Gaussian 09 GINC-KIMIK2072 CBGUSER 000216830 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.20496099999986 0 1 AuxInfo=1/0/N:12,13,16,10,11,8,9,14,15,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s8;s9;s10;s11;s1;s6s7s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20115.inp" -scrdir="/scratch/" chk=000216830.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 000216830 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 5 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 16 16 16 3 14 3 4 5 8 9 15 15 16 33 10 17 18 11 19 20 12 21 22 13 23 24 25 26 27 28 29 30 15 31 32 34 35 36 2.0755 1.8172 1.9035 1.6572 1.6528 1.4608 1.4625 1.2214 1.3858 1.4772 1.0224 1.5298 1.1043 1.1072 1.5296 1.1065 1.1039 1.5237 1.1087 1.11 1.5233 1.1096 1.1088 1.0975 1.0965 1.0972 1.0975 1.0971 1.0965 1.5167 1.1158 1.1106 1.102 1.1025 1.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 1 1 1 2 2 4 3 3 15 15 16 4 4 4 10 10 17 5 5 5 11 11 19 8 8 8 12 12 21 9 9 9 13 13 23 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 15 15 31 6 6 7 7 7 7 34 34 35 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 2 4 5 4 5 5 8 9 16 33 33 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 7 14 14 34 35 36 35 36 36 103.1774 120.8319 96.8163 99.4546 117.3539 117.6137 100.7121 118.3927 118.5885 120.079 122.4903 116.35 102.7501 109.1015 109.8196 112.1571 111.9177 110.7727 102.2072 109.295 110.0475 112.2191 112.2671 110.4837 110.8678 109.7874 109.3359 110.5077 110.5005 105.7097 110.8671 109.4415 109.6726 110.6587 110.772 105.2771 110.9267 112.0015 111.8885 107.1457 107.0442 107.5677 110.8797 111.9034 112.0311 107.0587 107.1596 107.5418 107.9666 107.1754 114.7612 109.1993 112.4157 105.0709 122.3872 121.4469 116.0799 110.0722 111.2498 110.6183 109.2174 107.914 107.6743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 16 16 33 33 15 15 15 33 33 33 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 1 1 31 31 32 32 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 3 3 3 14 14 14 4 4 4 5 5 5 8 8 8 9 9 9 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 2 4 5 15 31 32 8 8 8 9 9 9 10 17 18 11 19 20 6 14 6 14 34 35 36 34 35 36 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 7 6 7 6 7 -166.5879 65.8034 -36.3002 -111.7204 130.7583 14.5097 169.0549 39.0398 -89.9351 -146.4598 -14.1235 114.6838 -176.16 64.6586 -56.9271 -177.19 63.7542 -57.7415 5.9815 -177.3496 173.6563 -9.6747 -128.6481 110.1471 -9.4803 62.943 -58.2618 -177.8892 177.4021 -60.2128 55.3308 -65.5708 56.8143 172.358 59.6427 -177.9723 -62.4286 -179.4806 -57.1402 57.8796 -62.508 59.8324 174.8522 62.6425 -175.0171 -59.9973 -179.9442 60.3913 -60.4838 58.0908 -61.5738 177.5511 -58.5554 -178.2199 60.905 179.7594 60.3025 -60.5706 58.1304 -61.3265 177.8003 -58.2409 -177.6978 61.4291 -112.2236 71.0735 3.985 -172.7179 120.1827 -56.5201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 216 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 36 36 36 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= 11026 NPrTT= 52396 LenC2= 9672 LenP2D= 28622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.37D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00210 0.00296 0.00381 0.00389 0.00448 0.00457 0.00467 0.00783 0.01195 0.01808 0.02000 0.02481 0.03181 0.03768 0.03838 0.04414 0.04906 0.04927 0.05405 0.05459 0.05515 0.05521 0.05599 0.05618 0.05619 0.05653 0.06486 0.07081 0.07231 0.07558 0.08053 0.08112 0.11035 0.11179 0.11264 0.11331 0.11992 0.12036 0.13026 0.13478 0.13581 0.14520 0.15420 0.15972 0.15990 0.16003 0.16003 0.16012 0.16034 0.16048 0.16127 0.16450 0.16739 0.17421 0.18980 0.21241 0.21894 0.21955 0.22337 0.22379 0.22956 0.24067 0.24902 0.25235 0.25850 0.27140 0.28852 0.29556 0.29792 0.30042 0.30652 0.32226 0.32374 0.32615 0.32634 0.32687 0.32733 0.32785 0.32894 0.32979 0.33069 0.33214 0.33364 0.33418 0.33484 0.33964 0.33988 0.34003 0.34031 0.34076 0.34210 0.35551 0.36386 0.37065 0.37940 0.41153 0.44352 0.45081 0.48375 0.94234 1.15804 RFO step: Lambda=-1.49160175D-08. 1 2 3 0.00127994 0.00000108 0.00000000 0.00000082 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 4.29350 3.62075 3.89204 3.29352 3.30549 2.82868 2.81916 2.40474 2.59587 2.77058 1.94951 2.89176 2.09027 2.09157 2.89130 2.09352 2.09261 2.92167 2.09089 2.09065 2.92117 2.08967 2.08955 2.08629 2.08947 2.08926 2.08646 2.08972 2.08966 2.90270 2.07936 2.08798 2.09042 2.09038 2.08211 1.74518 2.06175 1.72154 1.83277 2.07246 2.03582 1.67644 2.05664 2.06591 2.12560 2.07313 2.08437 1.86871 1.89426 1.89047 1.94893 1.94660 1.91278 1.86151 1.90069 1.90363 1.94334 1.95072 1.90273 1.93531 1.90602 1.90353 1.91960 1.92145 1.87688 1.93777 1.90482 1.90191 1.92300 1.92482 1.87009 1.92937 1.94344 1.94314 1.88060 1.88062 1.88413 1.92941 1.94422 1.94457 1.87989 1.88032 1.88277 2.01175 1.83150 1.86450 1.88873 1.95219 1.91000 2.17064 2.08590 2.02590 1.93854 1.94047 1.88519 1.89746 1.90072 1.90076 -2.99603 1.03125 -0.69127 -1.78699 2.42057 0.39365 3.13849 0.88974 -1.29059 -1.59741 0.72203 2.92913 -3.12780 1.04911 -1.02638 -3.00256 1.18158 -0.89308 0.03947 3.13938 -3.11649 -0.01658 -2.14097 2.02682 -0.05768 1.01508 -1.10032 3.09838 3.12789 -1.03730 1.00923 -1.08413 1.03386 3.08039 1.06264 -3.10255 -1.05602 -3.13343 -1.01041 1.02638 -1.06204 1.06099 3.09778 1.07066 -3.08950 -1.05271 3.13947 1.04961 -1.05402 1.02949 -1.06038 3.11918 -1.03563 -3.12549 1.05407 3.13828 1.04877 -1.05462 1.02593 -1.06358 3.11621 -1.03499 -3.12450 1.05529 -2.19519 0.98593 -0.15160 3.02953 1.95367 -1.14839 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00020 0.00003 0.00004 -0.00009 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00013 0.00030 -0.00007 -0.00011 -0.00018 -0.00006 0.00007 -0.00002 0.00006 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00013 -0.00007 -0.00006 0.00008 0.00009 0.00009 0.00001 0.00000 -0.00001 -0.00006 0.00005 0.00001 0.00000 0.00006 -0.00006 -0.00022 -0.00012 -0.00015 -0.00015 -0.00013 -0.00018 0.00030 0.00008 0.00019 -0.00050 -0.00024 -0.00043 0.00074 0.00073 0.00073 0.00048 0.00051 0.00050 0.00013 0.00019 -0.00015 -0.00009 -0.00128 -0.00127 -0.00123 -0.00099 -0.00098 -0.00095 0.00007 0.00006 0.00003 0.00005 0.00004 0.00002 0.00008 0.00007 0.00004 0.00005 0.00004 0.00006 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00024 0.00023 0.00022 0.00025 0.00023 0.00023 0.00025 0.00024 0.00024 -0.00012 -0.00011 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 0.00023 0.00018 0.00012 0.00007 0.00034 0.00029 0.00004 -0.00005 -0.00004 0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00009 0.00008 0.00001 -0.00012 0.00001 0.00008 0.00001 -0.00002 0.00000 0.00004 -0.00011 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00005 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00006 0.00002 0.00004 -0.00001 0.00006 -0.00005 -0.00044 -0.00049 -0.00038 -0.00003 0.00004 0.00003 0.00039 0.00042 0.00045 0.00021 0.00023 0.00025 0.00041 0.00041 0.00047 0.00015 0.00014 0.00014 0.00001 0.00002 -0.00017 -0.00017 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2.08967 2.08955 2.08629 2.08947 2.08926 2.08645 2.08972 2.08966 2.90273 2.07935 2.08796 2.09039 2.09041 2.08212 1.74504 2.06199 1.72145 1.83275 2.07236 2.03578 1.67639 2.05662 2.06604 2.12562 2.07308 2.08439 1.86872 1.89414 1.89049 1.94899 1.94663 1.91277 1.86151 1.90063 1.90362 1.94335 1.95074 1.90277 1.93531 1.90604 1.90353 1.91957 1.92149 1.87685 1.93776 1.90481 1.90193 1.92300 1.92481 1.87009 1.92938 1.94344 1.94313 1.88061 1.88062 1.88413 1.92941 1.94422 1.94456 1.87989 1.88033 1.88277 2.01159 1.83144 1.86448 1.88875 1.95232 1.91008 2.17064 2.08590 2.02591 1.93842 1.94054 1.88524 1.89745 1.90084 1.90066 -2.99669 1.03064 -0.69181 -1.78718 2.42047 0.39351 3.13918 0.89025 -1.28995 -1.59770 0.72202 2.92895 -3.12665 1.05025 -1.02518 -3.00192 1.18224 -0.89244 0.03962 3.13959 -3.11681 -0.01684 -2.14377 2.02407 -0.06037 1.01275 -1.10260 3.09615 3.12772 -1.03750 1.00901 -1.08441 1.03356 3.08007 1.06242 -3.10280 -1.05629 -3.13333 -1.01033 1.02648 -1.06201 1.06100 3.09781 1.07076 -3.08941 -1.05260 3.13951 1.04963 -1.05397 1.02952 -1.06036 3.11922 -1.03556 -3.12544 1.05414 3.13816 1.04866 -1.05473 1.02582 -1.06368 3.11611 -1.03509 -3.12460 1.05520 -2.19446 0.98661 -0.15101 3.03006 1.95445 -1.14766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.004630 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.130635e-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 1 1 2 3 3 4 5 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 16 16 16 3 14 3 4 5 8 9 15 15 16 33 10 17 18 11 19 20 12 21 22 13 23 24 25 26 27 28 29 30 15 31 32 34 35 36 2.272 1.916 2.0596 1.7429 1.7492 1.4969 1.4918 1.2725 1.3737 1.4661 1.0316 1.5303 1.1061 1.1068 1.53 1.1078 1.1074 1.5461 1.1065 1.1063 1.5458 1.1058 1.1057 1.104 1.1057 1.1056 1.1041 1.1058 1.1058 1.536 1.1004 1.1049 1.1062 1.1062 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 1 1 1 2 2 4 3 3 15 15 16 4 4 4 10 10 17 5 5 5 11 11 19 8 8 8 12 12 21 9 9 9 13 13 23 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 15 15 31 6 6 7 7 7 7 34 34 35 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 2 4 5 4 5 5 8 9 16 33 33 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 7 14 14 34 35 36 35 36 36 99.9916 118.1296 98.6369 105.0101 118.7431 116.6438 96.0527 117.8369 118.3677 121.788 118.7815 119.4255 107.0691 108.533 108.3162 111.6652 111.5322 109.594 106.6567 108.9015 109.0699 111.3451 111.7681 109.0186 110.8849 109.2069 109.064 109.9851 110.0911 107.537 111.0259 109.1379 108.9712 110.18 110.2842 107.1482 110.5446 111.3511 111.3338 107.7505 107.7515 107.953 110.547 111.3954 111.4159 107.7097 107.7343 107.8747 115.2647 104.9374 106.8279 108.2161 111.8525 109.4349 124.3685 119.5133 116.0757 111.07 111.1807 108.0135 108.7167 108.903 108.9058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 16 16 33 33 15 15 15 33 33 33 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 1 1 31 31 32 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 3 3 3 14 14 14 4 4 4 5 5 5 8 8 8 9 9 9 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 2 4 5 15 31 32 8 8 8 9 9 9 10 17 18 11 19 20 6 14 6 14 34 35 36 34 35 36 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 7 6 7 6 -171.6601 59.0865 -39.6071 -102.387 138.6882 22.5546 179.8222 50.9784 -73.9454 -91.5247 41.3692 167.827 -179.2098 60.1097 -58.8075 -172.0337 67.6996 -51.1699 2.2617 179.8734 -178.5615 -0.9499 -122.6685 116.1281 -3.3046 58.16 -63.0435 177.5238 179.215 -59.4327 57.8248 -62.1163 59.236 176.4935 60.8847 -177.763 -60.5056 -179.5326 -57.8921 58.8075 -60.8502 60.7902 177.4898 61.3441 -177.0155 -60.3159 179.8786 60.138 -60.3908 58.9852 -60.7554 178.7157 -59.337 -179.0775 60.3936 179.8104 60.0904 -60.4253 58.7814 -60.9386 178.5457 -59.3007 -179.0207 60.4637 -125.7754 56.4899 -8.6859 173.5793 111.9371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.20496099999986 AuxInfo=1/0/N:12,13,16,10,11,8,9,14,15,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s8;s9;s10;s11;s1;s6s7s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.461313 0.000000 2.075466 1.903538 0.000000 2.805412 3.044460 1.657207 0.000000 2.857694 3.044983 1.652833 2.548812 0.000000 3.578331 6.861869 5.130260 4.816135 5.273074 0.000000 3.218472 5.656299 3.928475 2.989650 4.308006 2.285986 0.000000 4.224765 3.397773 2.679992 1.460756 3.369649 6.115892 4.066332 0.000000 4.180765 3.279948 2.680351 3.623060 1.462526 6.697068 5.708444 3.987073 0.000000 5.003131 4.814793 3.921945 2.336742 4.558861 6.052133 3.790600 1.529771 5.322973 0.000000 5.030555 4.790126 3.913557 4.621570 2.329106 6.893497 6.140531 5.009363 1.529607 6.133717 0.000000 6.461228 5.722555 5.172608 3.720920 5.741351 7.522546 5.242764 2.514437 6.239383 1.523683 7.027602 0.000000 6.442293 5.660329 5.172031 5.917328 3.716164 8.405021 7.631927 6.070348 2.513976 7.239919 1.523300 7.925753 0.000000 1.817186 4.841178 3.054389 3.266254 2.960302 2.392718 2.463507 4.664477 4.366345 5.158682 4.683226 6.655893 6.193900 0.000000 2.702361 5.773940 3.991300 3.611436 4.173114 1.221424 1.385830 4.921073 5.615737 4.964869 5.926207 6.461286 7.448830 1.516673 0.000000 4.516661 6.862545 5.259649 4.118417 5.746520 2.793950 1.477218 4.935644 7.117909 4.227475 7.533380 5.488386 9.003359 3.843095 2.480878 0.000000 4.708093 3.649187 2.953793 2.099774 3.113853 6.588801 4.630478 1.104302 3.406326 2.198622 4.285236 2.839685 5.208147 4.940022 5.378454 5.596114 0.000000 4.549098 2.967011 2.905052 2.111033 3.904714 6.839691 4.856617 1.107200 4.357556 2.197855 5.584974 2.789839 6.527479 5.346987 5.662037 5.672820 1.820070 0.000000 4.310924 3.055897 2.952285 4.245612 2.105446 7.180509 6.378432 4.684808 1.106535 6.113037 2.200954 7.034415 2.816470 4.792291 6.151606 7.815597 4.231184 4.849663 0.000000 4.755022 3.210267 2.915779 3.531759 2.112934 7.280080 5.977001 3.475972 1.103907 4.845438 2.199539 5.544659 2.817062 5.043368 6.127711 7.295384 2.731871 3.757367 1.816024 0.000000 5.035447 5.405508 4.175282 2.569679 4.491713 5.519287 3.276807 2.172072 5.341549 1.108743 5.898789 2.175915 7.066110 4.793016 4.481217 3.681919 2.521153 3.108122 6.244593 4.983902 0.000000 4.812296 4.958641 4.092274 2.521162 5.013577 5.713568 3.484891 2.167224 5.951940 1.110029 6.849292 2.176794 8.047624 5.116948 4.715232 3.702067 3.101647 2.548544 6.642024 5.587342 1.768602 0.000000 4.793713 5.154793 4.128905 4.985114 2.528088 6.461640 6.083404 5.639448 2.168157 6.717771 1.109648 7.761267 2.178177 4.287073 5.624319 7.506557 5.060053 6.241519 2.537162 3.104515 6.414248 7.319024 0.000000 5.188249 5.248942 4.107294 4.414843 2.537697 6.570128 5.675737 4.717783 2.170512 5.627934 1.108821 6.486715 2.178986 4.559973 5.600557 6.981403 3.936269 5.465196 3.107809 2.540660 5.236711 6.409577 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4.164093 5.922597 8.299733 6.026871 2.805144 7.097431 2.203725 7.549787 1.105590 8.900147 7.376543 7.202956 6.194194 3.197428 2.626592 7.957657 7.001765 3.113729 2.550287 7.812756 6.857989 1.784790 1.788437 0.000000 7.246689 6.864991 6.219489 7.117727 4.612344 8.901571 8.570570 7.268229 3.496166 8.425656 2.192407 8.990634 1.104105 6.915288 8.155461 9.864787 6.369118 7.685306 3.817694 3.828905 8.243364 9.281911 2.528262 2.533112 9.900497 8.348776 9.381952 0.000000 6.191467 6.116880 5.532629 6.752403 4.159676 8.234280 8.082538 7.225647 2.806094 8.498616 2.204450 9.308588 1.105831 6.096517 7.507553 9.481101 6.523611 7.584974 2.624933 3.189427 8.361921 9.196812 2.555650 3.116432 10.254794 8.854296 9.652711 1.784580 0.000000 6.722545 5.628801 5.471020 6.632048 4.166661 9.120961 8.519060 6.773934 2.809052 8.124543 2.204687 8.698008 1.105803 6.874073 8.215470 9.880374 5.981518 6.953201 3.183521 2.639694 8.166673 8.890927 3.115633 2.554464 9.709126 8.165378 8.896201 1.784836 1.787827 0.000000 2.443109 5.854904 4.054481 4.445476 3.978020 2.512955 3.368578 5.809455 4.613373 6.404762 5.295625 7.868172 6.336744 1.100351 2.151024 4.626854 5.915561 6.520044 4.096370 5.507290 5.939001 6.515315 4.719127 5.973313 8.437007 8.029927 8.467697 7.005150 6.032701 7.064925 0.000000 2.473398 4.951869 2.944776 3.098219 2.494482 3.122985 2.836338 4.270645 3.463409 4.939257 4.033843 6.309722 5.342012 1.104909 2.200839 4.227291 4.217111 5.083508 3.366656 4.386957 4.470744 5.270297 3.506067 4.487605 6.950295 6.353248 6.942339 5.972149 5.340609 6.036361 1.800185 0.000000 2.981327 4.861579 3.088232 1.904814 3.747276 3.243655 1.031635 3.029271 5.176078 3.071977 5.966769 4.609099 7.436531 2.589654 2.077466 2.167943 3.633538 3.803100 5.382819 5.725381 2.743108 2.939926 5.700251 6.027841 5.049571 5.084910 5.194448 8.103935 7.651694 7.903308 3.645900 2.734990 0.000000 5.386338 7.269253 5.569374 4.087793 5.945652 3.650672 2.130576 4.545569 7.395732 3.649188 7.869045 4.795691 9.388465 4.490097 3.228761 1.106205 5.093133 5.399493 7.678969 8.021245 2.897999 3.385284 7.412744 7.770179 4.664807 5.343319 5.620760 9.865216 9.679820 9.959568 5.327854 4.618336 2.552310 0.000000 4.885475 6.978753 5.492356 4.224139 6.327322 3.605945 2.131930 4.988009 7.743311 4.323581 8.514904 5.613592 9.986388 4.469641 3.192667 1.106182 5.783714 5.598034 7.868486 8.273461 3.959308 3.665428 8.158375 8.552374 5.577124 6.365077 6.184369 10.618359 10.157536 10.481460 5.251478 4.960236 2.580781 1.797957 0.000000 5.121979 7.810080 6.017835 4.905682 6.442376 2.391459 2.088684 5.773638 7.776842 5.186101 8.330938 6.481795 9.764651 4.059410 2.534112 1.101806 6.314634 6.599501 7.807779 8.508422 4.480718 4.849749 7.757915 8.461004 6.434723 7.010768 7.250937 10.283421 9.858297 10.425647 4.610843 4.537503 3.023187 1.796492 1.796504 0.000000 0.3463919 0.2463345 0.1987636 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 52396 LenC2= 9552 LenP2D= 28114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.57D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1771.18643009257 -1770.59295863987 0.593471452700 -1771.34255020966 -0.749591569788 -1771.47930353007 -0.136753320405 -1771.62527381051 -0.145970280443 -1771.67166692650 -0.046393115992 -1771.67504325166 -0.003376325164 -1771.67591691239 -0.000873660728 -1771.67599502102 -0.000078108623 -1771.67600204821 -0.000007027189 -1771.67603182314 -0.000029774938 -1771.67602944413 0.000002379010 -1771.67603284914 -0.000003405004 -1771.67603285748 -0.000000008347 -1771.67603292006 -0.000000062579 -1771.67603292459 -0.000000004527 -1771.67603292482 -0.000000000227 -1771.67603292480 0.000000000016 -1771.67603292484 -0.000000000044 -1771.67603292 19 1.766733751566e+03 -7.479534127394e+03 2.293556428008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41098407e-01 1.67294709e+00 1.88743170e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005448892 -0.022173893 -0.052738519 -0.008131029 0.068474625 -0.047516851 0.004444914 -0.027618906 0.005250546 0.026734360 -0.000941661 0.020686904 -0.023796760 -0.005186847 0.021200511 0.011656444 -0.067598095 -0.014404999 0.012096329 -0.005604746 0.001643977 0.013222534 -0.004847060 0.008021034 -0.011595564 -0.011648219 0.009313896 0.001553493 0.000299732 0.001205071 -0.001138506 -0.001419034 0.001033167 0.006254823 0.002565841 0.005228725 -0.007621299 0.000203253 0.004280229 -0.017218224 -0.022362429 0.017930022 -0.004868124 0.049775757 0.024882215 -0.002582348 -0.003475060 0.000448755 -0.000176983 0.003630963 0.002150154 -0.000935553 0.000315099 0.001181468 -0.000491773 0.002596306 0.001533186 -0.001647541 0.003047608 -0.000278583 -0.002257287 0.001871898 0.000140941 -0.002403610 0.002823462 -0.000954602 0.000715073 0.003265281 -0.001841790 0.000697448 0.002883712 -0.001450310 0.003922771 -0.001040597 0.002712285 -0.004688892 0.001786479 0.003811312 0.000974136 0.003837042 -0.004047028 -0.002969464 -0.002132386 0.003193124 -0.002614878 0.001250990 -0.005063866 0.002425950 0.005333184 0.002587458 0.008684729 0.004689663 0.000837685 0.005511825 0.005829045 -0.006954670 -0.007657282 0.002763748 -0.004356368 0.001410234 0.001153383 0.002261569 0.002083732 0.002059882 -0.001160096 -0.005042570 0.005591981 -0.000766551 0.068474625 0.014936982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1771.72475472122 -1771.72485893557 -0.000104214348 -1771.72485780019 0.000001135372 -1771.72539274884 -0.000534948649 -1771.72539247366 0.000000275179 -1771.72539311633 -0.000000642665 -1771.72539391461 -0.000000798278 -1771.72539394429 -0.000000029683 -1771.72539394943 -0.000000005140 -1771.72539395014 -0.000000000708 -1771.72539395032 -0.000000000184 -1771.72539395029 0.000000000029 -1771.72539395 12 1.765320919482e+03 -7.360866410814e+03 2.235152687796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|36 H 1S|2S 0.74116 1.22718 0.97974 1.00709 1.09328 0.88959 1.81107 1.78700 1.79407 0.20942 0.21312 0.21215 0.85457 0.54257 0.63381 0.97391 0.39244 0.56802 0.74115 1.22721 0.97906 1.00888 1.08561 0.92616 1.80441 1.78935 1.79900 0.21099 0.21329 0.21163 0.75999 0.57084 0.69468 0.91300 0.51145 0.76177 0.74240 1.22706 0.95721 1.02370 1.01182 0.64057 1.82652 1.83109 1.82811 0.16710 0.16354 0.16532 0.50008 0.58473 0.54169 0.39418 0.52525 0.31450 1.13247 0.85938 0.93591 0.96394 1.11750 1.12731 1.14263 0.42598 0.43832 0.39599 1.13250 0.85931 0.94104 0.96987 0.98586 1.28406 1.10579 0.26694 0.49393 0.44189 1.13254 0.85919 0.97401 0.85759 1.27562 1.02866 1.06741 0.45563 0.22762 0.40428 1.15915 0.83120 0.82413 0.70709 0.96400 1.00759 1.14235 0.10371 0.18788 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0.51163 0.26984 0.51100 0.25918 0.50374 0.22281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.069787 -0.208444 0.555112 -0.539426 -0.481179 -0.282547 -0.378023 -0.192614 -0.225386 -0.368000 -0.361375 -0.675152 -0.673743 -0.767401 0.295716 -0.607612 0.226945 0.227406 0.216041 0.233492 0.215133 0.217960 0.218432 0.216728 0.230756 0.214045 0.216723 0.229906 0.214200 0.215220 0.303610 0.312964 0.408922 0.218532 0.229825 0.273447 0.00000 -2.46663941e-01 1.47239809e+00 1.54851739e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6270 3.7425 3.9359 5.4672 -101.0453 -145.7200 -128.4264 5.2530 2.4170 4.1822 24.0186 -20.6561 -3.3625 5.2530 2.4170 4.1822 20.9771 200.4581 194.9998 -10.1574 20.3001 68.8483 12.5662 16.1461 75.5942 -6.1546 -3629.5579 -3780.0805 -1767.7752 298.0920 -179.6738 513.5992 -193.1151 -193.7729 -137.9690 -1106.4565 -915.0808 -814.0692 -45.5905 -35.8115 131.8709 0 -1771.725394 9.674E-9 8.107E-6 17.8572383,-15.3573013,-2.499937,3.9054727,1.7969677,3.1093919 C01 [X(C9H20N1O3P1S2)] -0.2466639 1.4723981 1.5485174 @ -0.000000644 -0.000020296 -0.000004498 -0.000007169 -0.000012904 0.000001068 -0.000008646 0.000029202 -0.000011911 0.000007296 -0.000006683 0.000008922 -0.000019307 0.000009482 0.000003637 0.000007932 -0.000012964 -0.000006318 0.000003652 -0.000003384 0.000007411 0.000000148 -0.000002129 0.000009520 0.000009981 -0.000006022 0.000005136 0.000002620 0.000002092 -0.000018175 -0.000001465 -0.000008094 0.000015992 0.000005489 0.000009115 0.000001815 -0.000001746 -0.000007695 0.000010183 -0.000016991 0.000015964 -0.000011746 0.000017842 0.000016564 -0.000007807 0.000000114 0.000005218 -0.000000785 -0.000003703 -0.000007516 -0.000005031 -0.000007817 0.000009375 -0.000001600 -0.000001827 -0.000004760 0.000004804 -0.000001844 -0.000003661 0.000005771 0.000004971 0.000002629 0.000000897 -0.000004643 0.000002284 -0.000003515 0.000003092 -0.000003908 0.000003408 -0.000000928 -0.000004088 0.000006770 -0.000001038 0.000003926 -0.000004582 -0.000000466 0.000002623 -0.000003744 -0.000003738 0.000002476 -0.000006334 0.000001844 -0.000008539 0.000009207 -0.000001097 -0.000007880 0.000009297 -0.000001067 -0.000007454 0.000008983 0.000005258 -0.000001440 0.000003693 0.000002415 -0.000003069 0.000000749 -0.000002989 0.000006451 0.000000130 0.000004386 0.000012753 -0.000014255 0.000004583 -0.000000291 -0.000011851 0.000005501 0.000002621 -0.000005239 265.20496099999986 AuxInfo=1/0/N:12,13,16,10,11,8,9,14,15,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s8;s9;s10;s11;s1;s6s7s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000216830 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H20NO3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.20496099999986 0 1 AuxInfo=1/0/N:12,13,16,10,11,8,9,14,15,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s8;s9;s10;s11;s1;s6s7s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21372.inp" -scrdir="/scratch/" chk=000216830-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 000216830 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000228 0.000063 0.116334 0.028219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.219164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1588.6674384019 224 500 224 76 76 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.20496099999986 AuxInfo=1/0/N:12,13,16,10,11,8,9,14,15,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s8;s9;s10;s11;s1;s6s7s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717036 0.000000 2.272024 2.059581 0.000000 3.064139 3.275934 1.742856 0.000000 3.206293 3.245407 1.749192 2.596177 0.000000 3.918772 7.283357 5.362692 4.905373 5.515213 0.000000 3.303270 5.768462 3.931761 2.917747 4.438523 2.340920 0.000000 4.526533 3.712608 2.777518 1.496875 3.225143 6.122550 4.008179 0.000000 3.996632 3.594476 2.786567 4.019178 1.491837 6.562735 5.803031 4.536774 0.000000 5.399717 5.126445 4.079297 2.434545 4.497172 6.104279 3.863230 1.530255 5.892990 0.000000 5.236829 4.985669 4.075781 4.936489 2.423843 7.105200 6.505204 5.205182 1.530008 6.408139 0.000000 6.866214 6.029684 5.306875 3.823892 5.554341 7.553016 5.354510 2.533553 6.815407 1.546080 7.149190 0.000000 6.339740 5.865996 5.312564 6.378802 3.815809 8.360445 7.951013 6.639482 2.535278 7.899477 1.545816 8.570413 0.000000 1.916017 5.140603 3.216180 3.376967 3.294070 2.429937 2.470093 4.743754 4.228591 5.313252 4.994399 6.787858 6.219985 0.000000 2.922801 6.065334 4.131083 3.643634 4.395272 1.272531 1.373675 4.906998 5.550948 5.025888 6.212125 6.517502 7.542712 1.536041 0.000000 4.666841 6.957477 5.246116 3.977358 5.793679 2.871403 1.466130 4.766011 7.201833 4.146186 7.826130 5.473254 9.304403 3.854146 2.481605 0.000000 4.901969 3.964836 2.991984 2.125252 2.820504 6.439195 4.538965 1.106125 4.000598 2.194308 4.409031 2.820180 5.833734 4.916814 5.255016 5.389721 0.000000 4.892639 3.241574 2.978205 2.122962 3.728755 6.970721 4.821038 1.106808 4.857335 2.193162 5.670354 2.808506 6.987826 5.475111 5.726986 5.553220 1.808220 0.000000 3.638210 3.901806 3.071691 4.491905 2.126893 6.317476 5.887359 5.279653 1.107846 6.598996 2.191384 7.660015 2.808156 3.944596 5.410453 7.338924 4.887435 5.605834 0.000000 4.475890 3.055037 2.941434 4.293140 2.128691 7.436535 6.467094 4.623963 1.107364 6.094006 2.196322 6.888585 2.818314 5.063043 6.353956 7.840996 4.119027 4.694072 1.803644 0.000000 5.362135 5.722684 4.326270 2.657901 4.470885 5.415424 3.330782 2.163319 5.906195 1.106452 6.264611 2.187218 7.797420 4.886552 4.444577 3.537488 2.520265 3.097391 6.560212 6.297236 0.000000 5.335185 5.246759 4.304827 2.642135 5.076597 6.010007 3.680098 2.161378 6.502222 1.106323 7.191918 2.188480 8.679278 5.422500 4.966709 3.758679 3.096091 2.524549 7.094792 6.677281 1.784902 0.000000 5.145952 5.619850 4.344770 5.006911 2.632489 6.422562 6.085220 5.407688 2.161732 6.437477 1.105806 7.269885 2.189000 4.513499 5.659818 7.369950 4.644144 6.051028 2.524793 3.098315 6.108049 7.215723 0.000000 5.765022 5.079441 4.259619 4.838778 2.637615 7.517973 6.647630 4.786075 2.159530 5.934034 1.105741 6.471377 2.190284 5.510252 6.562279 7.871260 3.846318 5.236343 3.093641 2.525198 5.836780 6.819436 1.779467 0.000000 7.579695 7.033846 6.219810 4.622690 6.482215 7.804440 5.648124 3.494934 7.793355 2.192542 8.079145 1.104018 9.526333 7.365430 6.882476 5.479346 3.827933 3.819794 8.605302 7.931797 2.527063 2.530855 8.106934 7.406249 0.000000 7.199274 6.251002 5.495770 4.171580 5.407063 7.879061 5.819881 2.803442 6.549733 2.204026 6.665735 1.105700 8.035646 6.989419 6.852191 6.063890 2.638063 3.178381 7.479390 6.634185 2.551369 3.114878 6.796728 5.874675 1.784867 0.000000 7.181812 5.822546 5.482714 4.164094 5.922598 8.299733 6.026872 2.805144 7.097431 2.203725 7.549788 1.105590 8.900147 7.376543 7.202957 6.194194 3.197429 2.626592 7.957657 7.001766 3.113730 2.550287 7.812756 6.857989 1.784790 1.788437 0.000000 7.246689 6.864991 6.219489 7.117727 4.612344 8.901571 8.570570 7.268229 3.496166 8.425656 2.192407 8.990635 1.104104 6.915287 8.155461 9.864788 6.369119 7.685307 3.817694 3.828905 8.243364 9.281912 2.528262 2.533112 9.900497 8.348777 9.381953 0.000000 6.191467 6.116880 5.532629 6.752403 4.159676 8.234280 8.082537 7.225647 2.806095 8.498615 2.204450 9.308588 1.105830 6.096517 7.507553 9.481101 6.523611 7.584974 2.624933 3.189426 8.361921 9.196811 2.555649 3.116432 10.254793 8.854295 9.652711 1.784579 0.000000 6.722545 5.628801 5.471021 6.632048 4.166661 9.120962 8.519061 6.773935 2.809052 8.124542 2.204688 8.698008 1.105803 6.874073 8.215470 9.880374 5.981518 6.953201 3.183521 2.639695 8.166673 8.890927 3.115633 2.554464 9.709126 8.165378 8.896201 1.784836 1.787826 0.000000 2.443109 5.854904 4.054481 4.445475 3.978020 2.512954 3.368577 5.809455 4.613373 6.404761 5.295625 7.868171 6.336745 1.100351 2.151024 4.626854 5.915561 6.520044 4.096371 5.507291 5.939000 6.515315 4.719128 5.973313 8.437006 8.029927 8.467697 7.005150 6.032701 7.064925 0.000000 2.473398 4.951869 2.944775 3.098219 2.494482 3.122986 2.836338 4.270645 3.463409 4.939257 4.033843 6.309722 5.342012 1.104909 2.200839 4.227291 4.217111 5.083508 3.366656 4.386957 4.470744 5.270298 3.506067 4.487605 6.950295 6.353248 6.942339 5.972149 5.340609 6.036361 1.800185 0.000000 2.981327 4.861579 3.088232 1.904813 3.747276 3.243655 1.031636 3.029271 5.176078 3.071976 5.966768 4.609099 7.436531 2.589654 2.077467 2.167943 3.633538 3.803100 5.382819 5.725381 2.743108 2.939926 5.700252 6.027841 5.049571 5.084910 5.194448 8.103935 7.651694 7.903308 3.645900 2.734990 0.000000 5.386337 7.269253 5.569373 4.087792 5.945652 3.650672 2.130576 4.545569 7.395732 3.649188 7.869045 4.795691 9.388465 4.490097 3.228761 1.106205 5.093133 5.399492 7.678969 8.021245 2.897998 3.385284 7.412744 7.770179 4.664806 5.343319 5.620760 9.865216 9.679819 9.959568 5.327853 4.618336 2.552310 0.000000 4.885475 6.978753 5.492356 4.224139 6.327323 3.605945 2.131930 4.988010 7.743311 4.323582 8.514904 5.613593 9.986388 4.469642 3.192667 1.106182 5.783714 5.598034 7.868486 8.273461 3.959308 3.665429 8.158376 8.552374 5.577125 6.365078 6.184369 10.618360 10.157535 10.481460 5.251477 4.960236 2.580781 1.797957 0.000000 5.121978 7.810080 6.017835 4.905681 6.442376 2.391460 2.088684 5.773639 7.776842 5.186101 8.330939 6.481795 9.764651 4.059411 2.534113 1.101806 6.314635 6.599501 7.807779 8.508423 4.480718 4.849749 7.757916 8.461005 6.434723 7.010769 7.250937 10.283422 9.858297 10.425648 4.610843 4.537504 3.023188 1.796492 1.796503 0.000000 C9H20NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.20496099999986 AuxInfo=1/0/N:12,13,16,10,11,8,9,14,15,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s8;s9;s10;s11;s1;s6s7s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3463920 0.2463345 0.1987636 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= 11026 NPrTT= 52396 LenC2= 9552 LenP2D= 28114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.57D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1771.21697776793 -1770.51169543178 0.705282336152 -1771.33055435388 -0.818858922096 -1771.39424345479 -0.063689100908 -1771.67920123078 -0.284957775997 -1771.71572777777 -0.036526546983 -1771.72180089117 -0.006073113409 -1771.72456644300 -0.002765551822 -1771.72506673191 -0.000500288911 -1771.72524820511 -0.000181473201 -1771.72525538942 -0.000007184311 -1771.72523371243 0.000021676988 -1771.72523201610 0.000001696328 -1771.72523437691 -0.000002360810 -1771.72523431434 0.000000062574 -1771.72523440841 -0.000000094071 -1771.72523441618 -0.000000007770 -1771.72523441682 -0.000000000636 -1771.72523441686 -0.000000000041 -1771.72523441679 0.000000000071 -1771.72523442 20 1.765321671042e+03 -7.360868503160e+03 2.235154159300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. Keep J ints in memory in canonical form, NReq=323238460. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.26D+02 6.08D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.21D+02 2.12D+00. 108 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.75D-01 1.09D-01. 108 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.34D-04 1.13D-03. 63 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.86D-08 1.88D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.94D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.02D-16 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.156 17.131 196.292 17.674 13.025 161.012 328.473 87.734 387.778 64.938 57.512 322.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2177.700S 2017-11-21T22:35:20.000+01:00 -88.11649 -88.07802 -76.50528 -18.81594 -18.81099 -18.72888 -14.01701 -9.99920 -9.97031 -9.96656 -9.94560 -9.92233 -9.91788 -9.91283 -9.90437 -9.90050 -7.71636 -7.67850 -6.47572 -5.74014 -5.73514 -5.72526 -5.70494 -5.69119 -5.69091 -4.69231 -4.69186 -4.69109 -0.97490 -0.94212 -0.93931 -0.83533 -0.74763 -0.72733 -0.72423 -0.69297 -0.64824 -0.63748 -0.62660 -0.60556 -0.55390 -0.54975 -0.53447 -0.51885 -0.47049 -0.46130 -0.45022 -0.44879 -0.43358 -0.42798 -0.41072 -0.40296 -0.39468 -0.38824 -0.37950 -0.37613 -0.36525 -0.35539 -0.34887 -0.34533 -0.33802 -0.33421 -0.33115 -0.32626 -0.31468 -0.30994 -0.30899 -0.30551 -0.29550 -0.27200 -0.26390 -0.24200 -0.22839 -0.22546 -0.20878 -0.19751 -0.11590 -0.05294 -0.04642 -0.03560 -0.00596 0.02549 0.05301 0.06313 0.07323 0.07919 0.08984 0.09509 0.10315 0.10775 0.11114 0.12504 0.13645 0.13864 0.14153 0.15058 0.15689 0.15997 0.16122 0.16411 0.16439 0.17064 0.17418 0.17724 0.17860 0.19136 0.19386 0.20100 0.20838 0.21199 0.21741 0.23881 0.25375 0.25552 0.26088 0.26384 0.26962 0.26998 0.28052 0.28442 0.29074 0.29335 0.30658 0.31255 0.31776 0.32914 0.33747 0.34423 0.35033 0.36529 0.37218 0.39066 0.39766 0.41184 0.42745 0.43752 0.43933 0.45075 0.45832 0.47546 0.48402 0.48548 0.51300 0.54176 0.56136 0.58136 0.58533 0.59996 0.61514 0.63217 0.63909 0.64983 0.66853 0.71853 0.75443 0.76392 0.78680 0.80109 0.80923 0.83086 0.84472 0.86149 0.86991 0.88786 0.90207 0.92639 0.93733 0.94632 0.96706 0.97811 0.98886 0.99800 1.01216 1.03101 1.03544 1.05056 1.05976 1.06666 1.07900 1.08798 1.09292 1.11569 1.12134 1.13084 1.13592 1.17020 1.18034 1.19334 1.23132 1.24990 1.29020 1.30333 1.36988 1.56072 1.65548 1.66612 4.60509 4.66430 4.70223 5.10730 5.11259 5.12332 5.12855 5.19071 5.21746 6.27653 7.27309 7.34275 22.39813 22.45658 22.46513 22.54550 22.57828 22.58046 22.59893 22.62856 22.63092 31.48850 41.42826 41.48586 41.55364 166.64652 191.46146 191.56770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.069748 -0.208685 0.555674 -0.539408 -0.481312 -0.282593 -0.378000 -0.192627 -0.225418 -0.368086 -0.361443 -0.675071 -0.673767 -0.767548 0.295761 -0.607602 0.226935 0.227417 0.216093 0.233515 0.215145 0.217988 0.218467 0.216743 0.230747 0.214020 0.216706 0.229913 0.214221 0.215231 0.303596 0.312950 0.408895 0.218520 0.229824 0.273450 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 S S P O O O N C C C C C C C C C 0.069748 -0.208685 0.555674 -0.539408 -0.481312 -0.282593 0.030895 0.261726 0.224191 0.065047 0.073767 -0.013598 -0.014402 -0.151003 0.295761 0.114191 0.00000 8.62734365e-01 1.59171997e+00 -1.16200057e+00 2.03155684e+02 1.71308324e+01 1.96291975e+02 1.76738406e+01 1.30251723e+01 1.61012171e+02 -7.9222 -0.0020 -0.0016 0.0002 2.0266 6.0421 16.8151 24.3642 29.8236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0541 24.1940 29.7933 38.8250 46.5577 51.2983 59.0216 84.6529 94.7767 105.0250 111.4186 112.3057 119.1653 135.0585 169.0443 186.7528 204.3918 216.0178 221.9479 225.4866 248.3154 265.7181 270.0753 293.3892 372.6104 374.7230 392.2289 399.0185 458.8475 530.9332 568.9755 645.8441 688.2337 701.9820 713.1023 763.7000 768.7201 784.6598 843.0290 884.4651 887.1428 888.0006 892.3012 892.6278 936.4640 951.4961 1046.7864 1048.5869 1077.1514 1119.7033 1127.4591 1128.2928 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1.0690 1.0698 1.0556 1.0552 1.0635 1.0439 1.0517 1.0805 1.0808 1.5205 6.0073 1.0351 1.0556 1.0362 1.0360 1.0572 1.0576 1.0595 1.0615 1.1048 1.1029 1.1019 1.1041 1.1065 1.1037 1.1038 1.0992 1.0994 1.0983 1.1024 1.0828 0.0006 0.0015 0.0019 0.0016 0.0028 0.0044 0.0092 0.0210 0.0292 0.0183 0.0088 0.0237 0.0296 0.0399 0.1033 0.1009 0.0853 0.0315 0.1068 0.0345 0.1778 0.2907 0.2254 0.1990 0.3641 0.4559 0.3717 0.5626 1.1254 0.8238 2.7697 1.1818 2.7778 1.5025 3.1349 0.3702 0.3739 0.4048 1.1053 0.5403 0.7252 0.6922 1.0678 0.8984 2.0178 2.9166 1.8989 1.8726 2.5573 0.9619 1.6424 1.6506 1.0831 1.1092 1.2684 0.9438 1.1247 1.1313 1.0928 1.0613 1.0735 2.5086 1.3219 1.3651 1.5135 1.5078 1.3781 1.3808 1.3615 1.3144 1.3717 1.3636 1.3691 1.3588 1.3605 1.3717 1.3483 1.3702 1.4129 1.4135 2.1989 9.3186 5.3969 5.5131 5.4325 5.4330 5.5682 5.6032 5.6368 5.7226 6.0049 6.0122 6.0469 6.0935 6.1298 6.1928 6.1936 6.1711 6.1777 6.2483 6.3391 7.2313 0.3413 0.1375 0.0542 0.8188 1.0143 0.7852 6.0267 1.6493 1.7649 0.0010 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