Gaussian 09 GINC-KIMIK2078 CBGUSER 000286936 EM64L-G09RevD.01 15-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 294.2184999999998 0 1 AuxInfo=1/0/N:19,10,20,21,17,12,13,14,15,16,8,18,11,9,7,5,6,3,4,2,1/E:(6,7)(8,9)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:34SOO1O1O1O1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s1;s8;s2;s8;s8;s11s12;s11s13;s9;s9;s7s16;s10;s17;s18s20;s10;s10;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23052.inp" -scrdir="/scratch/" chk=000286936.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 000286936 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 20 20 21 2 3 4 9 11 7 7 18 10 12 13 16 17 19 22 23 14 15 14 24 15 25 26 27 18 28 20 29 21 30 31 32 21 33 34 1.7036 1.4378 1.431 1.7284 1.3856 1.2191 1.2177 1.4806 1.5052 1.4051 1.4043 1.3953 1.4013 1.5285 1.1096 1.1095 1.4019 1.3993 1.3946 1.0897 1.396 1.09 1.0875 1.0932 1.4035 1.1033 1.3995 1.0995 1.4066 1.0953 1.0969 1.0968 1.3949 1.092 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 10 10 12 1 1 16 8 8 8 19 19 22 2 2 14 8 8 14 8 8 15 11 11 12 11 11 13 9 9 18 9 9 20 7 7 16 10 10 10 30 30 31 17 17 21 18 18 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 3 4 9 4 9 9 11 6 18 18 12 13 13 16 17 17 19 22 23 22 23 23 14 15 15 14 24 24 15 25 25 12 26 26 13 27 27 18 28 28 20 29 29 16 21 21 30 31 32 31 32 32 21 33 33 20 34 34 106.9087 107.1531 96.7032 121.6118 110.2664 111.0979 120.2817 125.4283 117.1914 117.3803 120.1695 120.1924 119.635 120.1039 119.371 120.5242 111.0595 110.3958 110.414 109.8269 109.8339 105.1496 115.4611 121.9867 122.4495 120.6374 119.8843 119.4771 120.8275 119.8907 119.2818 118.3114 120.019 121.6692 118.1376 121.286 120.5758 118.7985 121.4737 119.7267 120.2159 120.0268 119.7562 119.5959 119.2577 121.1462 111.3013 111.4351 111.4417 107.6918 107.7024 107.0552 120.0555 119.978 119.9665 119.2595 119.5937 121.1468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 3 3 4 4 1 1 5 5 6 6 12 12 12 13 13 13 10 10 13 13 10 10 12 12 1 1 17 17 1 1 16 16 8 8 8 22 22 22 23 23 23 2 2 15 15 2 2 14 14 8 8 24 24 8 8 25 25 9 9 28 28 9 9 29 29 7 7 16 16 17 17 33 33 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 9 9 9 9 9 9 11 11 18 18 18 18 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 16 17 16 17 16 17 14 15 16 21 16 21 19 22 23 19 22 23 14 24 14 24 15 25 15 25 18 28 18 28 20 29 20 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 27 13 27 11 26 11 26 11 27 11 27 7 21 7 21 21 33 21 33 20 34 20 34 18 34 18 34 62.8073 -69.0421 176.4015 86.9777 -92.6767 -162.1938 18.1519 -24.3462 155.9995 136.5777 -47.0236 179.1133 -1.0201 -0.9377 178.9289 -89.8579 148.0735 32.2321 89.5068 -32.5618 -148.4032 179.2819 -0.3307 -0.0863 -179.6989 -179.6475 0.3368 -0.2794 179.7049 -179.6305 0.7548 0.0199 -179.5948 179.7342 -0.6446 0.0813 179.7025 -179.9996 -59.7679 59.7507 -57.6007 62.631 -177.8504 57.5736 177.8054 -62.6761 176.2954 -3.4939 -0.0848 -179.8742 -176.4142 3.2934 -0.2677 179.4398 0.2628 -179.9515 179.877 -0.3373 0.448 -179.2617 -179.5364 0.7539 179.8397 -0.0243 -0.5387 179.5973 -0.1791 179.9212 -179.8014 0.2989 -179.9367 0.0922 -0.0722 179.9566 0.1732 -179.8561 -179.9271 0.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9945 LenP2D= 31177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.52D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00390 0.00622 0.00625 0.00702 0.01172 0.01504 0.01619 0.01798 0.02025 0.02034 0.02073 0.02078 0.02080 0.02085 0.02096 0.02106 0.02111 0.02116 0.02120 0.02124 0.02130 0.02183 0.02268 0.04216 0.04463 0.05508 0.05565 0.05583 0.06985 0.09280 0.10112 0.11471 0.12780 0.14477 0.15824 0.15910 0.15981 0.15999 0.16001 0.16002 0.16004 0.16009 0.16027 0.16046 0.16248 0.17651 0.19207 0.21255 0.22014 0.22060 0.22154 0.22755 0.23341 0.23919 0.24523 0.24950 0.24967 0.25018 0.25085 0.25355 0.27083 0.28361 0.29746 0.32411 0.32652 0.32688 0.33392 0.33748 0.33939 0.34034 0.34145 0.34172 0.34495 0.34580 0.34622 0.34835 0.34943 0.35486 0.41155 0.41474 0.41858 0.42025 0.44711 0.44933 0.45235 0.45364 0.45793 0.45837 0.46326 0.48154 0.50289 0.62444 0.92064 0.96140 1.03240 RFO step: Lambda=-6.97503834D-08. 1 2 3 0.00174346 0.00000188 0.00000000 0.00000046 0.00000017 0.00000017 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 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 D78 3.89684 3.07916 3.07871 3.55954 2.60118 2.43703 2.43494 2.81605 2.86981 2.69099 2.69232 2.64577 2.65534 2.93895 2.09073 2.09087 2.69728 2.69708 2.65530 2.07192 2.65453 2.07198 2.06854 2.06889 2.66530 2.06717 2.67311 2.06861 2.66843 2.08805 2.08768 2.08746 2.66587 2.06721 2.06571 1.95770 1.90325 1.65017 2.10882 1.88594 1.90144 2.02308 2.17375 2.05333 2.05610 2.10582 2.10618 2.07045 2.05882 2.05894 2.16542 1.95456 1.91988 1.91917 1.90030 1.89958 1.86816 2.09722 2.09247 2.09270 2.11418 2.08060 2.08840 2.11356 2.08062 2.08901 2.08715 2.07325 2.12272 2.08779 2.07100 2.12425 2.02683 2.14109 2.11514 2.05845 2.09799 2.12662 2.06798 2.07711 2.13809 1.92880 1.93786 1.93714 1.88907 1.88918 1.87998 2.10108 2.08946 2.09264 2.07648 2.08037 2.12632 1.40999 -0.97340 -2.92536 1.50076 -1.64274 -2.77371 0.36597 -0.45276 2.68692 1.50319 -1.68128 3.13846 -0.00602 -0.00399 3.13472 -1.53543 2.63207 0.57885 1.56430 -0.55139 -2.60461 3.10033 -0.04138 -0.00024 3.14123 -3.09664 0.04390 0.00392 -3.13872 3.13715 0.01294 -0.00241 -3.12662 -3.13678 -0.01189 0.00277 3.12767 3.13875 -1.04797 1.04260 -1.01750 1.07898 -3.11364 1.01320 3.10967 -1.08295 3.06528 -0.06469 -0.03343 3.11979 -3.06179 0.06124 0.03703 -3.12312 0.01507 -3.13849 -3.12641 0.00322 -0.02234 3.13841 3.12031 -0.00213 -3.14082 0.00377 -0.01633 3.12825 -0.00437 3.13864 -3.12898 0.01403 3.13909 0.00213 -0.00551 3.14071 0.00573 -3.14063 -3.13728 -0.00045 0.00005 0.00005 0.00001 0.00006 0.00000 -0.00007 -0.00007 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00071 0.00001 0.00002 0.00009 -0.00002 0.00002 -0.00001 -0.00013 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00008 -0.00028 0.00011 -0.00001 0.00012 0.00003 -0.00047 -0.00009 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0.00002 -0.00013 0.00016 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00008 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00008 0.00004 0.00004 0.00002 0.00006 -0.00008 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00004 -0.00191 -0.00179 -0.00174 -0.00129 -0.00118 -0.00081 -0.00070 -0.00084 -0.00073 0.00062 0.00076 0.00021 0.00019 0.00021 0.00019 0.00006 0.00007 0.00008 0.00014 0.00015 0.00016 -0.00013 0.00006 -0.00021 -0.00002 -0.00006 0.00006 0.00003 0.00014 0.00019 0.00014 0.00007 0.00003 -0.00015 -0.00009 -0.00004 0.00002 -0.00008 -0.00008 -0.00009 -0.00013 -0.00013 -0.00014 -0.00007 -0.00007 -0.00008 0.00014 0.00032 -0.00001 0.00017 -0.00031 -0.00015 -0.00017 -0.00001 0.00020 0.00002 0.00001 -0.00017 0.00016 -0.00001 0.00005 -0.00012 -0.00005 -0.00003 -0.00001 0.00001 -0.00004 0.00003 -0.00010 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 0.00008 0.00008 0.00001 0.00002 3.89776 3.07921 3.07876 3.55980 2.60113 2.43700 2.43488 2.81585 2.86983 2.69100 2.69234 2.64572 2.65535 2.93890 2.09073 2.09088 2.69736 2.69709 2.65527 2.07193 2.65452 2.07199 2.06855 2.06890 2.66532 2.06719 2.67315 2.06861 2.66846 2.08806 2.08769 2.08747 2.66583 2.06721 2.06573 1.95806 1.90276 1.65041 2.10882 1.88592 1.90141 2.02255 2.17391 2.05327 2.05600 2.10583 2.10617 2.07046 2.05879 2.05891 2.16548 1.95453 1.91984 1.91915 1.90033 1.89962 1.86818 2.09709 2.09263 2.09267 2.11414 2.08062 2.08842 2.11358 2.08060 2.08900 2.08719 2.07317 2.12276 2.08778 2.07103 2.12423 2.02685 2.14107 2.11514 2.05838 2.09803 2.12666 2.06799 2.07717 2.13802 1.92880 1.93783 1.93715 1.88908 1.88918 1.87998 2.10110 2.08949 2.09260 2.07653 2.08036 2.12628 1.40808 -0.97518 -2.92710 1.49947 -1.64392 -2.77452 0.36527 -0.45360 2.68619 1.50381 -1.68052 3.13867 -0.00583 -0.00378 3.13491 -1.53538 2.63213 0.57892 1.56444 -0.55123 -2.60445 3.10020 -0.04132 -0.00045 3.14121 -3.09670 0.04396 0.00395 -3.13858 3.13734 0.01308 -0.00233 -3.12659 -3.13694 -0.01198 0.00273 3.12769 3.13867 -1.04804 1.04251 -1.01763 1.07885 -3.11378 1.01313 3.10960 -1.08303 3.06542 -0.06437 -0.03344 3.11996 -3.06210 0.06109 0.03686 -3.12313 0.01527 -3.13847 -3.12639 0.00305 -0.02217 3.13840 3.12036 -0.00225 -3.14088 0.00373 -0.01634 3.12826 -0.00441 3.13866 -3.12908 0.01400 3.13907 0.00211 -0.00556 3.14067 0.00581 -3.14054 -3.13727 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.005860 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.297372e-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 1 1 1 1 2 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 20 20 21 2 3 4 9 11 7 7 18 10 12 13 16 17 19 22 23 14 15 14 24 15 25 26 27 18 28 20 29 21 30 31 32 21 33 34 2.0621 1.6294 1.6292 1.8836 1.3765 1.2896 1.2885 1.4902 1.5186 1.424 1.4247 1.4001 1.4051 1.5552 1.1064 1.1064 1.4273 1.4272 1.4051 1.0964 1.4047 1.0964 1.0946 1.0948 1.4104 1.0939 1.4146 1.0947 1.4121 1.1049 1.1048 1.1046 1.4107 1.0939 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 5 5 6 10 10 12 1 1 16 8 8 8 19 19 22 2 2 14 8 8 14 8 8 15 11 11 12 11 11 13 9 9 18 9 9 20 7 7 16 10 10 10 30 30 31 17 17 21 18 18 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 3 4 9 4 9 9 11 6 18 18 12 13 13 16 17 17 19 22 23 22 23 23 14 15 15 14 24 24 15 25 25 12 26 26 13 27 27 18 28 28 20 29 29 16 21 21 30 31 32 31 32 32 21 33 33 20 34 34 112.168 109.0483 94.5478 120.8265 108.0566 108.9445 115.9137 124.5468 117.6472 117.806 120.6544 120.6753 118.6279 117.9619 117.9686 124.0694 111.988 110.0008 109.9601 108.8791 108.8378 107.0379 120.162 119.8898 119.9026 121.1335 119.2098 119.6567 121.0981 119.2106 119.6913 119.5849 118.7887 121.6229 119.6214 118.6593 121.7104 116.1286 122.6753 121.1884 117.9406 120.2059 121.8463 118.4862 119.0098 122.5038 110.5119 111.031 110.9902 108.2357 108.2419 107.715 120.383 119.7174 119.8996 118.9736 119.1965 121.8293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 2 3 3 4 4 1 1 5 5 6 6 12 12 12 13 13 13 10 10 13 13 10 10 12 12 1 1 17 17 1 1 16 16 8 8 8 22 22 22 23 23 23 2 2 15 15 2 2 14 14 8 8 24 24 8 8 25 25 9 9 28 28 9 9 29 29 7 7 16 16 17 17 33 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 2 2 9 9 9 9 9 9 11 11 18 18 18 18 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 11 11 11 16 17 16 17 16 17 14 15 16 21 16 21 19 22 23 19 22 23 14 24 14 24 15 25 15 25 18 28 18 28 20 29 20 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 27 13 27 11 26 11 26 11 27 11 27 7 21 7 21 21 33 21 33 20 34 20 34 18 34 18 80.7867 -55.7715 -167.611 85.9873 -94.1222 -158.9219 20.9686 -25.9411 153.9494 86.1265 -96.3303 179.8206 -0.3449 -0.2286 179.6059 -87.9738 150.8064 33.1654 89.6277 -31.5921 -149.2331 177.636 -2.3708 -0.0138 179.9794 -177.4246 2.5153 0.2247 -179.8354 179.7453 0.7413 -0.1379 -179.1419 -179.7245 -0.681 0.1587 179.2022 179.8369 -60.044 59.7368 -58.2983 61.8208 -178.3984 58.0518 178.1709 -62.0483 175.6277 -3.7063 -1.9152 178.7508 -175.4277 3.5086 2.1219 -178.9418 0.8632 -179.8222 -179.1299 0.1846 -1.2798 179.8175 178.7807 -0.1221 -179.9558 0.2158 -0.9359 179.2357 -0.2505 179.8308 -179.2773 0.804 179.8566 0.1222 -0.3159 179.9497 0.3282 -179.9446 -179.7532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2184999999998 AuxInfo=1/0/N:19,10,20,21,17,12,13,14,15,16,8,18,11,9,7,5,6,3,4,2,1/E:(6,7)(8,9)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:34SOO1O1O1O1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s1;s8;s2;s8;s8;s11s12;s11s13;s9;s9;s7s16;s10;s17;s18s20;s10;s10;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.703566 0.000000 1.437817 2.528689 0.000000 1.430999 2.527418 2.504399 0.000000 6.271962 6.642386 7.298672 6.450836 0.000000 5.266478 5.612743 6.534645 5.041158 2.165633 0.000000 5.202462 5.596262 6.324364 5.282737 1.219057 1.217714 0.000000 5.290207 4.158220 5.388320 5.476957 10.622378 9.306596 9.538794 0.000000 1.728415 2.564556 2.603146 2.610711 4.716651 4.130760 3.765635 6.669582 0.000000 6.758172 5.663145 6.774950 6.867633 12.087437 10.722975 11.000741 1.505167 8.171013 0.000000 2.683719 1.385554 3.126411 3.179217 7.959927 6.790514 6.889822 2.775688 3.906253 4.280817 0.000000 4.993118 3.634310 5.447627 5.104441 9.695474 8.323114 8.623715 1.405124 6.169508 2.523029 2.401015 0.000000 4.526970 3.684740 4.315823 4.882728 10.320133 9.129637 9.245383 1.404279 6.004984 2.522595 2.397790 2.428528 0.000000 3.818126 2.356944 4.486203 4.016499 8.315610 6.993813 7.246537 2.432420 4.843538 3.808662 1.401907 1.394638 2.810291 0.000000 3.179246 2.435579 2.994172 3.732402 9.043399 7.947534 7.984159 2.435149 4.630024 3.810970 1.399343 2.814551 1.395984 2.455337 0.000000 2.711762 3.317551 3.865239 2.994408 3.573389 2.737406 2.492942 7.374534 1.395332 8.865673 4.644638 6.657499 6.911570 5.280715 5.601793 0.000000 2.706830 3.373836 2.944508 3.852560 4.937902 4.947039 4.263867 7.353745 1.401309 8.837552 4.656929 6.972671 6.564107 5.696389 5.180918 2.428335 0.000000 4.007601 4.500033 4.996938 4.382434 2.308220 2.309406 1.480605 8.602326 2.409089 10.096236 5.861922 7.826935 8.160216 6.433343 6.838993 1.403538 2.783280 0.000000 7.249814 6.383246 7.317170 7.073149 12.666692 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4.930722 3.704145 5.790124 4.715333 9.637614 7.937123 8.435591 1.424008 6.282029 2.557194 2.447864 0.000000 5.010652 3.701710 5.229175 5.443326 10.510522 9.185062 9.375598 1.424712 6.473418 2.558064 2.447875 2.449833 0.000000 3.690922 2.430294 4.752563 3.591973 8.288827 6.665201 7.087473 2.463991 4.907818 3.853261 1.427337 1.405126 2.833516 0.000000 3.796182 2.426877 4.041305 4.510071 9.298267 8.122928 8.193139 2.463821 5.152101 3.853248 1.427234 2.832921 1.404717 2.470917 0.000000 2.825138 3.564914 4.096014 3.145713 3.646759 2.765759 2.492953 7.460965 1.400080 8.934182 4.765285 6.537927 7.187844 5.144758 5.955197 0.000000 2.829330 3.668198 3.104499 4.096972 5.027241 5.035251 4.300412 7.811154 1.405147 9.317435 4.995133 7.294603 7.092508 5.954273 5.702517 2.477667 0.000000 4.125599 4.716443 5.206121 4.532475 2.380610 2.381669 1.490190 8.715246 2.385111 10.197772 5.984126 7.790616 8.404457 6.393425 7.134946 1.410414 2.810233 0.000000 7.292854 6.475403 7.559369 7.019355 12.830893 11.096375 11.594122 2.548247 8.991984 1.555225 5.129489 3.383368 3.399193 4.609405 4.619189 9.490395 9.869568 10.831775 0.000000 4.147005 4.809910 4.500510 5.240615 4.185124 4.812869 3.792105 9.022214 2.416205 10.538959 6.179122 8.435263 8.336063 7.061773 6.942256 2.853683 1.414551 2.431867 11.169229 0.000000 4.670152 5.255772 5.395255 5.427687 2.774956 3.653125 2.501112 9.435125 2.786564 10.946733 6.612374 8.662011 8.933192 7.259261 7.584013 2.474592 2.451463 1.412070 11.615100 1.410718 0.000000 7.541624 6.208772 7.829325 7.655970 12.757371 11.237499 11.605483 2.163248 9.028237 1.106365 4.864418 3.418438 2.701282 4.596675 4.086867 9.577218 9.743711 10.800721 2.180888 10.955630 11.448003 0.000000 7.508429 6.209059 8.118079 7.304745 12.244182 10.523595 11.067884 2.162786 8.931532 1.106441 4.864016 2.706694 3.413813 4.090280 4.592972 9.233853 9.852692 10.460626 2.180407 11.010328 11.294547 1.779215 0.000000 5.700455 4.592847 6.672322 5.226819 9.990629 8.140250 8.783201 2.180318 6.988609 2.755991 3.442148 1.096415 3.442623 2.168199 3.929318 7.067725 8.099366 8.300037 3.446831 9.189029 9.285596 3.742481 2.504370 0.000000 5.823696 4.589488 5.793629 6.360473 11.446372 10.206866 10.337037 2.180982 7.292438 2.757198 3.442282 3.442540 1.096444 3.929940 2.168229 8.110922 7.774789 9.302346 3.475140 9.027220 9.730962 2.492968 3.734592 4.346914 0.000000 3.646606 2.657044 4.981049 3.257103 7.520870 5.753479 6.302486 3.464068 4.609603 4.742919 2.177233 2.187579 3.927885 1.094626 3.454259 4.561181 5.804413 5.779103 5.426645 6.798073 6.795042 5.559626 4.814359 2.521661 5.024327 0.000000 3.831217 2.649309 3.717175 4.866742 9.366133 8.423951 8.329642 3.464840 5.054770 4.744339 2.175867 3.927434 2.188276 3.453551 1.094808 6.049390 5.339568 7.141425 5.443578 6.575758 7.389838 4.810463 5.555355 5.023847 2.523364 4.342945 0.000000 2.968382 3.624598 4.450655 2.738610 3.992963 2.445878 2.713591 7.093786 2.193292 8.508515 4.607817 6.028357 7.025192 4.685383 5.922260 1.093898 3.473063 2.187194 9.017079 3.947484 3.465035 9.244487 8.720123 6.420236 8.019625 3.936014 6.207777 0.000000 2.928597 3.762907 2.631195 4.393868 6.103821 6.100188 5.394626 7.688718 2.172661 9.163539 4.977910 7.363390 6.809895 6.109846 5.423360 3.455851 1.094663 3.904450 9.664349 2.198478 3.453890 9.505797 9.802877 8.257637 7.367286 6.147786 4.884729 4.361201 0.000000 8.397101 7.552340 8.641841 8.092137 13.876049 12.107846 12.640079 3.503381 10.093445 2.200893 6.195288 4.338950 4.352933 5.633010 5.642199 10.572295 10.969590 11.909092 1.104950 12.266051 12.705014 2.513975 2.511797 4.247297 4.273186 6.417136 6.433653 10.075015 10.754376 0.000000 7.027869 6.368445 7.062317 6.880375 12.906769 11.268004 11.673291 2.819213 8.798081 2.207348 5.079430 3.816123 3.214388 4.837457 4.371662 9.440609 9.575066 10.795841 1.104751 10.921512 11.485660 2.544461 3.106386 4.130348 3.092194 5.732579 5.034930 9.060587 9.260593 1.790354 0.000000 6.988005 6.364815 7.378056 6.482034 12.394389 10.550273 11.133491 2.816149 8.694424 2.206745 5.075247 3.189023 3.831509 4.353959 4.846022 9.087014 9.682194 10.450573 1.104637 10.972478 11.328221 3.106289 2.544692 3.047481 4.159191 5.007207 5.749450 8.519350 9.562154 1.790330 1.784197 0.000000 5.004582 5.608366 5.089186 6.205811 4.842914 5.782036 4.672384 9.776959 3.411984 11.285979 6.959545 9.293413 8.980301 7.947425 7.576089 3.947603 2.175267 3.426095 11.931774 1.093921 2.173779 11.627610 11.804234 10.098612 9.582979 7.763818 7.078812 5.041392 2.534537 13.023246 11.625674 11.798805 0.000000 5.762863 6.275952 6.456788 6.475584 2.423368 3.969283 2.690714 10.440445 3.879239 11.949128 7.629766 9.647162 9.946417 8.247845 8.599631 3.450052 3.452936 2.166750 12.658805 2.193544 1.093129 12.437441 12.263075 10.241776 10.737745 7.745822 8.388817 4.347888 4.376773 13.743581 12.550135 12.372830 2.532599 0.000000 0.6132362 0.1135320 0.1046687 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9812 LenP2D= 30510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.39D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1367.81475191249 -1367.99263782135 -0.177885908856 -1361.94356787007 6.049069951282 -1368.25370618659 -6.310138316520 -1368.49669881214 -0.242992625555 -1368.56360385940 -0.066905047257 -1368.58872484706 -0.025120987665 -1368.59078845504 -0.002063607974 -1368.59107326886 -0.000284813820 -1368.59123364145 -0.000160372590 -1368.59129311302 -0.000059471572 -1368.59133382475 -0.000040711733 -1368.59134559493 -0.000011770176 -1368.59134856885 -0.000002973917 -1368.59122612027 0.000122448573 -1368.59123125132 -0.000005131048 -1368.59123070038 0.000000550936 -1368.59123136033 -0.000000659940 -1368.59123138586 -0.000000025538 -1368.59123138840 -0.000000002533 -1368.59123138880 -0.000000000405 -1368.59123138883 -0.000000000031 -1368.59123138883 0.000000000002 -1368.59123139 23 1.365506747513e+03 -6.738078753310e+03 2.241067983081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. -2.99115982e-01 -1.09639290e+00 -1.20983123e+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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043029978 0.034167961 -0.102045508 0.006274510 0.019928186 -0.049363055 -0.055428579 -0.187306400 0.018532634 -0.013160381 0.125518994 0.161381971 0.086920693 -0.004339648 -0.040689383 -0.038901504 0.074260458 0.049351627 -0.039029261 -0.055062426 -0.006245922 -0.009918545 -0.000846237 -0.005030479 0.055311769 -0.000117091 -0.025791700 -0.006529204 -0.002603866 -0.010119403 -0.011566458 0.005822749 -0.002496615 -0.002082644 0.004570046 -0.001994303 -0.003010733 -0.001941202 0.002212051 0.002406745 0.002248615 0.001491266 0.000249339 -0.010508056 0.003188560 -0.001845385 0.018317519 0.008331147 -0.011162333 -0.014329084 -0.002484122 -0.009198255 -0.016031409 -0.001972955 -0.005198370 0.002675380 0.005582630 0.001472139 -0.007060135 -0.003037872 0.013799631 0.007382843 -0.003494639 0.001011026 0.000477062 0.002059981 0.000985573 0.000674789 0.001900322 -0.002349664 0.003386586 -0.001996238 -0.003114982 -0.002943624 0.000219500 0.003759189 0.002280162 -0.000596571 0.000633019 0.000730187 -0.000884283 0.001560546 -0.003961748 -0.002382856 0.000282099 0.002772969 0.001302472 -0.006916669 0.000932715 -0.000219358 0.001463777 -0.003902909 0.003615509 0.002736833 0.004823008 0.000505111 0.000022122 -0.000954680 -0.000468032 -0.002506025 0.000938287 0.001638515 0.187306400 0.035163424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1368.69173145675 -1368.69198238160 -0.000250924854 -1368.69179276384 0.000189617765 -1368.69197389351 -0.000181129674 -1368.69199146239 -0.000017568876 -1368.69212580012 -0.000134337734 -1368.69212535148 0.000000448645 -1368.69211334551 0.000012005961 -1368.69212906034 -0.000015714827 -1368.69212991639 -0.000000856045 -1368.69212995862 -0.000000042231 -1368.69212996177 -0.000000003155 -1368.69212996206 -0.000000000291 -1368.69212996216 -0.000000000099 -1368.69212996219 -0.000000000023 -1368.69212996219 -0.000000000005 -1368.69212996 16 1.363115674342e+03 -6.596327725812e+03 2.172597438153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.298606 -18.819168 -18.819101 -18.805221 -18.793888 -18.793606 -14.229940 -10.003754 -9.992243 -9.976055 -9.971597 -9.968720 -9.965611 -9.962827 -9.939510 -9.927440 -9.927168 -9.925453 -9.924777 -9.915966 -9.898774 -7.890855 -5.911189 -5.909211 -5.906876 -1.129166 -0.990632 -0.974397 -0.941944 -0.901547 -0.849562 -0.794452 -0.772316 -0.745581 -0.722618 -0.697604 -0.674574 -0.664921 -0.650669 -0.594760 -0.577054 -0.571233 -0.557056 -0.532813 -0.522603 -0.487528 -0.482699 -0.480610 -0.477548 -0.458143 -0.448069 -0.445567 -0.444037 -0.437711 -0.415253 -0.412441 -0.396652 -0.390766 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0.75624 0.57722 0.88558 0.96752 0.76699 0.08581 0.17212 0.16215 1.17442 0.81403 0.76033 0.55976 0.89747 0.94723 0.75729 0.04575 0.12381 0.15803 1.17442 0.81397 0.77130 0.35256 0.89080 0.82282 0.85435 -0.12740 -0.11609 0.15536 1.17427 0.81439 0.72728 0.68162 0.91452 0.92757 0.85436 0.21066 0.23445 0.12607 1.17441 0.81414 0.75870 0.52944 0.88636 0.94277 0.77593 0.00259 0.08717 0.19479 1.17440 0.81405 0.75961 0.56608 0.93638 0.90414 0.76669 0.16621 0.06355 0.19696 0.51302 0.27169 0.51281 0.27103 0.51456 0.24490 0.51473 0.24523 0.50999 0.23463 0.51032 0.23356 0.49724 0.17179 0.50496 0.20067 0.51074 0.26635 0.51025 0.26377 0.51028 0.26246 0.51176 0.23303 0.50486 0.19942 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 S O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.949283 -0.380532 -0.497345 -0.493009 -0.195155 -0.187969 0.024777 0.502377 -0.023917 -0.533833 0.302752 -0.363793 -0.363489 -0.314007 -0.330300 -0.361980 -0.238132 0.407906 -0.665207 -0.166299 -0.348085 0.215283 0.216166 0.240537 0.240039 0.255384 0.256116 0.330972 0.294366 0.222907 0.225983 0.227269 0.255211 0.295724 0.00000 -1.22056036e+00 -1.13756136e+00 -9.83900593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1024 -2.8914 -2.5008 4.9233 -106.6229 -128.9755 -141.4167 -24.3352 3.6815 6.0355 19.0488 -3.3038 -15.7450 -24.3352 3.6815 6.0355 -176.7857 -8.7494 -37.4328 -17.1182 -91.0981 -2.9073 24.8757 13.7234 -24.3224 13.2096 -10544.7366 -1516.2210 -789.8923 -536.7055 237.8534 -127.7133 161.7153 89.8530 111.8606 -2088.9973 -2018.6817 -411.6495 154.5014 52.4898 28.6177 0 -1368.69213 6.022E-9 2.364E-5 14.1623314,-2.4563254,-11.706006,-18.092611,2.7371083,4.4872636 C01 [X(C14H13N1O5S1)] -1.2205604 -1.1375614 -0.9839006 @ -0.000043599 0.000000690 0.000039822 -0.000018181 0.000066936 -0.000035396 -0.000002179 -0.000040688 0.000021416 0.000004840 0.000017583 0.000000810 -0.000064255 -0.000027213 0.000018566 0.000011635 -0.000080264 -0.000017640 0.000040155 0.000062976 -0.000006689 -0.000000032 0.000004162 0.000003919 0.000073025 0.000038908 -0.000016567 -0.000028080 0.000003492 0.000024459 0.000022522 -0.000062097 -0.000010284 0.000023421 0.000007158 -0.000017824 0.000006901 -0.000008349 0.000011780 -0.000033179 0.000020447 0.000013205 -0.000018636 0.000013369 0.000000997 -0.000016115 -0.000041369 -0.000013677 -0.000013232 -0.000036706 0.000021426 0.000030590 0.000050215 -0.000011920 0.000007868 0.000008182 -0.000026719 0.000014105 0.000011859 0.000001461 -0.000018550 -0.000021799 0.000006766 0.000005351 -0.000001354 -0.000003517 0.000005527 0.000004684 -0.000007131 0.000001805 0.000004858 -0.000000443 -0.000004045 -0.000002750 -0.000001457 0.000008859 0.000002058 -0.000012676 -0.000001487 -0.000007213 0.000003232 -0.000001402 0.000004560 0.000001318 -0.000003361 0.000003397 0.000004912 -0.000004560 0.000008452 -0.000000271 0.000001867 -0.000003603 0.000004882 0.000005863 0.000012213 0.000003161 0.000003069 -0.000002884 0.000003240 0.000003493 -0.000009911 -0.000003161 294.2184999999998 AuxInfo=1/0/N:19,10,12,13,14,15,8,11,2;20,21,17,16,18,9,7,5,6,3,4,1/E:(3,4)(5,6);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34S3O1O1O1O1O1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s1;s8;s2;s8;s8;s11s12;s11s13;s9;s9;s7s16;s10;s17;s18s20;s10;s10;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000286936 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2184999999998 0 1 AuxInfo=1/0/N:19,10,12,13,14,15,8,11,2;20,21,17,16,18,9,7,5,6,3,4,1/E:(3,4)(5,6);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34S3O1O1O1O1O1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s1;s8;s2;s8;s8;s11s12;s11s13;s9;s9;s7s16;s10;s17;s18s20;s10;s10;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23997.inp" -scrdir="/scratch/" chk=000286936-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 000286936 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000055 0.072471 0.029073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.363034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.9224750727 244 568 244 80 80 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 34 34 34 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 0 294.2184999999998 AuxInfo=1/0/N:19,10,12,13,14,15,8,11,2;20,21,17,16,18,9,7,5,6,3,4,1/E:(3,4)(5,6);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34S3O1O1O1O1O1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s1;s8;s2;s8;s8;s11s12;s11s13;s9;s9;s7s16;s10;s17;s18s20;s10;s10;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.062116 0.000000 1.629420 3.072944 0.000000 1.629184 3.016530 2.833711 0.000000 6.459799 6.878145 7.576753 6.633124 0.000000 5.379011 5.785010 6.780861 5.093635 2.282110 0.000000 5.315014 5.775364 6.542928 5.385277 1.289621 1.288516 0.000000 5.504521 4.221067 6.014252 5.550147 10.686736 9.126940 9.506789 0.000000 1.883629 2.901096 2.847055 2.862669 4.765525 4.163064 3.752805 6.978286 0.000000 6.952325 5.739652 7.377376 6.874413 12.125101 10.485931 10.937256 1.518635 8.477898 0.000000 2.937340 1.376487 3.736316 3.459749 8.078441 6.765714 6.930658 2.846229 4.184844 4.364450 0.000000 4.930722 3.704146 5.790124 4.715333 9.637614 7.937123 8.435592 1.424008 6.282029 2.557194 2.447865 0.000000 5.010652 3.701710 5.229174 5.443326 10.510521 9.185061 9.375598 1.424712 6.473417 2.558064 2.447874 2.449833 0.000000 3.690922 2.430295 4.752563 3.591974 8.288827 6.665202 7.087473 2.463991 4.907819 3.853260 1.427338 1.405126 2.833516 0.000000 3.796182 2.426878 4.041306 4.510071 9.298267 8.122928 8.193139 2.463820 5.152101 3.853247 1.427233 2.832921 1.404716 2.470917 0.000000 2.825139 3.564914 4.096014 3.145713 3.646758 2.765759 2.492953 7.460965 1.400081 8.934182 4.765286 6.537928 7.187844 5.144759 5.955198 0.000000 2.829330 3.668198 3.104499 4.096971 5.027242 5.035252 4.300413 7.811154 1.405148 9.317435 4.995134 7.294603 7.092507 5.954274 5.702517 2.477668 0.000000 4.125599 4.716442 5.206122 4.532475 2.380609 2.381669 1.490190 8.715246 2.385112 10.197771 5.984127 7.790617 8.404457 6.393426 7.134946 1.410413 2.810233 0.000000 7.292854 6.475404 7.559368 7.019356 12.830893 11.096375 11.594122 2.548247 8.991984 1.555225 5.129489 3.383367 3.399194 4.609405 4.619189 9.490396 9.869568 10.831776 0.000000 4.147005 4.809910 4.500511 5.240615 4.185125 4.812870 3.792106 9.022214 2.416206 10.538959 6.179123 8.435264 8.336063 7.061774 6.942257 2.853683 1.414551 2.431868 11.169230 0.000000 4.670152 5.255771 5.395256 5.427687 2.774957 3.653125 2.501113 9.435124 2.786564 10.946732 6.612374 8.662011 8.933192 7.259261 7.584013 2.474592 2.451463 1.412070 11.615100 1.410718 0.000000 7.541624 6.208773 7.829325 7.655971 12.757371 11.237500 11.605483 2.163249 9.028238 1.106365 4.864418 3.418438 2.701283 4.596675 4.086866 9.577219 9.743711 10.800721 2.180889 10.955631 11.448003 0.000000 7.508429 6.209060 8.118078 7.304745 12.244181 10.523595 11.067883 2.162786 8.931532 1.106442 4.864015 2.706693 3.413813 4.090279 4.592971 9.233854 9.852691 10.460626 2.180407 11.010328 11.294546 1.779214 0.000000 5.700456 4.592848 6.672322 5.226819 9.990629 8.140250 8.783201 2.180318 6.988609 2.755991 3.442148 1.096415 3.442624 2.168199 3.929319 7.067726 8.099367 8.300038 3.446831 9.189030 9.285596 3.742481 2.504370 0.000000 5.823696 4.589489 5.793629 6.360474 11.446372 10.206867 10.337037 2.180982 7.292438 2.757198 3.442282 3.442540 1.096444 3.929940 2.168229 8.110923 7.774789 9.302347 3.475140 9.027220 9.730962 2.492968 3.734591 4.346914 0.000000 3.646607 2.657045 4.981049 3.257103 7.520870 5.753479 6.302486 3.464068 4.609603 4.742919 2.177234 2.187579 3.927885 1.094627 3.454259 4.561181 5.804413 5.779103 5.426645 6.798074 6.795043 5.559626 4.814359 2.521661 5.024328 0.000000 3.831217 2.649309 3.717175 4.866742 9.366133 8.423951 8.329641 3.464840 5.054769 4.744339 2.175867 3.927435 2.188276 3.453551 1.094809 6.049391 5.339568 7.141425 5.443579 6.575758 7.389838 4.810464 5.555355 5.023848 2.523365 4.342945 0.000000 2.968381 3.624597 4.450654 2.738609 3.992963 2.445879 2.713591 7.093786 2.193292 8.508514 4.607818 6.028357 7.025191 4.685383 5.922260 1.093897 3.473063 2.187194 9.017079 3.947484 3.465035 9.244487 8.720122 6.420237 8.019626 3.936014 6.207776 0.000000 2.928596 3.762907 2.631195 4.393867 6.103820 6.100188 5.394626 7.688718 2.172660 9.163539 4.977910 7.363391 6.809894 6.109846 5.423361 3.455850 1.094662 3.904450 9.664350 2.198478 3.453890 9.505797 9.802877 8.257638 7.367286 6.147786 4.884728 4.361200 0.000000 8.397101 7.552340 8.641840 8.092137 13.876048 12.107845 12.640078 3.503380 10.093445 2.200893 6.195288 4.338949 4.352933 5.633009 5.642198 10.572295 10.969590 11.909092 1.104949 12.266051 12.705013 2.513974 2.511797 4.247296 4.273186 6.417136 6.433653 10.075014 10.754375 0.000000 7.027869 6.368446 7.062317 6.880376 12.906769 11.268004 11.673292 2.819213 8.798081 2.207348 5.079430 3.816123 3.214388 4.837457 4.371662 9.440610 9.575066 10.795841 1.104752 10.921512 11.485660 2.544461 3.106386 4.130348 3.092195 5.732579 5.034931 9.060587 9.260594 1.790354 0.000000 6.988006 6.364816 7.378056 6.482034 12.394389 10.550273 11.133491 2.816150 8.694424 2.206745 5.075247 3.189023 3.831509 4.353959 4.846022 9.087015 9.682194 10.450574 1.104636 10.972479 11.328221 3.106289 2.544693 3.047481 4.159191 5.007207 5.749451 8.519350 9.562155 1.790330 1.784198 0.000000 5.004582 5.608366 5.089187 6.205811 4.842914 5.782036 4.672384 9.776959 3.411984 11.285978 6.959545 9.293414 8.980300 7.947425 7.576089 3.947603 2.175267 3.426095 11.931775 1.093921 2.173779 11.627610 11.804233 10.098613 9.582979 7.763819 7.078812 5.041392 2.534537 13.023245 11.625674 11.798805 0.000000 5.762862 6.275951 6.456788 6.475583 2.423369 3.969283 2.690714 10.440445 3.879239 11.949127 7.629766 9.647163 9.946416 8.247845 8.599631 3.450051 3.452936 2.166749 12.658805 2.193543 1.093129 12.437441 12.263075 10.241777 10.737745 7.745823 8.388816 4.347887 4.376772 13.743580 12.550135 12.372830 2.532599 0.000000 C14H13NO5S 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 0 294.2184999999998 AuxInfo=1/0/N:19,10,12,13,14,15,8,11,2;20,21,17,16,18,9,7,5,6,3,4,1/E:(3,4)(5,6);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34S3O1O1O1O1O1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s1;s8;s2;s8;s8;s11s12;s11s13;s9;s9;s7s16;s10;s17;s18s20;s10;s10;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6132362 0.1135320 0.1046687 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= 12246 NPrTT= 62607 LenC2= 9812 LenP2D= 30510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.39D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1367.82731093501 -1367.98605887858 -0.158747943570 -1356.45900069672 11.527058181865 -1367.96980932934 -11.510808632623 -1368.38962197138 -0.419812642035 -1367.90633197949 0.483289991887 -1368.55403476453 -0.647702785042 -1368.65092519903 -0.096890434496 -1368.67242401582 -0.021498816792 -1368.68617510450 -0.013751088681 -1368.68977088768 -0.003595783183 -1368.69176205393 -0.001991166247 -1368.69193192590 -0.000169871963 -1368.69203469618 -0.000102770282 -1368.69204868797 -0.000013991792 -1368.69205249933 -0.000003811357 -1368.69210379919 -0.000051299861 -1368.69210739490 -0.000003595713 -1368.69209978554 0.000007609357 -1368.69210774261 -0.000007957064 -1368.69210845372 -0.000000711109 -1368.69210846527 -0.000000011556 -1368.69210846666 -0.000000001394 -1368.69210846725 -0.000000000588 -1368.69210846733 -0.000000000081 -1368.69210846734 -0.000000000008 -1368.69210847 26 1.363115839599e+03 -6.596328193895e+03 2.172597770755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 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= 690000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.04D+03 3.85D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.08D+03 8.64D+00. 102 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.44D+00 2.95D-01. 102 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.90D-03 7.25D-03. 86 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 9.73D-07 9.46D-05. 20 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 7.08D-11 9.33D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.57D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 517 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.481 -26.026 210.017 9.511 14.462 133.457 833.139 -128.504 569.152 92.540 25.297 371.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3109.200S 2018-04-15T23:42:05.000+02:00 -88.29861 -18.81916 -18.81910 -18.80522 -18.79389 -18.79361 -14.22994 -10.00375 -9.99224 -9.97605 -9.97159 -9.96872 -9.96561 -9.96282 -9.93950 -9.92744 -9.92716 -9.92545 -9.92477 -9.91596 -9.89877 -7.89085 -5.91119 -5.90921 -5.90688 -1.12916 -0.99063 -0.97440 -0.94194 -0.90155 -0.84956 -0.79444 -0.77232 -0.74558 -0.72261 -0.69760 -0.67457 -0.66492 -0.65067 -0.59476 -0.57705 -0.57123 -0.55705 -0.53281 -0.52260 -0.48753 -0.48270 -0.48061 -0.47754 -0.45814 -0.44807 -0.44556 -0.44403 -0.43771 -0.41525 -0.41244 -0.39665 -0.39076 -0.38809 -0.38433 -0.38207 -0.37447 -0.36871 -0.34480 -0.33793 -0.33250 -0.31242 -0.30809 -0.29675 -0.28904 -0.28691 -0.28241 -0.27669 -0.27056 -0.26965 -0.26371 -0.25652 -0.24806 -0.24478 -0.22309 -0.16216 -0.15733 -0.10359 -0.07740 -0.05667 -0.05357 -0.04431 -0.01643 0.00098 0.04591 0.05406 0.07202 0.08489 0.08736 0.09438 0.09727 0.10416 0.11364 0.12466 0.13150 0.13233 0.13815 0.14376 0.14737 0.15114 0.15320 0.16658 0.16936 0.17257 0.18841 0.19771 0.20141 0.20384 0.21274 0.21719 0.23242 0.24301 0.25382 0.25765 0.26661 0.27801 0.28367 0.28838 0.29242 0.29509 0.30062 0.30636 0.31293 0.32232 0.32569 0.32814 0.33372 0.34388 0.35089 0.35539 0.35709 0.35824 0.36350 0.36883 0.37136 0.38119 0.38579 0.38611 0.39879 0.40521 0.41338 0.42823 0.43947 0.44904 0.45220 0.45758 0.46605 0.47991 0.49955 0.50686 0.51880 0.52429 0.53510 0.54818 0.55397 0.56234 0.56666 0.59299 0.61094 0.61289 0.61971 0.63416 0.64665 0.65061 0.65114 0.65589 0.66418 0.67957 0.69928 0.71218 0.72377 0.73298 0.74484 0.75894 0.78418 0.79973 0.80312 0.81806 0.83117 0.84579 0.86463 0.88662 0.89448 0.91320 0.92276 0.92842 0.94877 0.96102 0.96950 0.99067 1.00699 1.02715 1.03146 1.05486 1.06906 1.07098 1.07853 1.10377 1.10680 1.13811 1.14700 1.16509 1.22436 1.27390 1.32158 1.32378 1.34939 1.39829 1.41365 1.45463 1.48683 1.52799 1.71848 1.73134 5.06311 5.09321 5.11323 7.34402 22.21864 22.27639 22.48845 22.50128 22.51006 22.55375 22.56414 22.59307 22.61673 22.63590 22.64386 22.67841 22.72229 22.75466 31.32243 41.38626 41.41229 41.43025 41.52961 41.53741 191.58091 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 S O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.949129 -0.380489 -0.497322 -0.492952 -0.195166 -0.187979 0.024768 0.502391 -0.023903 -0.533811 0.302892 -0.363747 -0.363556 -0.314026 -0.330402 -0.362045 -0.238105 0.407944 -0.665205 -0.166298 -0.348047 0.215281 0.216140 0.240501 0.240074 0.255388 0.256145 0.330989 0.294341 0.222901 0.225978 0.227260 0.255220 0.295712 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 S O O O O O N C C C C C C C C C C C C C C 0.949129 -0.380489 -0.497322 -0.492952 -0.195166 -0.187979 0.024768 0.502391 -0.023903 -0.102390 0.302892 -0.123246 -0.123482 -0.058638 -0.074257 -0.031056 0.056236 0.407944 0.010934 0.088922 -0.052335 0.00000 -1.19381130e+00 -8.61206293e-01 -1.25869090e+00 4.12480872e+02 -2.60261851e+01 2.10017413e+02 9.51057607e+00 1.44621106e+01 1.33457225e+02 -7.9210 -2.4005 -0.0011 -0.0009 -0.0006 4.3757 7.8777 12.2462 25.3106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.1149 12.0415 25.2948 27.3362 42.4935 51.7882 63.1276 102.8284 106.3448 150.6841 157.4027 178.2650 186.7645 207.5235 218.2826 236.3523 278.2596 322.5306 334.6337 372.3999 393.1859 400.7655 402.9929 424.8332 428.4787 451.0898 464.4974 514.0190 518.4866 573.8099 627.6186 635.9676 667.7803 686.2520 702.5517 709.4255 751.5686 788.5213 798.7996 816.1846 819.8249 825.4376 830.5276 859.2371 932.3477 941.1536 960.4529 966.1675 966.5897 976.6787 980.3161 1000.5784 1008.5661 1043.6406 1052.7445 1053.5042 1081.1594 1098.4708 1118.3074 1153.2402 1170.7800 1209.3728 1213.2509 1220.5704 1238.9265 1268.9398 1296.1738 1306.4216 1372.9912 1376.3856 1389.3801 1402.7916 1420.7945 1424.7005 1446.6644 1469.2141 1471.3462 1478.6469 1490.5235 1547.0657 1585.2783 1598.1044 1600.3868 2984.2353 2992.0117 3044.6516 3084.8833 3089.1198 3129.4779 3132.1508 3157.2448 3166.6308 3170.3214 3171.9896 3175.7463 3189.4240 2.5876 7.3331 5.9309 4.3315 6.0636 7.4445 7.5647 7.3119 9.6192 6.6573 6.3999 4.8631 5.4106 1.4760 3.6018 8.5464 5.8913 3.0494 4.9996 9.9504 8.3036 7.6581 2.9939 4.1033 3.6344 5.8295 5.4140 6.9500 6.6227 2.5126 6.8517 7.2536 3.5183 8.7812 3.9026 4.2024 3.3823 1.1591 10.5132 7.6928 1.5023 5.9630 1.2514 1.7759 14.7590 1.4207 1.4009 1.8183 1.6872 1.3740 5.9552 2.6553 1.3649 1.4510 1.9893 2.0357 1.9395 2.4617 1.2724 1.6364 1.1290 1.8114 9.6390 3.0385 1.2563 1.3186 1.3569 1.4884 3.7061 8.4824 1.1929 8.9380 3.7622 3.0401 2.3588 1.6190 1.0452 1.3296 1.1079 6.4521 6.9501 6.0466 7.6546 1.0347 1.0597 1.1021 1.1004 1.1015 1.0895 1.0895 1.0886 1.0953 1.0964 1.0940 1.0930 1.0977 0.0000 0.0006 0.0022 0.0019 0.0065 0.0118 0.0178 0.0456 0.0641 0.0891 0.0934 0.0911 0.1112 0.0375 0.1011 0.2813 0.2688 0.1869 0.3299 0.8130 0.7563 0.7247 0.2865 0.4363 0.3931 0.6989 0.6882 1.0819 1.0490 0.4874 1.5902 1.7285 0.9244 2.4365 1.1349 1.2461 1.1257 0.4246 3.9524 3.0193 0.5949 2.3938 0.5086 0.7725 7.5590 0.7414 0.7614 1.0001 0.9288 0.7722 3.3720 1.5663 0.8180 0.9311 1.2990 1.3312 1.3357 1.7501 0.9376 1.2823 0.9118 1.5609 8.3596 2.6671 1.1361 1.2510 1.3431 1.4967 4.1163 9.4677 1.3568 10.3627 4.4746 3.6357 2.9085 2.0591 1.3331 1.7128 1.4503 9.0984 10.2909 9.0986 11.5511 5.4290 5.5894 6.0192 6.1697 6.1928 6.2867 6.2973 6.3935 6.4713 6.4929 6.4855 6.4948 6.5787 0.0650 1.1053 2.8352 0.1493 0.3194 1.1026 0.3922 17.5080 6.8835 1.5583 5.3146 13.4895 4.3970 0.0671 0.5619 16.9376 42.3559 1.8888 3.7680 17.4039 11.7270 37.2685 1.3209 4.6175 13.7860 93.7487 19.4828 3.9264 36.3058 13.9182 0.5486 7.4651 11.4126 16.4512 24.4651 4.3357 0.7801 2.5100 29.3389 61.7339 14.0491 14.2690 0.2243 70.1999 56.5868 8.4376 6.0840 9.7530 0.3604 0.0918 6.4062 2.9973 1.0972 5.1562 39.8955 54.4944 40.9500 17.5077 8.1388 77.2830 27.2940 3.2954 261.5548 9.7665 0.0325 0.4100 0.0517 1.5277 0.1807 71.2377 9.5615 3.8581 5.9458 62.9612 28.0896 0.8073 16.0955 11.8244 5.5488 0.2065 10.4145 175.0995 1.9436 42.7170 41.1352 6.9707 59.9832 35.4641 13.3115 26.1797 3.9232 6.8072 4.1887 8.5186 15.5130 2.4594 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.02 0.05 0.00 0.00 0.06 0.00 0.01 0.04 -0.02 -0.07 -0.02 0.00 0.01 -0.01 -0.02 -0.08 -0.01 -0.01 -0.03 -0.02 -0.03 -0.04 -0.05 0.00 -0.07 0.01 -0.02 -0.02 -0.05 0.00 -0.06 0.01 0.00 0.00 0.01 0.00 0.02 -0.03 0.00 0.01 0.02 0.08 0.27 0.12 0.00 0.03 -0.03 0.00 0.02 0.00 -0.06 -0.28 0.17 -0.05 -0.13 -0.27 -0.04 -0.04 -0.08 0.00 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