648886 -5.641381 -1.027800 -0.949481 -0.902366 -0.789988 -0.779616 -0.732337 -0.708623 -0.685828 -0.682050 -0.676115 -0.666768 -0.632850 -0.584938 -0.560647 -0.552287 -0.547863 -0.530673 -0.513466 -0.490694 -0.479048 -0.458994 -0.449287 -0.442458 -0.429575 -0.419564 -0.414125 -0.409227 -0.405083 -0.396007 -0.388754 -0.385287 -0.383053 -0.379216 -0.352074 -0.341838 -0.335024 -0.329437 -0.326154 -0.324498 -0.317615 -0.309623 -0.302156 -0.296027 -0.275754 -0.248824 -0.241303 -0.235683 -0.233924 -0.229028 -0.193237 -0.164582 -0.082584 -0.064832 -0.048921 -0.045489 -0.043976 -0.027918 0.021983 0.070020 0.072966 0.080094 0.080901 0.087181 0.097997 0.104373 0.115288 0.124942 0.125314 0.130547 0.134625 0.136406 0.139592 0.147111 0.150058 0.156182 0.160621 0.168670 0.171783 0.180929 0.184820 0.200084 0.207403 0.207965 0.221015 0.228899 0.235183 0.238828 0.242412 0.255599 0.259601 0.268154 0.275352 0.279229 0.282084 0.284886 0.292871 0.301480 0.308835 0.323694 0.330069 0.333946 0.339804 0.344383 0.349718 0.352213 0.357585 0.362384 0.365629 0.370961 0.377643 0.386745 0.389673 0.395514 0.399475 0.408053 0.414382 0.418946 0.421415 0.431830 0.436100 0.441429 0.448295 0.453502 0.462034 0.475832 0.480629 0.497340 0.500142 0.506572 0.528983 0.541098 0.554060 0.569074 0.590952 0.604372 0.605950 0.608741 0.611367 0.620945 0.633778 0.638947 0.653861 0.659177 0.664569 0.688277 0.704924 0.718774 0.727547 0.739242 0.754816 0.763942 0.786858 0.787529 0.819798 0.835555 0.841880 0.886517 0.902620 0.912928 0.915941 0.925284 0.935823 0.962349 0.966921 0.978924 0.994400 1.021621 1.033872 1.043221 1.053912 1.062878 1.084314 1.100507 1.117037 1.125542 1.135686 1.160552 1.173100 1.193470 1.212061 1.245675 1.276731 1.334323 1.365639 1.382505 1.477778 1.503663 1.525956 1.639553 1.728250 5.160726 5.211380 5.228596 7.476395 22.277661 22.339892 22.381767 22.486868 22.512779 22.522611 22.551180 22.552085 22.592544 22.599705 22.632568 22.649876 22.669614 22.681368 22.766475 22.774324 31.522900 41.480811 41.534534 191.722479 121.096038 29.116024 29.116907 22.045947 15.957191 15.957418 15.955608 15.958536 15.955952 15.954348 15.954565 15.955939 15.955650 15.955076 15.955825 15.956065 15.955787 15.954103 15.955561 15.955092 18.391531 17.450650 17.461877 17.470617 2.490372 2.825581 1.860478 1.503794 1.525939 1.671801 1.622265 1.610659 1.613982 1.700789 1.729111 1.923576 1.680517 1.449237 1.518903 1.545503 1.897980 1.473763 1.454507 1.117933 1.226719 1.373432 1.415300 1.388973 1.406218 1.907749 1.378440 1.511573 1.292193 1.353109 1.407191 1.248895 1.197240 1.506898 1.421550 1.014559 1.521491 1.475715 1.713089 1.544221 1.498878 1.656343 1.475870 2.288148 2.166498 1.393259 1.160523 1.155056 1.341122 1.836562 1.871190 1.730456 2.261840 1.447248 1.422632 1.402416 1.678551 1.969320 1.712852 1.656730 1.552737 1.571326 1.634554 1.470045 1.397625 1.404986 1.153201 1.312814 1.438472 1.153218 1.281735 1.393591 1.396407 1.382137 1.330095 1.740005 1.432134 1.484027 2.004633 1.710416 1.150532 1.235038 0.966813 1.641282 1.246076 1.248261 1.299407 1.458010 1.384724 1.368541 1.266433 1.453017 1.540175 1.808936 1.371322 1.649978 1.803354 1.739144 1.603055 1.553175 1.637298 1.609874 2.073958 1.506549 2.075281 1.692655 1.732296 1.724586 1.719688 1.604191 2.248771 1.545850 1.698262 1.930873 1.951842 1.653377 1.799139 1.934747 2.133842 2.127397 2.274389 1.780042 2.128529 2.183807 2.085123 2.117509 2.463952 2.101391 1.921859 2.173056 2.246292 2.275315 2.384756 2.201475 2.332182 2.562015 2.051362 2.681056 3.026466 2.574967 2.185951 2.149395 2.107587 2.143803 2.833897 2.378173 2.638620 2.599716 2.534743 2.530608 2.576262 2.538608 2.584573 2.622411 2.834313 2.731924 2.850425 2.946492 2.947210 2.929178 2.917560 2.893370 2.871993 2.943464 2.937828 2.900008 2.671004 2.884343 2.953526 2.901911 2.784163 2.677872 2.777730 2.723347 2.906813 2.773726 2.743758 2.744650 2.883348 2.797478 2.757403 2.723049 2.797880 2.903541 2.924579 3.311443 3.011981 3.739454 5.029945 5.382304 13.854854 13.930457 13.842132 29.746948 57.407980 57.406976 57.404475 57.391541 57.407135 57.404039 57.405812 57.406165 57.400879 57.392179 57.394508 57.390326 57.395840 57.398037 57.382233 57.381650 80.070184 105.849837 105.840442 495.210148 1.215614006185D+03 PT7314.300S 2018-04-10T12:28:22.000+02:00 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 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.048321 -0.282194 -0.190904 -0.117289 0.406317 -0.534627 -0.528912 0.438678 -0.344722 -0.292047 -0.367561 -0.382853 0.278356 -0.205778 -0.222390 -0.239178 -0.234096 -0.219775 -0.240209 -0.511922 0.280324 0.269927 0.253554 0.264783 0.283880 0.259278 0.232496 0.231468 0.233920 0.232317 0.233330 0.232799 0.236883 0.249074 0.248753 0.00000 -9.98476 -9.96794 -9.96516 -9.95525 -9.92857 -9.91809 -9.91623 -9.91521 -9.91500 -9.91477 -9.91472 -9.91430 -9.91327 -9.91277 -9.91234 -7.63134 -5.65471 -5.64889 -5.64138 -1.02780 -0.94948 -0.90237 -0.78999 -0.77962 -0.73234 -0.70862 -0.68583 -0.68205 -0.67611 -0.66677 -0.63285 -0.58494 -0.56065 -0.55229 -0.54786 -0.53067 -0.51347 -0.49069 -0.47905 -0.45899 -0.44929 -0.44246 -0.42958 -0.41956 -0.41413 -0.40923 -0.40508 -0.39601 -0.38875 -0.38529 -0.38305 -0.37922 -0.35207 -0.34184 -0.33502 -0.32944 -0.32615 -0.32450 -0.31762 -0.30962 -0.30216 -0.29603 -0.27575 -0.24882 -0.24130 -0.23568 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1.06288 1.08431 1.10051 1.11704 1.12554 1.13569 1.16055 1.17310 1.19347 1.21206 1.24568 1.27673 1.33432 1.36564 1.38250 1.47778 1.50366 1.52596 1.63955 1.72825 5.16073 5.21138 5.22860 7.47640 22.27766 22.33989 22.38177 22.48687 22.51278 22.52261 22.55118 22.55208 22.59254 22.59970 22.63257 22.64988 22.66961 22.68137 22.76647 22.77432 31.52290 41.48081 41.53453 191.72248 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.02953 -18.82785 -18.77835 -14.06079 -10.04676 -9.98476 -9.96794 -9.96516 -9.95525 -9.92857 -9.91809 -9.91623 -9.91521 -9.91500 -9.91477 -9.91472 -9.91430 -9.91327 -9.91277 -9.91234 -7.63134 -5.65471 -5.64889 -5.64138 -1.02780 -0.94948 -0.90237 -0.78999 -0.77962 -0.73234 -0.70862 -0.68583 -0.68205 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0.02822 -0.01073 0.00352 0.01225 0.00340 -0.01594 -0.00015 0.00583 0.00618 0.00006 -0.00873 0.00651 -0.00539 0.05716 -0.00925 0.00010 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|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 0.74104 1.22735 0.97777 1.00861 1.06708 0.88489 1.80902 1.79133 1.79534 0.20996 0.21327 0.21254 0.82644 0.59137 0.64290 0.89246 0.47580 0.61550 1.13241 0.85928 0.95112 0.89768 1.24045 1.07125 1.10125 0.46655 0.27556 0.27842 1.13255 0.85913 0.97856 0.85500 1.01490 1.20129 1.15644 0.36139 0.34351 0.32479 1.15919 0.83103 0.81638 0.74144 0.96120 1.06794 1.04528 0.08094 0.24872 0.19638 1.17439 0.81399 0.76152 0.35383 0.79529 0.85237 0.91974 -0.13627 0.09546 -0.06158 1.17426 0.81409 0.73140 0.71501 0.97952 0.82460 0.86127 0.20784 0.06961 0.13809 1.17457 0.81390 0.76180 0.65904 0.88326 0.83228 0.79116 0.21931 0.15242 0.20173 1.17437 0.81391 0.75384 0.41946 0.89046 0.91631 0.79006 -0.18405 -0.19853 0.19169 1.17438 0.81405 0.75398 0.53412 0.91797 0.80145 0.89605 0.07041 0.19180 0.19836 1.17440 0.81401 0.75815 0.53014 0.92276 0.80156 0.88470 0.03098 0.21028 0.15552 1.17438 0.81395 0.75192 0.56299 0.93567 0.91090 0.76649 0.09375 0.13530 0.23084 1.17442 0.81400 0.75580 0.55674 0.91325 0.93580 0.75164 0.03708 0.20154 0.22423 1.17467 0.81398 0.81141 0.23475 0.73601 0.90048 0.79186 0.16483 0.03420 0.05399 1.17442 0.81415 0.75628 0.52541 0.91111 0.80323 0.88976 0.02951 0.21375 0.09388 1.17441 0.81414 0.75566 0.52909 0.91107 0.79897 0.89505 0.00741 0.19086 0.14293 1.17443 0.81417 0.75649 0.53658 0.93511 0.79277 0.87264 0.14268 0.17209 0.03872 1.17441 0.81414 0.75507 0.52175 0.91367 0.92772 0.76382 -0.01765 0.14321 0.23611 1.17442 0.81415 0.75603 0.52229 0.92500 0.91783 0.76237 0.06408 0.04652 0.23787 1.17443 0.81417 0.75670 0.53475 0.93770 0.90504 0.75564 0.13645 -0.00698 0.22595 1.17437 0.81433 0.75248 0.67576 0.96216 0.69737 0.96786 0.19201 0.06598 0.19829 0.50326 0.21039 0.50732 0.21815 0.51411 0.24579 0.51246 0.23307 0.51275 0.20159 0.51189 0.22254 0.51539 0.25544 0.51547 0.25550 0.51545 0.25343 0.51592 0.25499 0.51544 0.25465 0.51558 0.25323 0.51273 0.25165 0.50915 0.24034 0.50922 0.24300 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 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.017330 -0.273978 -0.227552 -0.148491 0.431280 -0.515700 -0.489455 0.432475 -0.352563 -0.282510 -0.376185 -0.364497 0.283832 -0.211501 -0.219603 -0.235691 -0.232261 -0.220567 -0.233844 -0.500612 0.286346 0.274527 0.240096 0.254471 0.285656 0.265572 0.229169 0.229027 0.231122 0.229098 0.229912 0.231183 0.235620 0.250505 0.247785 0.00000 -7.35739534e-02 -1.23812259e+00 2.77278408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1870 -3.1470 0.7048 3.2304 -104.0343 -122.8271 -129.2300 -2.4396 4.9611 19.1458 14.6628 -4.1300 -10.5329 -2.4396 4.9611 19.1458 8.7776 -133.4564 7.5861 13.5262 -6.6529 1.0995 -17.2333 -15.2129 -4.1099 -12.2951 -4497.2684 -2234.0878 -853.0140 -66.7507 124.1821 53.4965 329.4345 107.1617 276.4605 -1191.6379 -1037.6818 -595.7067 142.0162 34.7936 -39.4175 0 -1220.8000499 4.528E-9 1.536E-5 10.9014584,-3.07052,-7.8309384,-1.8137747,3.6884363,14.2344062 C01 [X(C16H15N1O2S1)] -0.073574 -1.2381226 0.2772784 @ -0.000015736 0.000030539 -0.000001233 -0.000011629 0.000050320 0.000050940 0.000018455 0.000012929 0.000009888 0.000030463 -0.000013532 0.000007969 -0.000023361 0.000010991 -0.000003838 -0.000016085 -0.000021111 -0.000002285 0.000011298 -0.000010481 -0.000001499 -0.000025980 -0.000013340 0.000013844 0.000007136 -0.000005400 0.000002899 0.000017760 -0.000002831 0.000013356 0.000024150 0.000004382 0.000008608 0.000003645 -0.000001095 0.000003378 -0.000007798 -0.000037545 -0.000087449 0.000003678 -0.000003451 0.000009283 -0.000006226 0.000000412 0.000001402 -0.000002172 -0.000001246 -0.000005473 -0.000022506 -0.000000745 -0.000002519 0.000001901 0.000003780 0.000006300 0.000009030 0.000011286 0.000001973 0.000012064 -0.000035035 -0.000007031 0.000005733 -0.000002121 0.000000551 0.000001848 0.000000231 -0.000002801 -0.000002465 -0.000006441 0.000006436 -0.000000085 0.000005033 -0.000006820 -0.000004992 -0.000003227 -0.000004631 -0.000001712 0.000005207 0.000009044 -0.000004403 -0.000004457 0.000005012 0.000000971 0.000002261 -0.000003083 -0.000001831 -0.000000665 0.000003828 0.000000735 0.000001901 -0.000003386 -0.000002171 0.000004993 0.000004926 0.000000816 0.000001416 0.000002035 0.000002920 0.000004918 -0.000009149 -0.000005953 0.000009545 -0.000014564 0.000002506 0.000002577 -0.000005913 270.24169999999987 AuxInfo=1/0/N:20,19,16,17,18,14,15,11,12,9,10,6,8,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35S1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s8;s8;s2s3s6;s9;s10;s14s15;s11;s12;s17s18;s2;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292029 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:20,19,16,17,18,14,15,11,12,9,10,6,8,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35S1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s8;s8;s2s3s6;s9;s10;s14s15;s11;s12;s17s18;s2;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28121.inp" -scrdir="/scratch/" chk=000292029-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 000292029 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000149 0.000042 0.114587 0.029189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.780981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.0305532751 238 552 238 75 75 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 35 35 35 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 0 270.24169999999987 AuxInfo=1/0/N:20,19,16,17,18,14,15,11,12,9,10,6,8,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35S1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s8;s8;s2s3s6;s9;s10;s14s15;s11;s12;s17s18;s2;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036889 0.000000 6.369132 2.328260 0.000000 2.726443 2.807328 3.666729 0.000000 3.061776 3.319738 4.076599 1.458622 0.000000 4.103370 2.436992 2.458110 1.476197 2.475122 0.000000 1.715190 3.655378 4.835654 1.389703 2.472890 2.531398 0.000000 2.778587 3.933692 5.079020 2.477394 3.828081 2.946341 1.499290 0.000000 3.820450 4.444546 4.572645 2.486514 1.412715 3.132417 3.452103 4.794063 0.000000 3.503726 3.335208 4.592976 2.479826 1.413132 3.487641 3.234270 4.540939 2.454226 0.000000 3.917935 3.352670 4.696560 3.087429 4.440232 3.151116 2.546556 1.423455 5.571306 4.918624 0.000000 3.260595 5.315858 6.229613 3.631574 4.918645 4.033247 2.524261 1.420533 5.665594 5.749643 2.450835 0.000000 5.190056 1.391578 1.249853 2.547626 3.136946 1.533887 3.657226 3.961033 3.917824 3.655442 3.640614 5.203664 0.000000 4.767395 5.348186 5.449416 3.777806 2.442369 4.423107 4.700243 6.110734 1.412868 2.829772 6.849354 6.996926 4.939628 0.000000 4.513137 4.472033 5.468309 3.771127 2.440180 4.680091 4.539505 5.911628 2.827582 1.410859 6.328935 7.061468 4.735561 2.448051 0.000000 5.062840 5.362417 5.849684 4.279160 2.820966 5.062844 5.143945 6.584346 2.449488 2.450574 7.173472 7.607281 5.288129 1.413547 1.415249 0.000000 5.071288 4.441428 5.589788 4.453127 5.838124 4.319421 3.838225 2.459185 6.921913 6.321187 1.412352 2.824740 4.703301 8.229327 7.729974 8.584048 0.000000 4.589743 6.053682 6.912145 4.839836 6.204663 4.986399 3.823021 2.457264 6.990566 6.985587 2.826766 1.410067 5.982525 8.346164 8.338741 8.945947 2.445580 0.000000 5.354326 5.695760 6.638663 5.178253 6.597784 5.111474 4.341777 2.844132 7.541799 7.234432 2.451700 2.450460 5.777603 8.897326 8.636293 9.384064 1.413748 1.415833 0.000000 6.400982 1.486556 2.736996 4.260712 4.549639 3.805185 5.107433 5.314418 5.597194 4.268852 4.519243 6.687252 2.433430 6.283773 5.141117 6.088538 5.388538 7.294900 6.740556 0.000000 4.308327 2.933299 2.948616 2.117638 3.405439 1.103348 2.625425 2.453297 4.063938 4.410830 2.558470 3.361595 2.149589 5.417375 5.680527 6.103417 3.508028 4.114995 4.182187 4.263206 0.000000 4.634851 3.295974 2.575161 2.125251 2.693511 1.104931 3.243298 3.784068 2.815123 3.890911 4.164441 4.663949 2.119451 4.062203 4.867820 4.940146 5.258376 5.646756 5.908853 4.518986 1.781461 0.000000 4.058760 4.903029 4.679851 2.708974 2.178436 3.076738 3.570103 4.747033 1.095908 3.445190 5.636997 5.417282 4.124795 2.182125 3.923210 3.444212 6.895081 6.706731 7.360722 6.137526 3.838382 2.485702 0.000000 3.522503 2.932602 4.688204 2.682572 2.168571 3.669920 3.181110 4.273456 3.437873 1.093947 4.418607 5.564489 3.646902 3.923562 2.188030 3.449380 5.770002 6.688759 6.780896 3.778360 4.444406 4.332913 4.337607 0.000000 4.164935 2.396083 4.069018 2.911418 4.092920 2.922070 2.759471 2.182244 5.337089 4.349998 1.095546 3.442852 2.988066 6.514796 5.734583 6.684285 2.179810 3.922086 3.444546 3.474169 2.631563 4.018134 5.572290 3.739992 0.000000 2.982914 5.982674 6.792040 3.854501 4.954948 4.436399 2.709108 2.169961 5.496634 5.871700 3.436918 1.094821 5.772700 6.773376 7.076429 7.472350 3.919036 2.184043 3.447401 7.416468 3.910447 4.885039 5.158891 5.840782 4.338698 0.000000 5.569650 6.300078 6.112648 4.658519 3.434185 5.170008 5.555261 6.933621 2.174832 3.925104 7.744943 7.704113 5.744125 1.095352 3.442129 2.180176 9.096116 9.053746 9.684903 7.215186 6.121300 4.618717 2.509426 5.018859 7.472423 7.383995 0.000000 5.183638 4.939929 6.141006 4.650491 3.432567 5.557894 5.315285 6.622586 3.923061 2.173131 6.915990 7.811120 5.429598 3.441275 1.095486 2.180675 8.283655 9.044615 9.258282 5.371475 6.532253 5.840623 5.018636 2.520915 6.235388 7.876072 4.348512 0.000000 6.018144 6.320338 6.735678 5.374643 3.916467 6.124318 6.216409 7.666967 3.441894 3.442574 8.250761 8.673372 6.269764 2.179261 2.181223 1.095505 9.662012 10.021835 10.470799 6.909329 7.177296 5.947065 4.349568 4.356723 7.734232 8.500518 2.512273 2.512936 0.000000 5.981809 4.552571 5.720996 5.168521 6.496870 4.894142 4.716615 3.449181 7.640218 6.846147 2.173725 3.920415 4.956488 8.905630 8.234569 9.169362 1.095865 3.440299 2.179692 5.221050 4.132532 5.860478 7.678933 6.197165 2.504908 5.014465 9.805535 8.703327 10.228875 0.000000 5.249011 7.126356 7.876309 5.752038 7.074391 5.910660 4.695314 3.446950 7.748561 7.912286 3.922296 2.172452 6.986668 9.095508 9.231553 9.765122 3.439638 1.095534 2.181144 8.379771 5.024720 6.465409 7.372956 7.667300 5.017594 2.514504 9.733466 9.961620 10.827190 4.347793 0.000000 6.406695 6.580983 7.446953 6.253279 7.679736 6.097590 5.437239 3.939820 8.617624 8.299100 3.444640 3.443046 6.673290 9.979989 9.704380 10.469306 2.181386 2.182811 1.095691 7.509530 5.122736 6.869170 8.408387 7.808675 4.350044 4.354368 10.758281 10.303257 11.556457 2.513927 2.514888 0.000000 6.428953 2.061226 3.800935 4.669819 4.930373 4.497580 5.307001 5.486182 6.115568 4.398989 4.612921 6.868420 3.311322 6.747891 5.248198 6.375075 5.432133 7.439019 6.823450 1.098543 4.906321 5.327646 6.755080 3.676987 3.518678 7.625625 7.746479 5.295137 7.161803 5.187664 8.534458 7.565075 0.000000 6.836872 2.129967 2.743286 4.599518 4.573173 4.147883 5.632586 6.058288 5.440598 4.203098 5.428910 7.442775 2.727686 5.917781 4.810691 5.640933 6.390356 8.161659 7.707745 1.102348 4.803162 4.650348 6.048449 3.906997 4.410564 8.077296 6.789060 4.996710 6.353726 6.285470 9.235696 8.514394 1.816760 0.000000 7.122221 2.134484 2.697115 4.880014 5.363468 4.147422 5.685869 5.650476 6.344755 5.261206 4.692623 6.939682 2.718810 7.119179 6.177474 7.047902 5.324934 7.371772 6.670401 1.102594 4.393562 4.818530 6.748720 4.799509 3.726500 7.752655 7.996009 6.455541 7.880849 5.001416 8.436369 7.326318 1.818382 1.798772 0.000000 C16H15NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:20,19,16,17,18,14,15,11,12,9,10,6,8,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35S1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s8;s8;s2s3s6;s9;s10;s14s15;s11;s12;s17s18;s2;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4443485 0.2380309 0.1794862 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= 11935 NPrTT= 60495 LenC2= 10637 LenP2D= 33970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1220.50278553597 -1220.41305443510 0.089731100864 -1220.64434775897 -0.231293323864 -1220.65654425650 -0.012196497534 -1220.78988344790 -0.133339191396 -1220.79605707557 -0.006173627672 -1220.79936960417 -0.003312528605 -1220.79978885556 -0.000419251388 -1220.79984974576 -0.000060890194 -1220.79985369830 -0.000003952541 -1220.79998773813 -0.000134039832 -1220.79999202675 -0.000004288618 -1220.79999099781 0.000001028941 -1220.79999216566 -0.000001167852 -1220.79999222334 -0.000000057681 -1220.79999222532 -0.000000001984 -1220.79999222546 -0.000000000136 -1220.79999222548 -0.000000000024 -1220.79999222549 -0.000000000003 -1220.79999223 19 1.215614453010e+03 -6.082497400867e+03 2.036052402356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 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= 810000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.18D+02 1.27D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.04D+02 3.24D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.60D-01 7.69D-02. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.49D-04 1.93D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.67D-08 1.82D-05. 12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.69D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.43D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.129 -12.507 188.449 -5.487 -8.626 151.225 452.303 -36.966 401.357 -13.811 1.850 322.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4236.500S 2018-04-10T12:46:09.000+02:00 -88.02950 -18.82785 -18.77836 -14.06079 -10.04677 -9.98474 -9.96794 -9.96516 -9.95524 -9.92856 -9.91808 -9.91622 -9.91520 -9.91499 -9.91476 -9.91471 -9.91429 -9.91327 -9.91277 -9.91233 -7.63132 -5.65468 -5.64886 -5.64136 -1.02780 -0.94948 -0.90236 -0.78998 -0.77961 -0.73233 -0.70862 -0.68583 -0.68205 -0.67611 -0.66677 -0.63285 -0.58493 -0.56064 -0.55228 -0.54786 -0.53067 -0.51346 -0.49069 -0.47904 -0.45899 -0.44929 -0.44246 -0.42957 -0.41956 -0.41413 -0.40922 -0.40508 -0.39601 -0.38875 -0.38529 -0.38305 -0.37922 -0.35208 -0.34184 -0.33501 -0.32943 -0.32615 -0.32450 -0.31761 -0.30962 -0.30215 -0.29602 -0.27575 -0.24883 -0.24130 -0.23568 -0.23392 -0.22903 -0.19323 -0.16457 -0.08258 -0.06484 -0.04892 -0.04548 -0.04397 -0.02791 0.02198 0.07001 0.07297 0.08010 0.08091 0.08718 0.09799 0.10438 0.11529 0.12494 0.12531 0.13051 0.13463 0.13640 0.13957 0.14710 0.15005 0.15618 0.16061 0.16865 0.17178 0.18092 0.18479 0.20012 0.20741 0.20797 0.22102 0.22890 0.23520 0.23883 0.24243 0.25558 0.25961 0.26817 0.27535 0.27927 0.28208 0.28488 0.29288 0.30146 0.30888 0.32370 0.33009 0.33392 0.33980 0.34439 0.34970 0.35222 0.35758 0.36240 0.36561 0.37097 0.37762 0.38674 0.38973 0.39554 0.39948 0.40807 0.41440 0.41895 0.42144 0.43180 0.43610 0.44141 0.44829 0.45349 0.46204 0.47584 0.48066 0.49734 0.50016 0.50659 0.52898 0.54111 0.55411 0.56907 0.59094 0.60437 0.60595 0.60875 0.61136 0.62095 0.63377 0.63891 0.65389 0.65913 0.66454 0.68828 0.70491 0.71879 0.72755 0.73923 0.75481 0.76394 0.78687 0.78750 0.81978 0.83553 0.84185 0.88649 0.90262 0.91293 0.91594 0.92528 0.93584 0.96231 0.96693 0.97893 0.99439 1.02159 1.03383 1.04320 1.05388 1.06287 1.08432 1.10051 1.11706 1.12555 1.13569 1.16058 1.17311 1.19346 1.21207 1.24568 1.27674 1.33433 1.36561 1.38251 1.47778 1.50367 1.52595 1.63951 1.72823 5.16075 5.21142 5.22857 7.47643 22.27767 22.33990 22.38176 22.48686 22.51279 22.52262 22.55119 22.55209 22.59255 22.59970 22.63258 22.64988 22.66962 22.68137 22.76648 22.77433 31.52290 41.48081 41.53453 191.72251 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 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.017240 -0.273937 -0.227456 -0.148598 0.431614 -0.515783 -0.489386 0.432619 -0.352651 -0.282402 -0.376214 -0.364531 0.283592 -0.211518 -0.219639 -0.235728 -0.232278 -0.220594 -0.233848 -0.500660 0.286382 0.274565 0.240089 0.254320 0.285696 0.265604 0.229159 0.229006 0.231147 0.229103 0.229923 0.231186 0.235609 0.250542 0.247822 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 S O O N C C C C C C C C C C C C C C C C 0.017240 -0.273937 -0.227456 -0.148598 0.431614 0.045164 -0.489386 0.432619 -0.112562 -0.028082 -0.090517 -0.098927 0.283592 0.017641 0.009367 -0.004581 -0.003176 0.009330 -0.002662 0.233314 0.00000 9.68551202e-02 1.26710330e+00 -1.20683697e-02 2.69128758e+02 -1.25072337e+01 1.88449355e+02 -5.48702466e+00 -8.62582063e+00 1.51224556e+02 -15.4898 -7.6115 -0.0008 0.0011 0.0015 2.3944 11.2640 32.7081 37.2478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.7074 32.6054 37.2011 53.1125 54.1751 62.7777 78.1281 99.2952 115.8272 164.5248 178.0409 188.1075 227.4628 244.4646 264.9222 297.8302 335.2475 366.3976 404.7312 405.0200 450.5329 477.5681 488.0763 533.6767 575.4843 604.3603 611.8067 614.2286 634.5123 662.9450 690.3071 698.2475 703.0693 763.3894 768.7457 786.5474 794.2013 843.2586 859.7616 919.1117 936.0604 947.1640 966.6315 973.0389 984.6560 988.1709 989.4899 994.5088 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