Gaussian 09 GINC-KIMIK2028 CBGUSER 000262047 EM64L-G09RevD.01 8-Mar-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 231.1223609999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.4/rA:32P4OO1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s6;s7;s8;s9;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24656.inp" -scrdir="/scratch/" chk=000262047.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262047 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 4 5 26 6 8 7 9 10 18 11 19 12 20 13 21 14 16 15 17 14 22 15 23 24 25 27 28 29 30 31 32 1.6867 1.4927 1.8405 1.8408 0.9923 1.3927 1.3918 1.3908 1.3938 1.4049 1.094 1.4071 1.0916 1.4018 1.0927 1.4 1.0951 1.4058 1.494 1.4039 1.4942 1.3961 1.0889 1.3976 1.0888 1.0891 1.0892 1.0979 1.1001 1.0991 1.0999 1.0993 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 1 1 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 26 6 8 8 7 9 9 10 18 18 11 19 19 12 20 20 13 21 21 14 16 16 15 17 17 14 22 22 15 23 23 12 24 24 13 25 25 27 28 29 28 29 29 30 31 32 31 32 32 110.9937 102.1469 103.0251 117.6727 115.8304 105.3645 113.8526 119.4678 118.5199 122.0106 120.8902 117.2019 121.9059 119.1554 121.2502 119.5866 119.1677 121.7385 119.0935 118.698 122.065 119.2339 118.8164 121.6294 119.5542 119.4055 120.7011 119.8928 119.4455 119.79 120.7642 120.255 119.8306 119.9139 120.2096 119.9149 119.8755 120.4709 119.7423 119.7861 120.4543 119.907 119.6387 112.8073 111.1063 111.4838 106.8528 107.0583 107.2249 111.1035 111.4765 112.7819 107.273 106.9668 106.936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 6 6 16 16 6 6 6 14 14 14 7 7 17 17 7 7 7 15 15 15 8 8 22 22 9 9 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 15 26 26 26 6 8 6 8 6 8 7 9 7 9 7 9 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 14 16 14 16 15 17 15 17 14 22 14 22 15 23 15 23 12 24 12 24 27 28 29 27 28 29 13 25 13 25 30 31 32 30 31 32 10 24 10 24 11 25 11 25 -3.2282 -129.4865 121.3676 -18.5225 161.0223 -140.3036 39.2412 88.8287 -91.6265 58.2465 -121.2589 179.6141 0.1087 -48.4645 132.03 -179.8035 1.2186 0.6681 -178.3097 179.699 -0.9462 -0.7683 178.5865 -179.6175 0.2052 -0.1356 179.6871 179.7733 -0.1941 0.2733 -179.6941 -0.0949 -179.8142 178.9003 -0.819 -0.0606 179.7617 -179.888 -0.0657 0.2976 -179.9513 -179.0758 0.6753 -0.2149 179.8858 179.7532 -0.1461 -0.3572 179.9588 179.3644 -0.3196 -3.0247 116.9378 -123.5217 177.2574 -62.7801 56.7604 0.1146 -179.955 -179.7059 0.2246 -64.4007 55.1939 175.5097 115.4191 -124.9862 -4.6705 0.2554 179.9392 -179.4956 0.1883 0.0247 -179.9059 179.9241 -0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8443 LenP2D= 27122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.68D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00195 0.00481 0.00710 0.00860 0.01534 0.01554 0.01571 0.01593 0.02034 0.02051 0.02069 0.02078 0.02092 0.02104 0.02109 0.02118 0.02130 0.02133 0.02152 0.02190 0.02295 0.02597 0.06713 0.07167 0.07178 0.07256 0.07259 0.08700 0.11525 0.12033 0.15246 0.15635 0.15923 0.15984 0.15999 0.16001 0.16002 0.16002 0.16005 0.16012 0.16033 0.16093 0.16134 0.17005 0.17141 0.20073 0.22011 0.22030 0.23116 0.23265 0.23392 0.23491 0.23526 0.24267 0.24360 0.24905 0.24994 0.25090 0.30300 0.33011 0.33343 0.33681 0.33717 0.33773 0.33855 0.33935 0.34213 0.34242 0.34389 0.34514 0.34676 0.34912 0.34936 0.34945 0.35203 0.41432 0.41598 0.41983 0.42259 0.44970 0.45012 0.45324 0.45557 0.46354 0.46780 0.46940 0.48906 0.51362 0.54013 RFO step: Lambda=-2.26587432D-08. 1 2 3 0.00266877 0.00000266 0.00000000 0.00000136 0.00000007 0.00000007 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 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 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 3.32265 3.03108 3.50289 3.52697 1.87222 2.67199 2.66912 2.66910 2.67259 2.67659 2.06945 2.68103 2.07299 2.66997 2.07027 2.66734 2.07047 2.68466 2.87060 2.68123 2.87079 2.66765 2.06996 2.67203 2.07013 2.07362 2.07267 2.08480 2.09034 2.09031 2.09149 2.08868 2.08501 2.04620 1.71096 1.80788 2.00322 1.93832 1.93819 1.97334 2.12714 2.04345 2.11259 2.12431 2.04777 2.11111 2.10029 2.08673 2.09548 2.10242 2.09616 2.08458 2.07475 2.09447 2.11376 2.07522 2.08278 2.12512 2.06585 2.11132 2.10598 2.06423 2.10426 2.11464 2.09835 2.09064 2.09418 2.09842 2.09221 2.09256 2.11441 2.08161 2.08711 2.11494 2.08067 2.08757 1.94673 1.94049 1.94264 1.87915 1.88244 1.86899 1.94044 1.94458 1.94541 1.86946 1.87732 1.88320 -0.84940 -3.00093 1.29199 -0.46639 2.67022 -2.64882 0.48778 1.41798 -1.72860 0.75563 -2.38498 2.96692 -0.17369 -1.06475 2.07783 -3.13641 0.04493 0.01037 -3.09148 3.13216 -0.03111 -0.01438 3.10554 3.13811 -0.01083 -0.00451 3.12974 -3.13914 0.01373 0.00343 -3.12688 0.00349 -3.12942 3.10514 -0.02777 -0.00004 3.13127 -3.13433 -0.00303 0.00457 3.14053 -3.11510 0.02085 0.00215 3.14127 3.13217 -0.01189 -0.01328 3.13958 3.11965 -0.01068 -0.02407 2.07364 -2.12744 3.12641 -1.05906 1.02304 0.00564 -3.13806 -3.12560 0.01388 -1.21978 0.86417 2.96895 1.91123 -2.28801 -0.18323 0.00932 3.13962 -3.12662 0.00368 -0.00677 3.13694 3.13730 -0.00218 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00000 0.00004 0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00013 -0.00008 0.00022 -0.00004 -0.00005 -0.00027 0.00002 -0.00002 0.00000 -0.00005 0.00007 -0.00002 -0.00001 -0.00005 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00007 0.00006 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 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0.00218 0.00201 0.00007 0.00008 0.00008 0.00010 -0.00012 -0.00005 -0.00014 -0.00006 -0.00008 0.00009 0.00010 0.00027 0.00012 -0.00010 -0.00005 -0.00027 0.00002 0.00006 0.00001 0.00004 -0.00009 -0.00015 -0.00026 -0.00033 0.00009 0.00010 0.00001 0.00002 0.00000 -0.00011 0.00023 0.00012 -0.00007 -0.00003 -0.00011 -0.00007 -0.00086 -0.00090 -0.00090 -0.00082 -0.00086 -0.00086 0.00004 0.00014 0.00010 0.00021 -0.00303 -0.00303 -0.00294 -0.00310 -0.00310 -0.00301 0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00010 0.00012 0.00001 3.32302 3.03101 3.50291 3.52699 1.87225 2.67200 2.66912 2.66914 2.67256 2.67658 2.06944 2.68101 2.07298 2.66998 2.07028 2.66734 2.07048 2.68466 2.87062 2.68125 2.87080 2.66765 2.06996 2.67201 2.07014 2.07362 2.07267 2.08479 2.09035 2.09030 2.09150 2.08866 2.08502 2.04621 1.71084 1.80780 2.00349 1.93839 1.93797 1.97305 2.12711 2.04347 2.11259 2.12419 2.04789 2.11110 2.10027 2.08668 2.09555 2.10242 2.09614 2.08460 2.07476 2.09453 2.11369 2.07523 2.08276 2.12514 2.06587 2.11130 2.10598 2.06422 2.10429 2.11463 2.09834 2.09063 2.09420 2.09841 2.09222 2.09256 2.11440 2.08159 2.08713 2.11495 2.08068 2.08756 1.94671 1.94045 1.94266 1.87915 1.88247 1.86899 1.94036 1.94460 1.94541 1.86949 1.87729 1.88327 -0.85025 -3.00204 1.29118 -0.46448 2.67212 -2.64698 0.48961 1.41969 -1.72690 0.75756 -2.38322 2.96886 -0.17192 -1.06257 2.07984 -3.13634 0.04501 0.01045 -3.09138 3.13203 -0.03115 -0.01452 3.10548 3.13803 -0.01074 -0.00441 3.13001 -3.13902 0.01363 0.00338 -3.12716 0.00351 -3.12935 3.10514 -0.02772 -0.00013 3.13112 -3.13460 -0.00335 0.00466 3.14062 -3.11509 0.02087 0.00215 3.14116 3.13240 -0.01178 -0.01335 3.13954 3.11954 -0.01075 -0.02493 2.07275 -2.12834 3.12559 -1.05992 1.02218 0.00568 -3.13791 -3.12550 0.01409 -1.22282 0.86113 2.96600 1.90813 -2.29111 -0.18624 0.00934 3.13959 -3.12661 0.00364 -0.00676 3.13684 3.13741 -0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.009628 0.002669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.428427e-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 1 1 1 1 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 4 5 26 6 8 7 9 10 18 11 19 12 20 13 21 14 16 15 17 14 22 15 23 24 25 27 28 29 30 31 32 1.7583 1.604 1.8536 1.8664 0.9907 1.414 1.4124 1.4124 1.4143 1.4164 1.0951 1.4187 1.097 1.4129 1.0955 1.4115 1.0956 1.4207 1.5191 1.4188 1.5192 1.4117 1.0954 1.414 1.0955 1.0973 1.0968 1.1032 1.1062 1.1061 1.1068 1.1053 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 1 1 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 26 6 8 8 7 9 9 10 18 18 11 19 19 12 20 20 13 21 21 14 16 16 15 17 17 14 22 22 15 23 23 12 24 24 13 25 25 27 28 29 28 29 29 30 31 32 31 32 32 117.2388 98.0308 103.5836 114.7759 111.0575 111.0504 113.0638 121.876 117.0809 121.0424 121.7137 117.3284 120.9579 120.3375 119.561 120.0622 120.4598 120.1012 119.4376 118.8746 120.0041 121.1094 118.9015 119.3348 121.7605 118.3646 120.9698 120.6637 118.2717 120.5655 121.1601 120.2266 119.7849 119.9878 120.2304 119.8745 119.8949 121.1467 119.2676 119.5826 121.1774 119.2137 119.6088 111.5394 111.1817 111.3053 107.6673 107.8557 107.0852 111.1787 111.4164 111.4639 107.1121 107.5625 107.8996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 6 6 16 16 6 6 6 14 14 14 7 7 17 17 7 7 7 15 15 15 8 8 22 22 9 9 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 26 26 26 6 8 6 8 6 8 7 9 7 9 7 9 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 14 16 14 16 15 17 15 17 14 22 14 22 15 23 15 23 12 24 12 24 27 28 29 27 28 29 13 25 13 25 30 31 32 30 31 32 10 24 10 24 11 25 11 -48.667 -171.9406 74.0256 -26.7219 152.9923 -151.7665 27.9478 81.244 -99.0417 43.2943 -136.6492 169.9921 -9.9514 -61.0055 119.0509 -179.7028 2.5744 0.5942 -177.1287 179.4593 -1.7822 -0.8239 177.9346 179.8003 -0.6206 -0.2582 179.321 -179.8596 0.7869 0.1964 -179.1571 0.2 -179.3023 177.9114 -1.5909 -0.0021 179.4085 -179.5841 -0.1734 0.2621 179.939 -178.4821 1.1948 0.1232 179.9816 179.4603 -0.6813 -0.761 179.8844 178.7429 -0.6117 -1.3788 118.811 -121.8932 179.1303 -60.6799 58.6159 0.3231 -179.7975 -179.0839 0.7955 -69.8883 49.5132 170.1081 109.5052 -131.0933 -10.4984 0.5342 179.8868 -179.142 0.2106 -0.3879 179.7333 179.7538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.1223609999999 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.4/rA:32P4OO1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s6;s7;s8;s9;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.686680 0.000000 1.492749 2.622454 0.000000 1.840524 2.745698 2.857930 0.000000 1.840828 2.762804 2.830461 2.927726 0.000000 2.801602 2.948744 4.005726 1.392673 3.689626 0.000000 2.819919 3.267245 4.087895 3.319964 1.390835 3.614812 0.000000 2.787657 4.025908 3.311857 1.391847 3.704939 2.435521 4.202502 0.000000 2.770787 3.810552 3.130122 4.053108 1.393842 5.001039 2.434424 4.543878 0.000000 4.111021 4.332685 5.199690 2.412399 4.901113 1.404896 4.676362 2.815318 6.174428 0.000000 4.125263 4.567304 5.243331 4.645546 2.412904 4.917148 1.407137 5.365492 2.813678 5.840222 0.000000 4.095116 5.120784 4.681113 2.403357 4.906166 2.803679 5.137369 1.401811 5.804691 2.432300 6.216102 0.000000 4.083016 4.963034 4.528343 5.185840 2.405024 6.001671 2.804146 5.627862 1.400048 7.088381 2.431769 6.769338 0.000000 4.614123 5.243148 5.466125 2.773642 5.399917 2.426845 5.334602 2.426179 6.507139 1.405840 6.422616 1.396109 7.416787 0.000000 4.615374 5.269859 5.411686 5.426302 2.775164 5.966475 2.427628 5.975755 2.425422 6.945750 1.403932 6.947941 1.397639 7.379659 0.000000 5.316884 5.165195 6.486213 3.788774 6.005163 2.519735 5.540615 4.309249 7.348265 1.494012 6.600771 3.796432 8.169536 2.510377 7.845699 0.000000 5.326419 5.530674 6.579074 5.541863 3.781514 5.487571 2.510328 6.286920 4.307830 6.193086 1.494176 6.905139 3.803761 6.860552 2.519838 6.662808 0.000000 2.942383 2.473805 4.245030 2.171907 3.728479 1.094001 3.502078 3.428344 5.100944 2.165244 4.795119 3.897526 6.054122 3.417552 5.927953 2.728305 5.267620 0.000000 2.982156 3.093088 4.427686 3.030427 2.173360 2.907727 1.091645 4.070091 3.429082 3.892063 2.159985 4.815643 3.895717 4.740048 3.412331 4.580062 2.702111 2.660721 0.000000 2.933379 4.428598 3.013906 2.178517 3.766568 3.432677 4.529076 1.092674 4.283619 3.907771 5.591858 2.157574 5.386127 3.409780 5.951502 5.401578 6.675056 4.341199 4.645104 0.000000 2.896691 4.050908 2.693683 4.336696 2.177858 5.453220 3.431165 4.676664 1.095121 6.642075 3.908743 6.015821 2.161466 6.870757 3.414004 7.906097 5.402900 5.620917 4.341998 4.207157 0.000000 4.948541 6.105331 5.333064 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74220 1.22735 0.95370 1.02623 1.01578 0.32783 1.83355 1.83454 1.82769 0.16371 0.16390 0.16633 0.62846 0.61399 0.53562 0.37204 0.14558 0.31257 1.13226 0.85962 0.92582 0.94962 1.31384 1.14300 1.01713 0.56534 0.45722 0.33423 1.13251 0.85918 0.95147 0.99705 1.21537 1.01612 1.16895 0.47326 0.32970 0.48773 1.17430 0.81395 0.73673 0.56934 0.86167 0.87510 0.90574 0.09090 0.07907 0.01761 1.17431 0.81393 0.73619 0.57823 0.88731 0.92928 0.82440 0.04819 -0.06082 0.18202 1.17435 0.81391 0.75095 0.56585 0.86164 0.85269 0.91649 0.11862 0.14273 0.27469 1.17433 0.81388 0.75018 0.56127 0.91105 0.92448 0.79938 0.13541 0.06340 0.21549 1.17436 0.81403 0.75294 0.53724 0.86290 0.87642 0.88827 0.10545 0.21317 0.09244 1.17436 0.81403 0.75224 0.55459 0.88327 0.95956 0.78357 0.01964 0.22718 0.17786 1.17439 0.81397 0.76001 0.36090 0.85784 0.84531 0.88614 -0.04699 0.01463 -0.14008 1.17439 0.81399 0.76056 0.35415 0.89425 0.91073 0.78448 -0.17445 -0.11955 0.12673 1.17439 0.81411 0.75727 0.50336 0.85971 0.85380 0.90532 0.08348 0.07812 0.17297 1.17439 0.81411 0.75731 0.50134 0.90484 0.92705 0.78697 0.11257 -0.00553 0.22073 1.17437 0.81402 0.75354 0.54900 0.87452 0.86218 0.88981 0.21249 0.15687 0.08187 1.17439 0.81403 0.75512 0.54125 0.90379 0.92729 0.79151 0.18398 0.12193 0.22402 1.17416 0.81430 0.72442 0.72500 0.92711 0.90214 0.92221 0.22787 0.18054 0.22624 1.17416 0.81429 0.72412 0.72646 0.93752 0.88233 0.93176 0.25224 0.14796 0.23428 0.51274 0.19372 0.51775 0.22879 0.51442 0.21772 0.51113 0.20613 0.51885 0.24502 0.51894 0.24499 0.51897 0.24030 0.51935 0.23881 0.46444 0.13991 0.51356 0.25522 0.50965 0.25414 0.51058 0.25813 0.50992 0.25315 0.51063 0.25527 0.51351 0.25921 -0.2740 4.1150 0.6083 4.1688 -92.2608 -111.8354 -101.8829 -2.6555 0.7990 -1.3303 9.7322 -9.8424 0.1101 -2.6555 0.7990 -1.3303 -0.8685 72.1699 6.1451 6.5910 27.9060 37.5201 -16.9012 -17.7062 4.5718 3.6002 -3829.2129 -1811.6661 -681.1775 -30.8535 6.6041 39.2744 -44.0987 -85.9491 13.5844 -886.0892 -778.1659 -343.2570 -24.0232 -8.1310 15.3450 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 0 231.1223609999999 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.4/rA:32P4OO1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s6;s7;s8;s9;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758273 0.000000 1.603979 2.871569 0.000000 1.853649 2.727306 2.915603 0.000000 1.866394 2.848934 2.864864 3.066720 0.000000 2.864172 2.972884 4.165722 1.413956 3.812692 0.000000 2.872263 3.241425 4.167980 3.625583 1.412428 3.878030 0.000000 2.795502 4.004291 3.241642 1.412438 3.915892 2.460483 4.656745 0.000000 2.811975 4.024846 3.110434 4.099272 1.414271 5.059639 2.459722 4.603293 0.000000 4.181125 4.352026 5.333496 2.455312 5.070664 1.416392 5.050772 2.857776 6.242009 0.000000 4.193919 4.593973 5.315704 4.940834 2.457528 5.164265 1.418742 5.836959 2.859172 6.213686 0.000000 4.119911 5.103203 4.633314 2.432812 5.135219 2.824024 5.659247 1.412887 5.864280 2.466917 6.772435 0.000000 4.134720 5.163026 4.514103 5.284652 2.433528 6.091591 2.823127 5.780604 1.411494 7.207225 2.467721 6.933514 0.000000 4.658509 5.237802 5.503582 2.805662 5.605950 2.436468 5.816918 2.448918 6.564448 1.420662 6.929008 1.411661 7.558587 0.000000 4.672741 5.388615 5.433314 5.623396 2.806975 6.128934 2.435747 6.301540 2.449765 7.189105 1.418847 7.325282 1.413976 7.711704 0.000000 5.415324 5.213122 6.682286 3.853011 6.166462 2.555004 5.863633 4.376700 7.431979 1.519057 6.923264 3.857759 8.287774 2.554806 8.061228 0.000000 5.419411 5.504936 6.690245 5.927533 3.851042 5.823965 2.551997 6.901472 4.378268 6.718473 1.519156 7.662585 3.863130 7.574690 2.559601 7.125028 0.000000 2.998744 2.512639 4.455036 2.174019 3.776533 1.095104 3.585488 3.445384 5.148523 2.181612 4.870708 3.918475 6.104421 3.434857 5.985087 2.769639 5.375586 0.000000 3.012229 2.910842 4.521472 3.418795 2.180014 3.280428 1.096979 4.628684 3.451099 4.422272 2.178529 5.487231 3.920060 5.395590 3.431939 5.037887 2.753096 2.767604 0.000000 2.890871 4.369238 2.800842 2.177790 3.960276 3.449328 4.957460 1.095542 4.328365 3.952961 6.062011 2.189967 5.543490 3.448015 6.290252 5.471742 7.282539 4.342480 5.145303 0.000000 2.894585 4.291608 2.597402 4.248675 2.172299 5.413775 3.444199 4.521957 1.095647 6.572958 3.954529 5.845762 2.195635 6.733857 3.453560 7.879791 5.473540 5.627364 4.343758 4.007158 0.000000 4.971009 6.085380 5.235091 3.427812 5.943861 3.919361 6.556268 2.175698 6.495711 3.455817 7.596430 1.095375 7.533122 2.176778 8.020177 4.730482 8.528001 5.013718 6.477843 2.523155 6.360384 0.000000 4.987301 6.104202 5.090103 6.165698 3.429376 7.071959 3.918567 6.506587 2.175487 8.157764 3.455654 7.659947 1.095468 8.398568 2.177940 9.291710 4.736406 7.145974 5.015504 6.123321 2.533955 8.153276 0.000000 5.755640 6.289280 6.563428 3.902965 6.657560 3.431151 6.798946 3.439665 7.592404 2.178679 7.844641 2.174012 8.533842 1.097313 8.639840 2.754124 8.389615 4.344115 6.342956 4.352223 7.764079 2.500874 9.355076 0.000000 5.769394 6.443138 6.489621 6.677094 3.903771 7.131330 3.430258 7.314160 3.439899 8.131684 2.176049 8.281568 2.175962 8.643175 1.096810 8.934524 2.761612 6.967950 4.339242 7.290503 4.359078 8.938747 2.501880 9.527354 0.000000 2.331940 0.990736 3.073293 3.646756 3.145296 3.962116 3.569002 4.852495 4.130729 5.338613 4.784638 6.021034 5.203185 6.217286 5.469909 6.150951 5.705646 3.439463 3.375064 5.077154 4.349722 6.967717 6.080378 7.271375 6.484660 0.000000 5.352517 4.839212 6.738711 4.070616 5.998088 2.659761 5.529825 4.894794 7.346504 2.180643 6.566944 4.646883 8.150541 3.474101 7.809144 1.103227 6.636775 2.413229 4.578872 5.967903 7.884550 5.610913 9.201514 3.824998 8.664522 5.704614 0.000000 6.083210 5.794964 7.217462 4.490142 7.045282 3.279619 6.843033 4.876657 8.305176 2.178397 7.961251 4.211091 9.242470 2.882648 9.086098 1.106160 8.192879 3.518488 6.012482 5.947034 8.667453 4.967066 10.234830 2.826215 9.986561 6.709179 1.783655 0.000000 6.108513 6.056666 7.409767 4.510446 6.622921 3.298635 6.198819 4.893931 7.829963 2.179936 7.096299 4.214947 8.553404 2.870947 8.224803 1.106146 7.161234 3.561873 5.411308 5.975199 8.342562 4.969424 9.537608 2.796667 9.013782 6.999805 1.785785 1.779356 0.000000 5.683141 5.439795 6.971142 6.327347 4.252909 6.126178 2.943205 7.442406 4.881810 7.094137 2.178908 8.250038 4.458790 8.090403 3.227261 7.388378 1.106768 5.499806 2.936335 7.856610 5.952475 9.181177 5.336139 8.928464 3.426297 5.507452 6.755648 8.410642 7.515424 0.000000 5.531589 5.594375 6.932239 5.689232 4.170326 5.380996 2.812588 6.639913 4.895556 6.094275 2.180758 7.221514 4.558338 6.972368 3.351766 6.354804 1.105284 4.959005 2.694603 7.157090 5.969807 8.094733 5.478982 7.699525 3.625006 5.958553 5.884318 7.438397 6.279504 1.779459 0.000000 6.325259 6.536229 7.494909 6.853301 4.633380 6.815880 3.465648 7.723595 4.893129 7.652874 2.179875 8.462591 4.081269 8.423616 2.671460 8.061841 1.103342 6.431803 3.815199 8.035888 5.973651 9.262219 4.763445 9.200508 2.417398 6.699159 7.616178 9.147027 8.006891 1.783044 1.785678 0.000000 0.6131321 0.2696400 0.2289069 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8369 LenP2D= 26713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.35D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1032.66718254731 -1032.61650099701 0.050681550299 -1032.95391818173 -0.337417184726 -1033.08170261997 -0.127784438233 -1033.16401212708 -0.082309507116 -1033.17192800787 -0.007915880792 -1033.17268944433 -0.000761436450 -1033.17295298928 -0.000263544956 -1033.17295485776 -0.000001868479 -1033.17293241921 0.000022438552 -1033.17293227999 0.000000139217 -1033.17293274314 -0.000000463148 -1033.17293287353 -0.000000130386 -1033.17293289227 -0.000000018741 -1033.17293289340 -0.000000001135 -1033.17293289353 -0.000000000126 -1033.17293289354 -0.000000000017 -1033.17293289351 0.000000000030 -1033.17293289 18 1.029678754640e+03 -4.990824719209e+03 1.644202006874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07813823e-01 1.61897758e+00 2.39315137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003504727 0.096754029 0.005913352 -0.002675818 0.008915749 -0.033153002 0.006272495 -0.115291711 0.019924850 0.012059089 -0.010712189 -0.009922418 -0.011070265 -0.011368527 -0.005694656 -0.005174596 0.009752522 -0.004630021 0.002548942 0.008193681 0.000518666 -0.001811535 -0.006442518 0.012682782 0.008812538 -0.011667111 0.005693258 -0.000779794 0.004052919 -0.003607692 -0.000357089 0.005383652 -0.000418430 -0.002424711 -0.004048778 0.008516016 0.006522922 -0.006369137 0.003454217 -0.003171304 0.001793995 0.002126369 0.004088723 0.001687362 0.001725017 -0.005008600 0.008504317 -0.006752679 0.001124125 0.011901253 -0.000862237 0.001089773 -0.001960694 -0.000723429 -0.002722390 0.000563728 -0.000962585 0.002688983 -0.001996953 -0.001385252 -0.003606826 -0.000329114 -0.001532203 -0.001565168 -0.001519174 0.004053039 0.003429366 -0.002565665 0.001880563 -0.004149360 0.002855568 0.001520099 0.003423032 0.003181603 0.001441491 -0.000267693 0.003171561 0.002154995 0.002767060 -0.000285088 -0.002941578 -0.004483270 -0.000048638 -0.000500389 -0.001112730 0.003828196 0.002728466 -0.000778714 0.001956516 -0.004106779 -0.003917240 0.002141253 0.000946365 0.003754782 -0.000032605 0.001913804 0.115291711 0.016609232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.19321787270 -1033.19343500991 -0.000217137206 -1033.19343461437 0.000000395537 -1033.19343547336 -0.000000858983 -1033.19343089285 0.000004580505 -1033.19343138427 -0.000000491415 -1033.19343123098 0.000000153283 -1033.19343176384 -0.000000532858 -1033.19343182584 -0.000000062000 -1033.19343182634 -0.000000000497 -1033.19343182664 -0.000000000299 -1033.19343182666 -0.000000000021 -1033.19343182665 0.000000000012 -1033.19343183 13 1.028578078838e+03 -4.936066215559e+03 1.617485203106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.458219 -18.778629 -18.720975 -9.928892 -9.927289 -9.926425 -9.925951 -9.919238 -9.916474 -9.916020 -9.915820 -9.915574 -9.915132 -9.914838 -9.913539 -9.901486 -9.898796 -6.431255 -4.649153 -4.646624 -4.645384 -0.934471 -0.858268 -0.790760 -0.788457 -0.713639 -0.709457 -0.694875 -0.684685 -0.629923 -0.627934 -0.598436 -0.556718 -0.549902 -0.534568 -0.509254 -0.470220 -0.463854 -0.441771 -0.424107 -0.420338 -0.410917 -0.393844 -0.384571 -0.380924 -0.379673 -0.373902 -0.372126 -0.361354 -0.350195 -0.346394 -0.331515 -0.327077 -0.318449 -0.312078 -0.311437 -0.307204 -0.298217 -0.263816 -0.244010 -0.233855 -0.230131 -0.226843 -0.222515 -0.210342 -0.070730 -0.052482 -0.046273 -0.041313 -0.003205 0.031154 0.056184 0.070578 0.077330 0.089095 0.092573 0.095062 0.095497 0.112733 0.124909 0.131897 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22.313601 22.537277 22.544490 22.551833 22.573524 22.619584 22.623815 22.649660 22.660993 22.687319 22.698229 22.771282 22.785816 41.447600 41.540483 166.778870 106.132337 29.118438 29.119219 15.956410 15.953855 15.953744 15.956265 15.953866 15.955548 15.955292 15.954845 15.954988 15.953936 15.955800 15.955124 15.956008 15.956025 15.603952 14.667363 14.669567 14.673498 2.609316 2.755473 1.520754 1.496396 1.596463 1.534212 1.627178 1.630742 1.490918 1.484815 1.871396 1.478233 1.449277 1.491558 1.737782 1.167973 1.163009 1.582983 1.298444 1.378976 1.445726 1.326312 1.142671 1.112329 0.989050 1.298213 1.281400 1.965968 1.160429 1.155188 1.145899 1.197826 1.605574 1.495009 1.415563 1.437322 2.035017 2.134651 1.266863 1.283447 1.288596 1.222069 2.053423 2.108514 1.528478 1.399633 1.435314 1.445612 2.593917 2.313646 1.833307 1.777843 1.617216 1.639648 1.075199 1.180994 1.318735 1.690080 1.599545 1.169420 1.355207 1.340389 1.192539 1.065521 1.115238 1.353815 1.264745 1.174841 1.077050 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57.389074 57.390236 57.396068 57.396955 57.383012 57.383118 105.854580 105.846228 431.588986 1.028578078838D+03 PT5335.400S Thu Mar 8 00:53:27 2018 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 P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.108929 -0.698078 -0.631352 -0.124413 -0.113033 -0.471925 -0.348874 -0.317223 -0.346306 0.473874 0.474724 -0.202519 -0.193785 -0.368678 -0.437303 -0.823989 -0.825119 0.293543 0.253461 0.267865 0.282745 0.236130 0.236076 0.240725 0.241838 0.395655 0.231212 0.236214 0.231288 0.236937 0.234097 0.227285 0.00000 -9.92643 -9.92595 -9.91924 -9.91647 -9.91602 -9.91582 -9.91557 -9.91513 -9.91484 -9.91354 -9.90149 -9.89880 -6.43125 -4.64915 -4.64662 -4.64538 -0.93447 -0.85827 -0.79076 -0.78846 -0.71364 -0.70946 -0.69488 -0.68469 -0.62992 -0.62793 -0.59844 -0.55672 -0.54990 -0.53457 -0.50925 -0.47022 -0.46385 -0.44177 -0.42411 -0.42034 -0.41092 -0.39384 -0.38457 -0.38092 -0.37967 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193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.45822 -18.77863 -18.72098 -9.92889 -9.92729 -9.92643 -9.92595 -9.91924 -9.91647 -9.91602 -9.91582 -9.91557 -9.91513 -9.91484 -9.91354 -9.90149 -9.89880 -6.43125 -4.64915 -4.64662 -4.64538 -0.93447 -0.85827 -0.79076 -0.78846 -0.71364 -0.70946 -0.69488 -0.68469 -0.62992 -0.62793 -0.59844 -0.55672 -0.54990 -0.53457 -0.50925 -0.47022 -0.46385 -0.44177 -0.42411 -0.42034 -0.41092 -0.39384 -0.38457 -0.38092 -0.37967 -0.37390 -0.37213 -0.36135 -0.35020 -0.34639 -0.33152 -0.32708 -0.31845 -0.31208 -0.31144 -0.30720 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74224 1.22730 0.95448 1.02590 1.01448 0.40104 1.83273 1.83204 1.82645 0.16403 0.16389 0.16675 0.61233 0.60000 0.51362 0.32576 0.16627 0.34378 1.13238 0.85950 0.93653 0.95715 1.18983 1.22870 1.01038 0.46722 0.54282 0.35304 1.13270 0.85907 0.96255 1.01066 1.22487 0.94989 1.14017 0.49541 0.35664 0.49243 1.17436 0.81401 0.73698 0.59408 0.85130 0.88009 0.88086 0.05923 0.05476 0.08673 1.17438 0.81398 0.73478 0.60733 0.86058 0.90876 0.83415 0.06550 -0.01593 0.18110 1.17439 0.81393 0.75226 0.57697 0.86962 0.85605 0.88544 0.10664 0.14840 0.23961 1.17438 0.81393 0.74944 0.57996 0.88920 0.90372 0.82069 0.12725 0.07719 0.23362 1.17440 0.81405 0.75452 0.55292 0.86744 0.88698 0.85279 0.07703 0.21524 0.11324 1.17440 0.81404 0.75413 0.56327 0.86483 0.94666 0.79454 0.02208 0.22276 0.15153 1.17443 0.81401 0.75900 0.38413 0.86386 0.84821 0.85568 -0.07433 -0.00728 -0.07229 1.17444 0.81403 0.75942 0.37865 0.87342 0.89061 0.80307 -0.12904 -0.09840 0.07626 1.17442 0.81414 0.75676 0.51294 0.86808 0.86312 0.87303 0.07783 0.07863 0.18332 1.17442 0.81413 0.75683 0.51386 0.88455 0.90757 0.81124 0.10732 0.01314 0.21418 1.17441 0.81406 0.75379 0.56088 0.88248 0.86390 0.85955 0.20856 0.12248 0.11379 1.17442 0.81406 0.75509 0.55571 0.88656 0.90902 0.80691 0.19337 0.11791 0.19837 1.17419 0.81432 0.72336 0.73327 0.92405 0.88900 0.91905 0.23002 0.17601 0.22564 1.17419 0.81432 0.72318 0.73372 0.93199 0.87279 0.92757 0.24303 0.15280 0.23359 0.51282 0.21787 0.51433 0.23743 0.51119 0.21314 0.50881 0.20175 0.51535 0.25173 0.51518 0.25124 0.51544 0.25017 0.51587 0.24846 0.47339 0.14446 0.51123 0.26005 0.50722 0.25757 0.50764 0.26175 0.50703 0.25666 0.50829 0.25947 0.51079 0.26327 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 P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.086909 -0.677550 -0.624412 -0.132408 -0.164627 -0.423317 -0.369371 -0.308614 -0.308230 0.454579 0.457544 -0.202261 -0.197259 -0.353881 -0.411416 -0.808920 -0.807188 0.269315 0.248247 0.275676 0.289442 0.232921 0.233577 0.234393 0.235672 0.382153 0.228713 0.235214 0.230607 0.236307 0.232246 0.225941 0.00000 2.77414978e-01 1.91864432e+00 2.24970643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7051 4.8767 0.5718 4.9605 -89.5896 -114.3306 -102.5455 -1.8587 -3.3142 -5.3438 12.5656 -12.1754 -0.3903 -1.8587 -3.3142 -5.3438 -6.3236 78.4532 1.3207 6.5866 33.0136 40.0969 5.3249 -11.3381 11.1383 8.2260 -4201.0814 -1817.6374 -692.4318 -80.1026 9.1587 -27.5913 -3.9446 -98.8011 48.8482 -950.5503 -819.4217 -365.6534 -19.8634 -15.0258 -27.4429 0 -1033.1934318 4.781E-9 7.564E-6 9.3422332,-9.0520871,-0.2901462,-1.3818619,-2.464051,-3.9730104 C01 [X(C14H15O2P1)] 0.277415 1.9186443 0.2249706 @ 0.000003783 -0.000002668 0.000012216 -0.000006004 0.000027629 -0.000022352 -0.000005194 -0.000014709 -0.000003021 0.000001289 0.000003842 0.000008166 0.000001535 -0.000012826 0.000000586 -0.000001793 -0.000003120 -0.000005251 -0.000003044 0.000018043 0.000005034 -0.000000058 -0.000004804 -0.000003689 0.000004994 0.000008662 -0.000016745 0.000001331 -0.000005325 0.000010922 -0.000008306 -0.000002871 -0.000007557 0.000008079 -0.000002631 0.000006498 0.000006378 0.000001897 -0.000009852 0.000004228 0.000000185 0.000006996 0.000006776 -0.000008577 -0.000013592 -0.000004306 0.000005655 0.000008167 -0.000006320 0.000013051 0.000001282 -0.000005337 -0.000000810 -0.000000022 -0.000009169 0.000001373 0.000011018 0.000004500 -0.000004317 -0.000004731 -0.000000714 -0.000000552 -0.000008366 0.000005747 -0.000007901 0.000002231 0.000003565 0.000000114 -0.000010097 0.000002378 -0.000004630 0.000006765 0.000001303 0.000000402 -0.000004003 -0.000000917 -0.000000306 -0.000004393 -0.000001670 0.000003310 0.000012583 -0.000001191 -0.000001707 0.000008209 -0.000004849 -0.000004424 0.000011435 0.000011122 -0.000000866 0.000003171 -0.000002083 -0.000004652 -0.000009172 -0.000006051 0.000003533 0.000007565 231.1223609999999 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.4/rA:32P4OO1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s6;s7;s8;s9;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000262047 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.1223609999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.4/rA:32P4OO1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s6;s7;s8;s9;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25730.inp" -scrdir="/scratch/" chk=000262047-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262047 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000145 0.000040 0.137011 0.030579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.627458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.8094920816 208 480 208 65 65 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 32 32 32 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 0 231.1223609999999 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.4/rA:32P4OO1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s6;s7;s8;s9;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758273 0.000000 1.603980 2.871570 0.000000 1.853649 2.727306 2.915602 0.000000 1.866393 2.848933 2.864865 3.066719 0.000000 2.864171 2.972884 4.165722 1.413956 3.812691 0.000000 2.872263 3.241425 4.167980 3.625583 1.412428 3.878030 0.000000 2.795502 4.004291 3.241642 1.412438 3.915891 2.460483 4.656745 0.000000 2.811975 4.024846 3.110434 4.099271 1.414271 5.059639 2.459722 4.603293 0.000000 4.181125 4.352026 5.333496 2.455312 5.070664 1.416392 5.050772 2.857776 6.242009 0.000000 4.193919 4.593973 5.315704 4.940834 2.457528 5.164266 1.418742 5.836959 2.859172 6.213687 0.000000 4.119911 5.103203 4.633314 2.432812 5.135218 2.824024 5.659247 1.412887 5.864280 2.466917 6.772435 0.000000 4.134720 5.163026 4.514104 5.284652 2.433529 6.091592 2.823126 5.780604 1.411494 7.207225 2.467721 6.933514 0.000000 4.658509 5.237803 5.503582 2.805663 5.605950 2.436468 5.816919 2.448918 6.564448 1.420662 6.929008 1.411662 7.558588 0.000000 4.672741 5.388614 5.433314 5.623395 2.806975 6.128933 2.435746 6.301540 2.449765 7.189105 1.418846 7.325282 1.413976 7.711704 0.000000 5.415323 5.213121 6.682286 3.853011 6.166462 2.555004 5.863633 4.376700 7.431978 1.519056 6.923264 3.857759 8.287774 2.554806 8.061228 0.000000 5.419411 5.504936 6.690246 5.927533 3.851043 5.823966 2.551998 6.901472 4.378268 6.718473 1.519156 7.662585 3.863130 7.574690 2.559601 7.125029 0.000000 2.998744 2.512640 4.455036 2.174019 3.776532 1.095104 3.585489 3.445384 5.148522 2.181612 4.870708 3.918475 6.104422 3.434858 5.985087 2.769638 5.375587 0.000000 3.012229 2.910841 4.521472 3.418794 2.180014 3.280427 1.096980 4.628685 3.451099 4.422271 2.178530 5.487231 3.920061 5.395591 3.431939 5.037886 2.753097 2.767603 0.000000 2.890872 4.369239 2.800842 2.177791 3.960276 3.449328 4.957460 1.095542 4.328365 3.952961 6.062012 2.189967 5.543491 3.448015 6.290253 5.471742 7.282540 4.342481 5.145304 0.000000 2.894585 4.291608 2.597402 4.248675 2.172299 5.413775 3.444199 4.521958 1.095647 6.572958 3.954529 5.845763 2.195636 6.733858 3.453561 7.879792 5.473541 5.627365 4.343759 4.007159 0.000000 4.971009 6.085380 5.235090 3.427812 5.943861 3.919362 6.556268 2.175698 6.495710 3.455818 7.596431 1.095376 7.533122 2.176779 8.020177 4.730483 8.528001 5.013719 6.477843 2.523155 6.360384 0.000000 4.987301 6.104201 5.090103 6.165697 3.429376 7.071958 3.918566 6.506587 2.175487 8.157764 3.455653 7.659946 1.095467 8.398568 2.177940 9.291709 4.736405 7.145974 5.015504 6.123321 2.533954 8.153276 0.000000 5.755639 6.289280 6.563427 3.902964 6.657559 3.431151 6.798945 3.439665 7.592403 2.178679 7.844640 2.174012 8.533841 1.097312 8.639840 2.754123 8.389614 4.344115 6.342955 4.352222 7.764079 2.500874 9.355075 0.000000 5.769394 6.443137 6.489621 6.677093 3.903772 7.131330 3.430257 7.314160 3.439899 8.131683 2.176049 8.281568 2.175962 8.643175 1.096810 8.934524 2.761612 6.967950 4.339242 7.290504 4.359078 8.938747 2.501880 9.527353 0.000000 2.331941 0.990737 3.073294 3.646756 3.145296 3.962116 3.569002 4.852496 4.130729 5.338613 4.784638 6.021034 5.203185 6.217287 5.469908 6.150951 5.705646 3.439464 3.375064 5.077155 4.349722 6.967718 6.080378 7.271375 6.484660 0.000000 5.352516 4.839212 6.738710 4.070616 5.998087 2.659761 5.529825 4.894794 7.346504 2.180642 6.566944 4.646882 8.150541 3.474101 7.809144 1.103227 6.636776 2.413229 4.578871 5.967903 7.884551 5.610913 9.201514 3.824998 8.664522 5.704614 0.000000 6.083209 5.794964 7.217462 4.490142 7.045282 3.279619 6.843034 4.876657 8.305175 2.178397 7.961252 4.211091 9.242470 2.882647 9.086098 1.106161 8.192879 3.518488 6.012482 5.947034 8.667453 4.967067 10.234830 2.826214 9.986561 6.709179 1.783656 0.000000 6.108513 6.056666 7.409767 4.510446 6.622920 3.298635 6.198819 4.893931 7.829962 2.179935 7.096300 4.214947 8.553404 2.870947 8.224803 1.106146 7.161235 3.561873 5.411307 5.975199 8.342563 4.969425 9.537607 2.796667 9.013782 6.999805 1.785785 1.779356 0.000000 5.683141 5.439794 6.971142 6.327346 4.252909 6.126178 2.943205 7.442406 4.881810 7.094137 2.178908 8.250038 4.458789 8.090403 3.227261 7.388378 1.106768 5.499806 2.936335 7.856611 5.952475 9.181177 5.336139 8.928464 3.426297 5.507451 6.755648 8.410642 7.515424 0.000000 5.531589 5.594375 6.932240 5.689232 4.170326 5.380996 2.812588 6.639914 4.895556 6.094275 2.180759 7.221514 4.558339 6.972369 3.351766 6.354804 1.105284 4.959005 2.694604 7.157091 5.969808 8.094733 5.478982 7.699525 3.625006 5.958554 5.884318 7.438397 6.279504 1.779459 0.000000 6.325259 6.536229 7.494910 6.853301 4.633381 6.815881 3.465648 7.723596 4.893129 7.652874 2.179875 8.462591 4.081269 8.423617 2.671460 8.061841 1.103342 6.431803 3.815200 8.035890 5.973651 9.262220 4.763445 9.200508 2.417398 6.699159 7.616179 9.147028 8.006892 1.783045 1.785678 0.000000 C14H15O2P 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 0 231.1223609999999 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.4/rA:32P4OO1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s10;s11;s6;s7;s8;s9;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6131322 0.2696400 0.2289069 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= 9316 NPrTT= 46761 LenC2= 8369 LenP2D= 26713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.35D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1032.69206362742 -1032.42828887448 0.263774752946 -1032.82770594068 -0.399417066203 -1031.98529385912 0.842412081562 -1033.16828748616 -1.182993627046 -1033.18450616627 -0.016218680110 -1033.19296189876 -0.008455732484 -1033.19341319839 -0.000451299634 -1033.19348534438 -0.000072145986 -1033.19348804240 -0.000002698026 -1033.19345397245 0.000034069950 -1033.19345383575 0.000000136704 -1033.19345445230 -0.000000616555 -1033.19345481848 -0.000000366176 -1033.19345489167 -0.000000073193 -1033.19345489404 -0.000000002371 -1033.19345489418 -0.000000000139 -1033.19345489419 -0.000000000007 -1033.19345489417 0.000000000016 -1033.19345489 19 1.028577957488e+03 -4.936065930231e+03 1.617485025766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811796. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 3.74D+02 7.85D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.12D+02 1.26D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 3.76D-01 5.57D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 1.50D-04 9.24D-04. 72 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 1.99D-08 1.15D-05. 9 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 1.40D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 7.09D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.050 9.658 183.447 0.969 20.173 133.691 338.452 28.738 384.776 7.716 68.347 257.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2055.900S Thu Mar 8 01:02:09 2018 -76.45822 -18.77863 -18.72098 -9.92890 -9.92730 -9.92643 -9.92595 -9.91925 -9.91648 -9.91602 -9.91582 -9.91558 -9.91513 -9.91484 -9.91354 -9.90149 -9.89880 -6.43126 -4.64915 -4.64663 -4.64538 -0.93447 -0.85827 -0.79077 -0.78846 -0.71364 -0.70946 -0.69488 -0.68469 -0.62992 -0.62793 -0.59844 -0.55672 -0.54990 -0.53457 -0.50925 -0.47023 -0.46385 -0.44177 -0.42411 -0.42034 -0.41092 -0.39384 -0.38457 -0.38092 -0.37967 -0.37390 -0.37213 -0.36136 -0.35019 -0.34639 -0.33152 -0.32708 -0.31845 -0.31208 -0.31144 -0.30720 -0.29822 -0.26381 -0.24401 -0.23386 -0.23013 -0.22685 -0.22252 -0.21034 -0.07073 -0.05248 -0.04627 -0.04131 -0.00320 0.03114 0.05619 0.07057 0.07733 0.08909 0.09257 0.09506 0.09549 0.11273 0.12491 0.13189 0.13519 0.13649 0.14047 0.14881 0.15336 0.16039 0.16578 0.16792 0.17256 0.17610 0.18609 0.20187 0.21785 0.22577 0.23536 0.23833 0.24353 0.24826 0.25276 0.26873 0.27589 0.27781 0.28783 0.29655 0.30437 0.32539 0.32739 0.32896 0.34480 0.34698 0.35460 0.36206 0.36331 0.36859 0.37754 0.38463 0.38795 0.39479 0.40001 0.40465 0.40806 0.41057 0.41258 0.41442 0.41932 0.43043 0.43344 0.44271 0.46343 0.48467 0.49190 0.50351 0.51521 0.52049 0.53614 0.56632 0.59471 0.60582 0.61109 0.61277 0.62401 0.62689 0.65106 0.65430 0.67700 0.69557 0.71770 0.72477 0.74036 0.74558 0.77670 0.79910 0.81589 0.83390 0.84832 0.86055 0.88619 0.89579 0.91451 0.94032 0.94403 0.95386 0.95879 0.96662 0.98376 1.01622 1.03690 1.05263 1.05452 1.06283 1.07773 1.08282 1.10726 1.13406 1.15372 1.18269 1.23793 1.24513 1.27385 1.27741 1.30835 1.33740 1.43858 1.45949 1.47923 1.65365 4.69502 4.75213 4.83833 6.39078 22.29990 22.31360 22.53727 22.54449 22.55183 22.57352 22.61958 22.62382 22.64966 22.66099 22.68731 22.69823 22.77128 22.78581 41.44761 41.54047 166.77887 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 P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.086791 -0.677576 -0.624369 -0.132304 -0.164538 -0.423522 -0.369405 -0.308607 -0.308284 0.454539 0.457519 -0.202219 -0.197267 -0.353820 -0.411398 -0.808911 -0.807169 0.269342 0.248265 0.275697 0.289472 0.232909 0.233580 0.234398 0.235680 0.382154 0.228714 0.235216 0.230617 0.236308 0.232248 0.225936 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 P O O C C C C C C C C C C C C C C 1.086791 -0.295422 -0.624369 -0.132304 -0.164538 -0.154179 -0.121140 -0.032910 -0.018812 0.454539 0.457519 0.030691 0.036313 -0.119422 -0.175717 -0.114364 -0.112677 0.00000 -3.35039953e-01 1.89326117e+00 -3.34269551e-01 2.11049799e+02 9.65787291e+00 1.83446790e+02 9.68595784e-01 2.01728376e+01 1.33691072e+02 -25.1288 0.0012 0.0018 0.0018 5.2034 7.6325 14.5018 19.1356 31.9005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.1247 18.7083 31.6179 36.9495 41.0594 103.7028 136.9012 144.1863 191.4152 207.3368 216.2077 225.8610 239.1605 252.9373 278.9088 306.6749 366.7813 378.0422 414.9760 423.8465 438.5849 470.9542 515.2681 516.6279 543.5345 550.8584 649.1579 685.1301 685.3773 702.0140 708.7068 800.4223 804.8254 837.7834 850.4784 889.7952 908.5380 931.9212 937.4394 981.5978 984.6953 986.8950 992.0002 993.7428 996.6884 998.3118 1031.1080 1049.4241 1050.4611 1085.8654 1088.6253 1107.0653 1118.5789 1180.6409 1184.9932 1226.7602 1229.4047 1300.7064 1304.7409 1377.0269 1379.6492 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