Gaussian 09 GINC-KIMIK2034 CBGUSER 000279191 EM64L-G09RevD.01 23-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 295.1199609999998 0 1 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,10,11,8,9,20,21,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,21.4/rA:30P4OO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9s10;s10;s11;s8;s9;s12;s13;s14s16;s15s17;s4s6s16;s5s7s17;s12;s13;s14;s15;s18;s19;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27970.inp" -scrdir="/scratch/" chk=000279191.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 000279191 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 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 1 1 1 1 2 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 8 9 28 20 29 21 30 20 21 10 14 11 15 11 12 13 16 22 17 23 18 24 19 25 18 20 19 21 26 27 1.6724 1.4824 1.8546 1.8546 0.9967 1.3779 0.9971 1.3779 0.9971 1.2089 1.2089 1.4116 1.3779 1.4116 1.3779 1.4826 1.3938 1.3938 1.4099 1.0937 1.4099 1.0937 1.4092 1.0922 1.4092 1.0922 1.3973 1.4858 1.3973 1.4858 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 8 1 20 21 1 1 10 1 1 11 8 8 11 9 9 10 10 10 16 11 11 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 4 4 6 5 5 7 1 1 1 1 1 1 2 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 8 9 8 9 9 28 29 30 10 14 14 11 15 15 11 12 12 10 13 13 16 22 22 17 23 23 18 24 24 19 25 25 18 20 20 19 21 21 16 26 26 17 27 27 6 16 16 7 17 17 110.9881 103.9115 103.9173 121.0456 121.0416 93.059 114.3193 112.131 112.1308 108.1064 129.0005 122.8922 108.1067 129.0007 122.8917 115.363 119.0481 125.5879 115.3632 119.0483 125.5876 118.571 121.7793 119.6497 118.5711 121.7792 119.6497 118.0491 122.3413 119.6093 118.0494 122.3415 119.6089 121.5486 117.3502 121.1012 121.5486 117.3502 121.1012 119.8904 120.2704 119.8392 119.8904 120.2702 119.8394 119.5333 111.4002 129.0665 119.5336 111.3999 129.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 8 9 2 2 3 3 9 9 2 2 3 3 8 8 29 29 30 30 1 1 14 14 1 1 10 10 1 1 15 15 1 1 11 11 8 8 12 12 8 8 11 11 9 9 10 10 10 10 22 22 11 11 23 23 8 8 24 24 9 9 25 25 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 20 20 21 21 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 28 28 28 10 14 10 14 10 14 11 15 11 15 11 15 6 16 7 17 11 12 11 12 18 24 18 24 10 13 10 13 19 25 19 25 9 13 9 13 16 22 16 22 17 23 17 23 18 20 18 20 19 21 19 21 16 26 16 26 17 27 17 27 14 26 14 26 4 6 4 6 15 27 15 27 5 7 5 7 0.0043 131.6159 -131.6065 104.7807 -75.5498 -129.784 49.8855 -0.3713 179.2982 -104.7782 75.5659 129.784 -49.8719 0.3684 -179.2875 0.0454 -179.968 -0.0457 179.9677 0.2856 179.9402 -179.4085 0.2461 -179.8392 -0.0162 -0.2133 179.6097 -0.2775 -179.929 179.4039 -0.2475 179.8255 0.001 0.2151 -179.6095 -0.0056 179.6197 -179.6343 -0.009 -0.0755 179.918 179.5408 -0.4657 0.0758 -179.9181 -179.5369 0.4692 -0.1157 179.9404 179.8907 -0.0533 0.1158 -179.9413 -179.8901 0.0528 0.0152 -179.9872 -179.8127 0.1848 -0.0164 179.9865 179.8131 -0.184 0.1482 -179.8494 -179.91 0.0925 -179.7595 0.2255 0.2963 -179.7187 -0.1479 179.8491 179.9113 -0.0916 179.7516 -0.2334 -0.3053 179.7098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 57083 LenC2= 9403 LenP2D= 30193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.50D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00861 0.00952 0.00954 0.01279 0.01283 0.01538 0.01570 0.01675 0.01729 0.01732 0.01849 0.01984 0.01985 0.02021 0.02023 0.02049 0.02050 0.02084 0.02085 0.02151 0.02157 0.02205 0.02219 0.02455 0.05951 0.06446 0.08090 0.08569 0.11447 0.14008 0.15225 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16304 0.22079 0.22340 0.22508 0.22616 0.23354 0.23508 0.23742 0.24163 0.24614 0.24832 0.24996 0.25000 0.25000 0.25000 0.25731 0.27619 0.31827 0.33140 0.33917 0.34309 0.34312 0.34383 0.34384 0.34557 0.34557 0.35405 0.38233 0.40442 0.41351 0.41352 0.43545 0.43732 0.44258 0.45264 0.46030 0.46695 0.46908 0.48128 0.48201 0.48595 0.48777 0.49465 0.49494 0.54582 0.96456 1.00489 RFO step: Lambda=-3.65979074D-07. 1 2 0.00029850 0.00000005 0.00000017 0.00000016 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.30540 3.03146 3.51599 3.51592 1.87583 2.64791 1.87959 2.64788 1.87959 2.36889 2.36889 2.69318 2.64937 2.69313 2.64936 2.81815 2.66012 2.66011 2.68109 2.06906 2.68104 2.06904 2.67097 2.06830 2.67101 2.06830 2.68043 2.81810 2.68043 2.81810 2.06505 2.06507 1.93803 1.82651 1.82652 2.11478 2.11483 1.59304 1.93321 1.90266 1.90267 1.92243 2.23125 2.12944 1.92245 2.23135 2.12931 1.99339 2.07636 2.21340 1.99342 2.07643 2.21330 2.08451 2.13082 2.06785 2.08458 2.13069 2.06792 2.07429 2.10649 2.10239 2.07437 2.10648 2.10233 2.11056 2.05175 2.12088 2.11045 2.05168 2.12106 2.09117 2.11339 2.07863 2.09119 2.11328 2.07871 2.12890 1.96354 2.19074 2.12891 1.96355 2.19073 -0.00022 2.30982 -2.31033 1.83334 -1.32078 -2.24572 0.88335 -0.00808 3.12098 -1.83332 1.32091 2.24568 -0.88327 0.00809 -3.12087 0.00042 -3.14119 -0.00048 3.14116 0.00620 3.13923 -3.12373 0.00930 -3.13590 0.00118 -0.00817 3.12891 -0.00620 -3.13927 3.12362 -0.00945 3.13586 -0.00123 0.00826 -3.12883 0.00000 3.13228 -3.13223 0.00005 -0.00325 3.14000 3.12859 -0.01135 0.00336 -3.13989 -3.12853 0.01141 -0.00361 3.14051 3.13639 -0.00268 0.00360 -3.14048 -3.13639 0.00271 0.00110 -3.14007 -3.13599 0.00603 -0.00108 3.14005 3.13602 -0.00604 0.00475 -3.13726 -3.13947 0.00170 3.14069 -0.00092 0.00164 -3.13997 -0.00481 3.13724 3.13937 -0.00176 -3.14060 0.00104 -0.00151 3.14013 0.00012 -0.00028 0.00004 0.00004 -0.00001 0.00010 0.00002 0.00010 0.00002 0.00003 0.00003 0.00005 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00005 0.00000 0.00005 0.00000 0.00004 0.00001 0.00004 0.00001 0.00002 0.00014 0.00002 0.00014 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00005 -0.00004 0.00004 0.00004 0.00005 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00054 0.00009 0.00009 -0.00007 0.00003 -0.00005 0.00003 -0.00005 -0.00014 -0.00014 0.00004 -0.00003 0.00004 -0.00003 -0.00005 0.00004 0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00008 0.00000 0.00008 0.00000 -0.00003 0.00020 -0.00003 0.00020 -0.00002 -0.00002 -0.00007 0.00006 0.00006 0.00002 0.00002 -0.00007 0.00019 0.00014 0.00014 0.00004 0.00002 -0.00007 0.00004 0.00002 -0.00007 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00009 -0.00012 0.00003 0.00009 -0.00012 -0.00005 -0.00007 0.00012 -0.00004 -0.00007 0.00012 0.00003 -0.00006 0.00003 0.00003 -0.00005 0.00003 0.00011 -0.00002 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-0.00002 -0.00016 -0.00060 0.00013 0.00013 0.00017 -0.00010 -0.00008 0.00018 -0.00010 -0.00008 -0.00009 -0.00003 0.00013 -0.00009 -0.00004 0.00013 0.00010 -0.00002 -0.00009 0.00010 -0.00002 -0.00008 0.00010 -0.00006 -0.00004 0.00010 -0.00006 -0.00004 -0.00005 -0.00004 0.00008 -0.00005 -0.00004 0.00009 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00012 0.00002 -0.00014 0.00012 0.00001 -0.00014 -0.00009 -0.00007 -0.00011 0.00015 0.00009 0.00010 0.00004 -0.00007 -0.00013 -0.00016 -0.00010 -0.00011 -0.00005 0.00007 0.00013 0.00007 0.00002 -0.00005 -0.00005 0.00006 -0.00015 0.00011 -0.00009 0.00002 0.00016 -0.00004 0.00010 -0.00005 0.00015 -0.00011 0.00009 -0.00003 -0.00017 0.00004 -0.00010 0.00000 -0.00023 0.00022 0.00000 0.00014 0.00021 -0.00010 -0.00003 -0.00014 -0.00020 0.00009 0.00003 -0.00005 -0.00012 -0.00011 -0.00019 0.00005 0.00012 0.00011 0.00019 0.00013 0.00023 -0.00001 0.00009 -0.00013 -0.00023 0.00001 -0.00009 -0.00009 -0.00019 -0.00001 -0.00011 0.00009 0.00003 0.00002 -0.00004 0.00009 0.00019 0.00002 0.00011 -0.00007 -0.00007 0.00000 0.00000 0.00030 -0.00049 0.00017 0.00017 0.00000 0.00016 0.00004 0.00016 0.00004 -0.00002 -0.00002 0.00012 0.00009 0.00012 0.00009 0.00008 0.00005 0.00005 0.00011 0.00000 0.00011 0.00000 0.00010 0.00004 0.00010 0.00004 0.00001 0.00044 0.00001 0.00043 -0.00002 -0.00002 -0.00025 0.00030 0.00029 -0.00001 0.00000 -0.00023 -0.00041 0.00027 0.00027 0.00022 -0.00007 -0.00014 0.00022 -0.00008 -0.00014 -0.00010 0.00000 0.00010 -0.00010 0.00000 0.00010 0.00011 -0.00004 -0.00008 0.00011 -0.00004 -0.00008 0.00013 0.00003 -0.00016 0.00013 0.00003 -0.00016 -0.00009 -0.00011 0.00020 -0.00009 -0.00011 0.00020 -0.00001 -0.00007 0.00008 -0.00001 -0.00007 0.00008 0.00023 0.00000 -0.00023 0.00023 -0.00001 -0.00023 -0.00010 -0.00006 -0.00014 0.00008 0.00018 0.00002 0.00012 -0.00018 -0.00008 -0.00010 -0.00020 -0.00003 -0.00012 0.00017 0.00008 0.00007 0.00001 -0.00005 -0.00004 0.00014 -0.00003 0.00005 -0.00013 -0.00010 0.00005 0.00001 0.00017 -0.00013 0.00005 -0.00004 0.00013 0.00010 -0.00007 -0.00001 -0.00018 -0.00001 -0.00020 0.00018 -0.00001 0.00013 0.00022 -0.00007 0.00002 -0.00014 -0.00022 0.00006 -0.00002 -0.00002 -0.00008 -0.00011 -0.00017 0.00003 0.00008 0.00011 0.00016 0.00010 0.00019 -0.00006 0.00003 -0.00011 -0.00020 0.00006 -0.00003 -0.00010 -0.00018 -0.00004 -0.00012 0.00017 0.00011 0.00012 0.00005 0.00010 0.00019 0.00004 0.00013 -0.00016 -0.00015 -0.00010 -0.00009 3.30570 3.03097 3.51617 3.51609 1.87582 2.64807 1.87962 2.64804 1.87962 2.36887 2.36888 2.69330 2.64946 2.69325 2.64945 2.81822 2.66017 2.66015 2.68120 2.06906 2.68115 2.06903 2.67108 2.06834 2.67112 2.06833 2.68043 2.81854 2.68044 2.81853 2.06503 2.06505 1.93778 1.82682 1.82681 2.11476 2.11482 1.59280 1.93280 1.90294 1.90294 1.92265 2.23118 2.12930 1.92267 2.23128 2.12917 1.99329 2.07636 2.21350 1.99332 2.07644 2.21339 2.08462 2.13079 2.06778 2.08469 2.13065 2.06785 2.07443 2.10652 2.10223 2.07450 2.10651 2.10216 2.11047 2.05164 2.12108 2.11036 2.05157 2.12126 2.09116 2.11332 2.07871 2.09118 2.11321 2.07879 2.12913 1.96354 2.19051 2.12915 1.96354 2.19050 -0.00032 2.30976 -2.31047 1.83342 -1.32060 -2.24570 0.88346 -0.00826 3.12091 -1.83343 1.32071 2.24566 -0.88339 0.00826 -3.12079 0.00049 -3.14118 -0.00053 3.14112 0.00634 3.13919 -3.12369 0.00917 -3.13600 0.00124 -0.00816 3.12908 -0.00633 -3.13922 3.12358 -0.00931 3.13595 -0.00130 0.00825 -3.12900 0.00000 3.13208 -3.13205 0.00004 -0.00312 3.14021 3.12852 -0.01133 0.00322 -3.14011 -3.12846 0.01139 -0.00363 3.14043 3.13629 -0.00284 0.00363 -3.14039 -3.13629 0.00287 0.00120 -3.13988 -3.13605 0.00606 -0.00118 3.13985 3.13608 -0.00607 0.00465 -3.13745 -3.13950 0.00158 3.14087 -0.00081 0.00176 -3.13992 -0.00471 3.13743 3.13941 -0.00163 -3.14076 0.00089 -0.00161 3.14003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000037 0.001514 0.000298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.178335e-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 1 1 1 1 2 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 8 9 28 20 29 21 30 20 21 10 14 11 15 11 12 13 16 22 17 23 18 24 19 25 18 20 19 21 26 27 1.7491 1.6042 1.8606 1.8605 0.9926 1.4012 0.9946 1.4012 0.9946 1.2536 1.2536 1.4252 1.402 1.4251 1.402 1.4913 1.4077 1.4077 1.4188 1.0949 1.4187 1.0949 1.4134 1.0945 1.4134 1.0945 1.4184 1.4913 1.4184 1.4913 1.0928 1.0928 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 8 1 20 21 1 1 10 1 1 11 8 8 11 9 9 10 10 10 16 11 11 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 4 4 6 5 5 7 1 1 1 1 1 1 2 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 8 9 8 9 9 28 29 30 10 14 14 11 15 15 11 12 12 10 13 13 16 22 22 17 23 23 18 24 24 19 25 25 18 20 20 19 21 21 16 26 26 17 27 27 6 16 16 7 17 17 111.0408 104.6515 104.6521 121.1677 121.1706 91.2744 110.7648 109.0146 109.0149 110.147 127.8412 122.0079 110.1484 127.8472 122.0005 114.213 118.9665 126.8184 114.2146 118.9707 126.8126 119.4336 122.0872 118.4792 119.4374 122.0794 118.4832 118.8483 120.6931 120.4581 118.8525 120.6926 120.4544 120.9261 117.5565 121.5173 120.9199 117.5523 121.5276 119.8153 121.0881 119.0966 119.8166 121.082 119.1013 121.9771 112.5027 125.5202 121.9776 112.5029 125.5195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 8 9 2 2 3 3 9 9 2 2 3 3 8 8 29 29 30 30 1 1 14 14 1 1 10 10 1 1 15 15 1 1 11 11 8 8 12 12 8 8 11 11 9 9 10 10 10 10 22 22 11 11 23 23 8 8 24 24 9 9 25 25 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 20 20 21 21 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 28 28 28 10 14 10 14 10 14 11 15 11 15 11 15 6 16 7 17 11 12 11 12 18 24 18 24 10 13 10 13 19 25 19 25 9 13 9 13 16 22 16 22 17 23 17 23 18 20 18 20 19 21 19 21 16 26 16 26 17 27 17 27 14 26 14 26 4 6 4 6 15 27 15 27 5 7 5 -0.0126 132.3427 -132.372 105.0424 -75.6753 -128.6703 50.612 -0.4631 178.8192 -105.0417 75.6824 128.6682 -50.6076 0.4632 -178.8126 0.0241 -179.977 -0.0275 179.975 0.3549 179.8644 -178.9767 0.5328 -179.6738 0.0677 -0.4683 179.2732 -0.3553 -179.8669 178.9704 -0.5412 179.6714 -0.0703 0.4731 -179.2686 0.0002 179.4666 -179.4637 0.0027 -0.1863 179.9085 179.2549 -0.6504 0.1923 -179.9026 -179.2514 0.6537 -0.2067 179.9379 179.702 -0.1534 0.2065 -179.9361 -179.702 0.1553 0.0629 -179.9127 -179.6793 0.3452 -0.0616 179.9115 179.6807 -0.3462 0.272 -179.752 -179.8783 0.0977 179.9485 -0.0526 0.094 -179.9071 -0.2756 179.7508 179.8728 -0.1008 -179.943 0.0596 -0.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.1199609999998 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,10,11,8,9,20,21,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,21.4/rA:30P4OO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9s10;s10;s11;s8;s9;s12;s13;s14s16;s15s17;s4s6s16;s5s7s17;s12;s13;s14;s15;s18;s19;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.672364 0.000000 1.482372 2.601942 0.000000 6.780408 7.345758 7.616389 0.000000 6.780386 7.346061 7.616185 10.266307 0.000000 6.830634 7.505150 7.872447 2.236518 8.703589 0.000000 6.830621 7.505456 7.872253 8.703587 2.236519 6.891517 0.000000 1.854639 2.779909 2.910810 4.928552 7.206008 5.076493 6.657484 0.000000 1.854627 2.780009 2.910742 7.206024 4.928543 6.657498 5.076491 2.691920 0.000000 2.656985 3.579365 3.865776 4.776752 6.167494 4.302581 5.359985 1.411600 2.446150 0.000000 2.656978 3.579436 3.865729 6.167510 4.776739 5.359998 4.302575 2.446147 1.411600 1.482595 0.000000 3.998597 4.802564 5.137439 3.657457 6.726957 2.912326 5.466124 2.417820 3.768796 1.393790 2.558488 0.000000 3.998586 4.802732 5.137331 6.726968 3.657447 5.466135 2.912323 3.768787 2.417819 2.558481 1.393787 3.104823 0.000000 2.924878 3.559902 3.627861 4.120824 8.524341 4.858128 7.808979 1.377923 4.061941 2.450280 3.747707 2.837311 4.989040 0.000000 2.924866 3.560154 3.627705 8.524352 4.120810 7.808987 4.858120 4.061939 1.377920 3.747703 2.450272 4.989042 2.837301 5.423893 0.000000 4.588234 5.287455 5.572648 2.366436 8.136730 2.435733 6.827615 2.753467 4.844914 2.410409 3.816083 1.409898 4.507430 2.429149 6.157950 0.000000 4.588222 5.287721 5.572483 8.136738 2.366427 6.827624 2.435730 4.844907 2.753469 3.816076 2.410405 4.507428 1.409895 6.157948 2.429143 5.903432 0.000000 4.183158 4.791370 4.965080 2.711685 8.937036 3.657269 7.877482 2.389699 4.972469 2.807762 4.284397 2.449844 5.285174 1.409200 6.348092 1.397283 6.606974 0.000000 4.183147 4.791674 4.964895 8.937044 2.711672 7.877488 3.657261 4.972464 2.389701 4.284391 2.807756 5.285173 2.449835 6.348091 1.409199 6.606974 1.397277 7.063639 0.000000 6.068508 6.720050 7.039813 1.377870 8.928938 1.208872 7.328367 4.238989 6.194850 3.752757 5.032153 2.473893 5.445861 3.799951 7.453684 1.485774 6.852783 2.510914 7.736482 0.000000 6.068494 6.720351 7.039623 8.928939 1.377868 7.328370 1.208871 6.194838 4.238988 5.032141 3.752750 5.445853 2.473888 7.453678 3.799943 6.852777 1.485772 7.736477 2.510907 7.580858 0.000000 4.828898 5.616905 5.998466 4.010408 6.270299 2.608431 4.732847 3.425226 4.221873 2.178215 2.846026 1.093743 2.867529 3.930787 5.265521 2.170206 4.250843 3.431993 5.269160 2.659321 4.922190 0.000000 4.828889 5.617050 5.998371 6.270305 4.010400 4.732854 2.608427 4.221862 3.425225 2.846014 2.178212 2.867522 1.093744 5.265517 3.930778 4.250840 2.170204 5.269158 3.431984 4.922194 2.659316 2.263068 0.000000 3.172064 3.614062 3.527050 4.750408 9.362665 5.800327 8.794270 2.168378 4.665825 3.448252 4.614195 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5.040658 2.850251 5.438074 0.000000 4.641764 5.395599 5.703106 2.405577 8.265871 2.442853 6.861598 2.795115 4.873821 2.440768 3.859235 1.418772 4.588941 2.450160 6.212002 0.000000 4.641856 5.395717 5.703261 8.265979 2.405562 6.861893 2.442845 4.873863 2.795253 3.859200 2.440784 4.588928 1.418746 6.212081 2.450198 5.992211 0.000000 4.211017 4.869889 5.057951 2.770363 9.057464 3.706540 7.913681 2.423949 4.983045 2.839514 4.323024 2.468465 5.360919 1.413418 6.383133 1.418420 6.686354 0.000000 4.211073 4.870027 5.058072 9.057477 2.770579 7.913913 3.706633 4.983059 2.424013 4.322959 2.839435 5.360880 2.468370 6.383161 1.413439 6.686301 1.418424 7.125092 0.000000 6.128283 6.831313 7.172182 1.401214 9.073457 1.253560 7.376024 4.285987 6.233424 3.786171 5.081236 2.488863 5.537975 3.827851 7.518451 1.491276 6.954563 2.539162 7.830241 0.000000 6.128355 6.831400 7.172361 9.073449 1.401197 7.376165 1.253563 6.233375 4.286117 5.081085 3.786131 5.537801 2.488783 7.518433 3.827963 6.954420 1.491273 7.830168 2.539291 7.700171 0.000000 4.897187 5.743669 6.154315 4.033454 6.419737 2.537575 4.778888 3.450844 4.274052 2.194955 2.895292 1.094899 2.965809 3.944634 5.343967 2.166374 4.360718 3.446269 5.376525 2.655239 5.045207 0.000000 4.897044 5.743497 6.154230 6.419773 4.033396 4.779130 2.537476 4.273839 3.450789 2.895032 2.194854 2.965604 1.094886 5.343833 3.944524 4.360567 2.166384 5.376392 3.446218 5.045259 2.655190 2.390104 0.000000 3.146723 3.637392 3.553448 4.831004 9.433065 5.853514 8.798798 2.174856 4.632716 3.463799 4.623556 3.944806 5.962524 1.094497 5.949864 3.445903 7.040108 2.182666 7.041149 4.718159 8.407861 5.039103 6.357969 0.000000 3.146810 3.637607 3.553604 9.433004 4.831247 8.798976 5.853562 4.632784 2.174843 4.623543 3.463699 5.962526 3.944704 5.949911 1.094496 7.040062 3.445908 7.041162 2.182644 8.407893 4.718261 6.358126 5.038992 6.289587 0.000000 5.118784 5.666009 5.810889 2.395189 10.139051 4.000340 8.933933 3.424406 6.038890 3.931968 5.415695 3.448796 6.438441 2.187920 7.440556 2.171079 7.774481 1.092780 8.213328 2.747675 8.897328 4.330235 6.401438 2.532507 8.056544 0.000000 5.118784 5.666104 5.810941 10.139094 2.395629 8.934224 4.000637 6.038885 3.424421 5.415634 3.931898 6.438425 3.448762 7.440560 2.187881 7.774446 2.171139 8.213324 1.092787 8.897438 2.747974 6.401612 4.330285 8.056489 2.532371 9.300167 0.000000 2.296949 0.992645 2.736833 8.188078 8.188705 8.470398 8.470534 3.600844 3.600998 4.584118 4.584166 5.812218 5.812322 4.193788 4.194231 6.194003 6.194362 5.512450 5.512909 7.638488 7.638848 6.680863 6.680787 3.955883 3.956501 6.210021 6.210478 0.000000 7.820690 8.427349 8.735565 0.994635 10.988429 2.392298 9.189986 5.961014 8.127786 5.681940 7.028313 4.441555 7.496581 5.175063 9.443597 3.262715 8.910918 3.761921 9.793390 1.964906 9.602971 4.577533 6.955543 5.821066 10.298349 3.356279 10.861961 9.153371 0.000000 7.820861 8.427591 8.735865 10.988372 0.994636 9.190039 2.392298 8.127786 5.961217 7.028178 5.681919 7.496379 4.441470 9.443612 5.175295 8.910745 3.262705 9.793315 3.762136 9.602911 1.964896 6.955421 4.577462 10.298365 5.821317 10.861843 3.356730 9.153967 11.474503 0.000000 0.3469816 0.1933973 0.1281573 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= 224 224 225 225 225 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 57083 LenC2= 9355 LenP2D= 29936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.79D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1329.62728750558 -1329.34559703172 0.281690473867 -1329.91912589436 -0.573528862640 -1330.06776045486 -0.148634560498 -1330.18386611225 -0.116105657394 -1330.19848267918 -0.014616566930 -1330.20021206408 -0.001729384903 -1330.20059015766 -0.000378093578 -1330.20062944967 -0.000039292014 -1330.20063497452 -0.000005524845 -1330.20070254917 -0.000067574650 -1330.20070263514 -0.000000085970 -1330.20070281732 -0.000000182182 -1330.20070296167 -0.000000144353 -1330.20070299900 -0.000000037324 -1330.20070299960 -0.000000000604 -1330.20070299974 -0.000000000133 -1330.20070299971 0.000000000025 -1330.20070300 18 1.326029360194e+03 -6.547176318705e+03 2.180064211892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11791001e-03 1.90210348e-01 4.66342476e-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 15 8 8 8 8 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 0.000446926 -0.089358024 0.054101073 -0.000268695 0.019407545 0.036002709 -0.000363135 0.095128584 -0.088662878 0.027544309 0.013056881 -0.000132357 -0.027719788 0.012656447 -0.000329919 -0.033325002 -0.063374699 0.000659168 0.034220264 -0.062888472 0.000892948 -0.022602015 0.005805801 -0.000584993 0.022552609 0.006136759 -0.000420120 -0.004006843 -0.004373715 0.000026213 0.004045955 -0.004289622 0.000051771 -0.000004190 -0.006363580 0.000182873 0.000058670 -0.006362919 0.000186575 0.015813195 0.003271663 -0.000162972 -0.015828859 0.003044313 -0.000276729 -0.002703806 -0.015277775 0.000266590 0.002909948 -0.015252774 0.000283775 0.011341791 0.012475152 -0.000242833 -0.011519926 0.012309472 -0.000326745 0.019885959 0.045292576 -0.000487122 -0.020524484 0.045001435 -0.000623941 0.001622372 -0.001203816 -0.000041894 -0.001588155 -0.001236866 -0.000056122 -0.001163654 0.002045743 -0.000164218 0.001128352 0.002060895 -0.000156689 -0.001362138 -0.001729241 0.000057889 0.001381209 -0.001700153 0.000068537 0.000049830 -0.007121535 -0.000120393 -0.005956647 0.001377829 -0.000016376 0.005935946 0.001462095 0.000026178 0.095128584 0.023444866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1330.22927808358 -1330.22930867327 -0.000030589693 -1330.22928691427 0.000021758996 -1330.22931238181 -0.000025467531 -1330.22931334898 -0.000000967173 -1330.22931336922 -0.000000020244 -1330.22931337678 -0.000000007558 -1330.22931337682 -0.000000000040 -1330.22931337685 -0.000000000027 -1330.22931337683 0.000000000015 -1330.22931338 10 1.324701041498e+03 -6.496285991366e+03 2.155383864116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.480667 -18.827042 -18.827038 -18.792371 -18.782248 -18.782246 -18.747529 -10.055887 -10.055876 -9.959601 -9.959464 -9.957437 -9.957425 -9.950886 -9.950873 -9.946599 -9.946592 -9.944615 -9.944602 -9.943205 -9.943196 -6.453880 -4.671315 -4.669512 -4.668198 -1.032803 -1.032797 -0.952308 -0.952291 -0.951471 -0.877710 -0.839151 -0.813230 -0.763699 -0.729792 -0.725555 -0.696016 -0.661926 -0.621109 -0.612469 -0.585473 -0.566829 -0.554220 -0.544761 -0.513988 -0.479157 -0.471006 -0.458107 -0.457639 -0.433840 -0.425909 -0.424221 -0.420298 -0.418622 -0.417113 -0.413681 -0.409503 -0.400203 -0.380889 -0.366182 -0.364730 -0.360568 -0.353087 -0.350497 -0.337113 -0.335398 -0.322815 -0.294599 -0.293217 -0.291803 -0.279120 -0.271933 -0.261095 -0.251304 -0.251259 -0.240500 -0.239749 -0.234479 -0.130248 -0.107827 -0.098142 -0.049801 -0.047849 -0.024281 -0.000083 0.021202 0.025242 0.031137 0.036659 0.056303 0.063133 0.079387 0.100167 0.101008 0.103146 0.107512 0.122677 0.129271 0.143171 0.143533 0.159847 0.165977 0.166479 0.187822 0.188938 0.190671 0.212384 0.228214 0.231325 0.232462 0.241567 0.252898 0.254086 0.267380 0.273560 0.278428 0.282339 0.282606 0.289306 0.289825 0.305717 0.307831 0.317085 0.341886 0.342772 0.344481 0.353520 0.354965 0.357238 0.362388 0.363820 0.370336 0.374638 0.389481 0.401280 0.405887 0.407600 0.410004 0.425669 0.426387 0.436659 0.446715 0.459791 0.460325 0.476867 0.488420 0.500195 0.506300 0.511702 0.514191 0.543986 0.573684 0.578085 0.580942 0.598996 0.602225 0.608100 0.611509 0.623474 0.631941 0.637957 0.643351 0.655402 0.672327 0.689400 0.690214 0.691829 0.716791 0.717692 0.763037 0.775069 0.780895 0.783603 0.783743 0.808082 0.810776 0.812779 0.818334 0.835294 0.858044 0.870371 0.880472 0.898622 0.925362 0.941233 0.963736 0.966663 0.977364 0.997820 1.015914 1.029851 1.037433 1.061657 1.071567 1.077229 1.144478 1.147002 1.166223 1.217969 1.240831 1.247662 1.268978 1.372116 1.382573 1.410559 1.452914 1.563432 1.575927 1.598471 1.702850 1.711333 4.647841 4.733547 4.755739 6.350889 22.267083 22.404926 22.449665 22.487631 22.530552 22.571454 22.582944 22.616812 22.647359 22.686605 22.699848 22.730467 22.761473 22.788096 41.412009 41.443069 41.446677 41.497300 41.525636 41.526692 166.743786 106.132299 29.116132 29.116134 29.118545 29.117076 29.117077 29.119476 15.955763 15.956858 15.953447 15.951561 15.953022 15.954362 15.950084 15.951517 15.953965 15.954697 15.952379 15.953225 15.954248 15.954516 15.603702 14.669582 14.666843 14.673910 2.508691 2.508688 2.847961 2.845999 2.596765 2.778153 1.568261 1.522401 1.620568 1.648958 1.684300 1.681717 1.734504 1.823826 1.653267 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O 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 1.065374 -0.653325 -0.575895 -0.435813 -0.435790 -0.237716 -0.237720 -0.298825 -0.298768 0.398574 0.398518 -0.481465 -0.481447 -0.322052 -0.322032 0.276954 0.277020 -0.336287 -0.336327 0.097077 0.097069 0.283506 0.283504 0.263525 0.263517 0.286422 0.286397 0.393688 0.391160 0.391159 0.00000 -2.08680631e-03 5.58087989e-02 4.37881383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0053 0.1419 1.1130 1.1220 -90.0956 -139.3142 -134.8497 0.3201 0.0754 9.1627 31.3242 -17.8943 -13.4299 0.3201 0.0754 9.1627 8.4406 -22.5466 -8.3575 2.1747 -83.1176 -4.3691 3.5946 -42.4485 49.5478 -0.7613 -4674.2485 -3596.8758 -289.9942 -0.2921 -4.4225 -1.5787 250.1942 -10.9603 -21.0602 -1258.4329 -1115.4896 -645.3644 -7.4246 -5.3300 -2.3248 0 -1330.2293134 3.871E-9 5.87E-5 23.2887752,-13.304001,-9.9847742,0.2379799,0.0560545,6.812239 C01 [X(C14H9O6P1)] 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0.000006334 0.000011174 0.000007408 0.000006344 0.000004234 -0.000011020 -0.000019985 0.000029237 -0.000008961 -0.000000512 -0.000029215 -0.000007983 -0.000000955 295.1199609999998 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,10,11,8,9,20,21,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,21.4/rA:30P4OO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9s10;s10;s11;s8;s9;s12;s13;s14s16;s15s17;s4s6s16;s5s7s17;s12;s13;s14;s15;s18;s19;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000279191 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.1199609999998 0 1 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,10,11,8,9,20,21,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,21.4/rA:30P4OO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9s10;s10;s11;s8;s9;s12;s13;s14s16;s15s17;s4s6s16;s5s7s17;s12;s13;s14;s15;s18;s19;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28506.inp" -scrdir="/scratch/" chk=000279191-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 000279191 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 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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| 0.000283 0.000059 0.002544 0.000767 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.030319e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1685.9718200189 236 552 236 78 78 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 30 30 30 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 0 295.1199609999998 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,10,11,8,9,20,21,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,21.4/rA:30P4OO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9s10;s10;s11;s8;s9;s12;s13;s14s16;s15s17;s4s6s16;s5s7s17;s12;s13;s14;s15;s18;s19;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749142 0.000000 1.604181 2.765454 0.000000 6.868654 7.480967 7.765831 0.000000 6.868852 7.481242 7.766141 10.436673 0.000000 6.867581 7.597525 7.992798 2.322764 8.775444 0.000000 6.867529 7.597430 7.992878 8.775316 2.322757 6.861581 0.000000 1.860583 2.857904 3.020697 5.013708 7.273497 5.100890 6.653722 0.000000 1.860547 2.857884 3.020707 7.273448 5.013927 6.653925 5.100928 2.660334 0.000000 2.705457 3.692555 4.011544 4.846331 6.249049 4.292241 5.352937 1.425171 2.449167 0.000000 2.705425 3.692528 4.011529 6.249133 4.846333 5.353229 4.292123 2.449169 1.425142 1.491299 0.000000 4.052220 4.915884 5.278941 3.703765 6.847500 2.885731 5.489434 2.440460 3.796254 1.407677 2.592611 0.000000 4.052198 4.915854 5.278963 6.847634 3.703691 5.489771 2.885616 3.796219 2.440480 2.592536 1.407667 3.178367 0.000000 2.937321 3.628721 3.713502 4.183777 8.617480 4.890375 7.824860 1.401987 4.053718 2.472808 3.771539 2.850353 5.040694 0.000000 2.937354 3.628842 3.713600 8.617413 4.184014 7.825031 4.890419 4.053724 1.401979 3.771478 2.472687 5.040658 2.850250 5.438074 0.000000 4.641764 5.395599 5.703106 2.405577 8.265870 2.442852 6.861598 2.795115 4.873821 2.440767 3.859235 1.418772 4.588940 2.450160 6.212002 0.000000 4.641857 5.395716 5.703261 8.265978 2.405562 6.861893 2.442845 4.873862 2.795252 3.859200 2.440783 4.588929 1.418746 6.212081 2.450197 5.992210 0.000000 4.211017 4.869889 5.057951 2.770363 9.057463 3.706540 7.913681 2.423949 4.983045 2.839514 4.323024 2.468464 5.360918 1.413418 6.383132 1.418420 6.686353 0.000000 4.211074 4.870027 5.058073 9.057477 2.770578 7.913913 3.706633 4.983060 2.424013 4.322960 2.839435 5.360881 2.468370 6.383161 1.413439 6.686301 1.418424 7.125092 0.000000 6.128284 6.831314 7.172183 1.401214 9.073457 1.253560 7.376024 4.285987 6.233425 3.786171 5.081237 2.488863 5.537976 3.827851 7.518451 1.491277 6.954563 2.539163 7.830242 0.000000 6.128356 6.831400 7.172361 9.073449 1.401196 7.376165 1.253563 6.233375 4.286116 5.081086 3.786131 5.537802 2.488783 7.518434 3.827962 6.954420 1.491273 7.830168 2.539290 7.700172 0.000000 4.897187 5.743670 6.154316 4.033454 6.419737 2.537574 4.778888 3.450844 4.274053 2.194955 2.895293 1.094900 2.965810 3.944634 5.343967 2.166374 4.360718 3.446269 5.376526 2.655239 5.045207 0.000000 4.897044 5.743497 6.154230 6.419773 4.033395 4.779130 2.537476 4.273839 3.450789 2.895033 2.194855 2.965605 1.094887 5.343832 3.944523 4.360567 2.166384 5.376392 3.446218 5.045260 2.655191 2.390104 0.000000 3.146722 3.637392 3.553448 4.831004 9.433065 5.853514 8.798799 2.174857 4.632717 3.463799 4.623556 3.944807 5.962524 1.094497 5.949864 3.445903 7.040107 2.182666 7.041149 4.718159 8.407861 5.039104 6.357969 0.000000 3.146811 3.637607 3.553604 9.433003 4.831248 8.798975 5.853562 4.632784 2.174843 4.623543 3.463698 5.962526 3.944703 5.949910 1.094496 7.040061 3.445908 7.041161 2.182645 8.407893 4.718260 6.358126 5.038992 6.289586 0.000000 5.118784 5.666009 5.810889 2.395189 10.139051 4.000340 8.933933 3.424406 6.038890 3.931967 5.415695 3.448796 6.438441 2.187920 7.440556 2.171079 7.774480 1.092780 8.213329 2.747675 8.897328 4.330235 6.401438 2.532507 8.056543 0.000000 5.118784 5.666103 5.810940 10.139093 2.395630 8.934224 4.000637 6.038884 3.424420 5.415634 3.931897 6.438425 3.448762 7.440560 2.187881 7.774445 2.171139 8.213323 1.092786 8.897438 2.747973 6.401612 4.330284 8.056489 2.532371 9.300167 0.000000 2.296948 0.992645 2.736833 8.188078 8.188705 8.470398 8.470535 3.600844 3.600998 4.584119 4.584166 5.812218 5.812322 4.193788 4.194231 6.194003 6.194362 5.512450 5.512909 7.638489 7.638848 6.680863 6.680787 3.955884 3.956501 6.210021 6.210478 0.000000 7.820690 8.427349 8.735565 0.994635 10.988429 2.392299 9.189987 5.961014 8.127786 5.681940 7.028313 4.441554 7.496582 5.175062 9.443598 3.262716 8.910918 3.761922 9.793391 1.964906 9.602972 4.577532 6.955544 5.821066 10.298349 3.356279 10.861961 9.153371 0.000000 7.820862 8.427590 8.735864 10.988371 0.994635 9.190038 2.392298 8.127786 5.961216 7.028178 5.681919 7.496379 4.441470 9.443612 5.175295 8.910744 3.262705 9.793314 3.762135 9.602911 1.964895 6.955421 4.577461 10.298365 5.821317 10.861843 3.356730 9.153966 11.474503 0.000000 C14H9O6P 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 0 295.1199609999998 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,10,11,8,9,20,21,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,21.4/rA:30P4OO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9s10;s10;s11;s8;s9;s12;s13;s14s16;s15s17;s4s6s16;s5s7s17;s12;s13;s14;s15;s18;s19;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3469816 0.1933973 0.1281573 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= 57083 LenC2= 9355 LenP2D= 29936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.79D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1329.64534543629 -1329.74759220682 -0.102246770537 -1329.68517751473 0.062414692091 -1328.73431428947 0.950863225261 -1328.73437953684 -0.000065247369 -1329.31084930721 -0.576469770371 -1329.59413732793 -0.283288020720 -1330.14354235729 -0.549405029359 -1329.92263607504 0.220906282249 -1330.18715856057 -0.264522485529 -1330.14126607324 0.045892487329 -1330.22143551186 -0.080169438617 -1330.22815846017 -0.006722948311 -1330.22924214435 -0.001083684177 -1330.22929931029 -0.000057165941 -1330.22931193538 -0.000012625093 -1330.22931264269 -0.000000707306 -1330.22931273871 -0.000000096020 -1330.22931275880 -0.000000020098 -1330.22931276031 -0.000000001507 -1330.22931276051 -0.000000000202 -1330.22931276051 0.000000000002 -1330.22931276 22 1.324701043866e+03 -6.496286110996e+03 2.155383934351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727631. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 6.98D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 2.97D+02 3.22D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 1.82D+00 1.68D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 2.55D-03 8.73D-03. 86 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 7.01D-07 7.53D-05. 25 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 1.18D-10 9.14D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 1.49D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 474 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.723 0.000 242.466 0.003 -5.666 88.007 531.409 0.004 542.099 0.008 -34.342 163.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2411S 2018-03-23T01:40:57.000+01:00 -76.48067 -18.82704 -18.82704 -18.79237 -18.78225 -18.78225 -18.74752 -10.05589 -10.05588 -9.95960 -9.95946 -9.95744 -9.95742 -9.95089 -9.95087 -9.94660 -9.94659 -9.94462 -9.94460 -9.94321 -9.94320 -6.45388 -4.67131 -4.66951 -4.66820 -1.03280 -1.03280 -0.95231 -0.95229 -0.95147 -0.87771 -0.83915 -0.81323 -0.76370 -0.72979 -0.72556 -0.69602 -0.66193 -0.62111 -0.61247 -0.58547 -0.56683 -0.55422 -0.54476 -0.51399 -0.47916 -0.47101 -0.45811 -0.45764 -0.43384 -0.42591 -0.42422 -0.42030 -0.41862 -0.41711 -0.41368 -0.40950 -0.40020 -0.38089 -0.36618 -0.36473 -0.36057 -0.35309 -0.35050 -0.33711 -0.33540 -0.32281 -0.29460 -0.29322 -0.29180 -0.27912 -0.27193 -0.26110 -0.25130 -0.25126 -0.24050 -0.23975 -0.23448 -0.13025 -0.10783 -0.09814 -0.04980 -0.04785 -0.02428 -0.00008 0.02120 0.02524 0.03114 0.03666 0.05630 0.06313 0.07939 0.10017 0.10101 0.10315 0.10751 0.12268 0.12927 0.14317 0.14353 0.15985 0.16598 0.16647 0.18782 0.18894 0.19067 0.21238 0.22821 0.23132 0.23246 0.24157 0.25290 0.25409 0.26738 0.27356 0.27843 0.28234 0.28261 0.28930 0.28982 0.30572 0.30783 0.31709 0.34188 0.34277 0.34448 0.35352 0.35497 0.35724 0.36238 0.36382 0.37034 0.37464 0.38948 0.40128 0.40589 0.40760 0.41000 0.42567 0.42638 0.43666 0.44671 0.45979 0.46032 0.47687 0.48842 0.50019 0.50630 0.51170 0.51419 0.54399 0.57368 0.57808 0.58094 0.59900 0.60223 0.60810 0.61151 0.62348 0.63194 0.63796 0.64335 0.65541 0.67233 0.68940 0.69022 0.69183 0.71679 0.71769 0.76304 0.77507 0.78089 0.78360 0.78375 0.80808 0.81078 0.81278 0.81833 0.83529 0.85805 0.87037 0.88047 0.89862 0.92536 0.94123 0.96374 0.96666 0.97737 0.99782 1.01592 1.02985 1.03743 1.06166 1.07157 1.07723 1.14448 1.14700 1.16624 1.21797 1.24083 1.24766 1.26898 1.37212 1.38258 1.41056 1.45291 1.56343 1.57593 1.59847 1.70285 1.71133 4.64784 4.73354 4.75573 6.35089 22.26708 22.40493 22.44966 22.48763 22.53055 22.57145 22.58294 22.61681 22.64736 22.68660 22.69985 22.73047 22.76147 22.78810 41.41201 41.44307 41.44668 41.49730 41.52564 41.52669 166.74379 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 P O O O O 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 1.065415 -0.653330 -0.575904 -0.435816 -0.435788 -0.237719 -0.237718 -0.298840 -0.298784 0.398556 0.398509 -0.481446 -0.481460 -0.322041 -0.322019 0.276990 0.277006 -0.336311 -0.336328 0.097073 0.097071 0.283502 0.283506 0.263522 0.263516 0.286428 0.286402 0.393687 0.391161 0.391159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O C C C C C C C C C C C C C C 1.065415 -0.259643 -0.575904 -0.044655 -0.044629 -0.237719 -0.237718 -0.298840 -0.298784 0.398556 0.398509 -0.197944 -0.197954 -0.058519 -0.058503 0.276990 0.277006 -0.049882 -0.049926 0.097073 0.097071 0.00000 -4.87187750e-05 6.39816969e-02 4.36803670e-01 2.90723443e+02 7.99704100e-06 2.42466500e+02 2.78604946e-03 -5.66618489e+00 8.80074726e+01 -2.7908 -0.0005 0.0007 0.0017 4.5969 4.8197 47.7616 48.3227 61.1197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.7602 48.3224 61.1190 63.4329 80.0953 85.6540 99.4301 148.6517 161.4668 182.8921 193.7814 220.1371 241.3584 250.3288 305.4057 324.6501 327.0249 344.4437 424.1103 428.0323 439.7596 458.7515 476.4349 506.3827 517.5494 518.2658 547.5222 549.6777 609.7262 621.1125 629.0483 630.1789 634.9589 682.0553 708.8455 719.3894 740.4212 769.8684 770.4015 775.4611 865.1077 866.4505 870.8200 952.1385 953.0177 978.9732 990.8611 991.3378 1010.0676 1027.0866 1031.0915 1042.6649 1081.4284 1082.5533 1136.3464 1144.5458 1144.6254 1150.9876 1234.6199 1263.0931 1266.2694 1323.5475 1326.8577 1370.9616 1394.7627 1397.4371 1432.3536 1468.0617 1475.0879 1573.9680 1578.7916 1612.2641 1618.6215 1643.2152 1646.6394 3152.7750 3153.2025 3154.0366 3158.0641 3187.0459 3187.1382 3532.8850 3532.9745 3578.6916 11.0274 8.6458 9.5094 8.5355 9.5074 6.0058 4.8732 9.2516 7.4227 9.8807 4.0800 9.1123 1.4014 7.3704 7.1938 8.1973 2.6295 6.9229 4.8781 4.1824 11.3503 3.1459 7.6284 6.1496 3.1602 9.1887 2.1219 4.4412 1.3610 4.6583 4.4999 2.0020 5.3464 8.7017 6.0629 5.7206 4.2142 4.0103 4.3285 7.3060 1.4050 6.0586 1.4579 1.4697 1.6668 2.9756 1.3877 1.3877 5.1346 3.1064 4.2511 2.5454 2.0081 2.7397 1.6485 2.2648 1.6465 1.3135 2.1747 1.3785 1.5473 2.4622 2.2021 7.0376 3.6384 5.0690 4.4827 4.5168 3.0109 6.9983 8.3951 6.3775 7.2935 9.0223 9.0275 1.0915 1.0910 1.0921 1.0920 1.0954 1.0954 1.0642 1.0643 1.0658 0.0148 0.0119 0.0209 0.0202 0.0359 0.0260 0.0284 0.1205 0.1140 0.1947 0.0903 0.2602 0.0481 0.2721 0.3953 0.5090 0.1657 0.4839 0.5170 0.4515 1.2933 0.3901 1.0202 0.9291 0.4987 1.4541 0.3748 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