Gaussian 09 GINC-KIMIK2034 CBGUSER 000097593 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.0743609999999 0 1 AuxInfo=1/0/N:14,15,7,9,12,10,13,8,11,6,4,2,3,5,1/E:(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.4/rA:29P4OOOO1N2CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s7;s1s7;s8;s4s10;s6s8;s6s11;s10;s13;s7;s7;s9;s9;s12;s14;s14;s14;s15;s15;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27783.inp" -scrdir="/scratch/" chk=000097593.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000097593 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 4 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 2 3 5 9 27 28 11 29 12 13 8 9 16 17 10 12 18 19 11 14 13 20 15 21 22 23 24 25 26 1.6094 1.6093 1.4877 1.8087 0.9808 0.9808 1.3593 0.9696 1.3519 1.3518 1.4894 1.5309 1.0957 1.0983 1.3905 1.3855 1.0953 1.0965 1.3903 1.4947 1.3856 1.0857 1.4937 1.0947 1.094 1.095 1.0947 1.0957 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 11 12 8 8 8 9 9 16 7 7 10 1 1 1 7 7 18 8 8 11 4 4 10 6 6 8 6 6 11 10 10 10 21 21 22 13 13 13 24 24 25 1 1 1 1 1 1 2 3 4 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 5 9 5 9 9 27 28 29 13 9 16 17 16 17 17 10 12 12 7 18 19 18 19 19 11 14 14 10 13 13 8 20 20 11 15 15 21 22 23 22 23 23 24 25 26 25 26 26 104.0401 116.2802 102.3837 116.2776 102.3921 113.5884 119.1805 119.1925 111.355 116.3701 113.1407 111.3671 109.3694 110.0236 108.5905 103.9064 122.0165 120.0705 117.9129 113.251 108.1984 107.7779 110.6693 109.9582 106.7329 119.7347 120.2797 119.9856 121.015 121.0838 117.9013 124.0343 114.5076 121.458 124.0467 115.8604 120.0929 112.7426 111.3023 110.2618 105.9577 107.0218 109.3585 110.7996 110.6989 110.7949 107.3337 109.7568 107.3364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 9 2 5 9 2 2 2 3 3 3 5 5 5 29 29 13 13 12 12 9 9 16 16 17 17 8 8 8 16 16 16 17 17 17 7 7 12 12 7 7 10 10 8 8 14 14 8 8 8 11 11 11 4 4 10 10 6 6 6 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 11 11 12 12 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 27 27 27 28 28 28 7 18 19 7 18 19 7 18 19 10 13 8 20 11 15 10 12 10 12 10 12 1 18 19 1 18 19 1 18 19 11 14 11 14 6 20 6 20 4 13 4 13 21 22 23 21 22 23 6 15 6 15 24 25 26 24 25 26 -75.3386 53.8922 178.3185 75.3695 -53.8628 -178.2939 173.7996 50.7303 -64.3366 66.1889 -56.8803 -171.9473 -60.0071 176.9236 61.8567 -179.9825 0.0492 -0.0045 179.888 -0.0165 -179.9986 90.0206 -89.9931 -34.5244 145.4618 -148.7983 31.1879 -179.7005 -58.0061 59.6638 -54.4282 67.2662 -175.0638 58.6796 -179.626 -61.9561 179.9779 -0.019 -0.0086 179.9945 -179.97 0.1445 0.0168 -179.8686 -179.9796 -0.0103 0.0174 179.9867 -171.5941 -52.6852 68.8618 8.409 127.3179 -111.1352 179.9932 -0.0254 0.0239 -179.9947 -118.9815 -0.0197 118.9424 61.0357 179.9975 -61.0404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6688 LenP2D= 21801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.11D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00324 0.00430 0.00850 0.00909 0.01000 0.01635 0.01644 0.01734 0.02141 0.02227 0.02249 0.02271 0.02316 0.02324 0.02915 0.03682 0.04427 0.04855 0.05571 0.07026 0.07149 0.07224 0.07330 0.07543 0.08150 0.09085 0.09270 0.10996 0.12434 0.12682 0.13987 0.15636 0.15919 0.16000 0.16001 0.16009 0.16036 0.16044 0.16110 0.16267 0.16719 0.21259 0.21716 0.21937 0.23332 0.24723 0.24983 0.25085 0.25132 0.25154 0.25318 0.25483 0.29493 0.32988 0.33204 0.33785 0.33940 0.34096 0.34162 0.34176 0.34249 0.34260 0.34278 0.34289 0.34334 0.34737 0.35390 0.37306 0.43921 0.45764 0.47509 0.48958 0.49948 0.50972 0.51227 0.51599 0.53525 0.54094 0.54954 0.67366 RFO step: Lambda=-9.48404743D-08. 1 2 3 0.00218694 0.00000451 0.00000000 0.00000416 0.00000010 0.00000010 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 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 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 3.28218 3.28787 3.01531 3.50082 1.87312 1.87222 2.66131 1.86971 2.57471 2.57867 2.87335 2.93152 2.08643 2.08989 2.69223 2.67716 2.08422 2.08451 2.68132 2.86405 2.69177 2.07288 2.86487 2.07923 2.08653 2.09252 2.09555 2.07962 2.09584 1.84320 1.98954 1.75424 1.98078 1.73781 2.12018 1.99123 1.99536 1.92874 2.06133 1.92874 1.93548 1.91628 1.90538 1.90526 1.87160 2.12417 2.08930 2.06948 1.96211 1.85475 1.86247 1.95196 1.94322 1.88400 2.03841 2.14437 2.10017 2.04597 2.12054 2.11667 2.16712 2.01949 2.09655 2.11330 2.05432 2.11556 1.93108 1.95596 1.93290 1.89735 1.87780 1.86583 1.96002 1.89060 1.96118 1.88049 1.88749 1.88088 -1.75899 0.42724 2.72401 1.68332 -0.50833 -2.78756 3.02667 0.88589 -1.12137 1.14197 -0.99882 -3.00607 -1.04410 3.09830 1.09104 -3.12297 0.02105 0.00366 -3.13068 0.00607 -3.14054 1.52932 -1.58898 -0.58609 2.57880 -2.65123 0.51365 -3.10431 -1.01930 1.09008 -0.97114 1.11387 -3.05994 1.06967 -3.12851 -1.01913 -3.11578 0.04950 0.00278 -3.11513 3.11084 -0.03831 -0.00819 3.12585 -3.13274 0.00643 -0.01419 3.12498 -2.92352 -0.80281 1.27903 0.24256 2.36327 -1.83807 3.12776 -0.00864 -0.01130 3.13548 -2.05977 0.01490 2.09076 1.07681 -3.13171 -1.05585 -0.00008 -0.00007 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00007 0.00004 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00029 -0.00028 0.00018 -0.00004 -0.00005 -0.00013 0.00000 -0.00002 -0.00015 0.00017 -0.00007 -0.00005 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00004 0.00001 0.00012 0.00000 0.00001 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00002 -0.00014 -0.00024 -0.00032 0.00031 -0.00059 0.00083 0.00021 0.00055 0.00010 0.00003 -0.00031 0.00004 -0.00002 0.00007 0.00009 0.00016 -0.00006 -0.00002 0.00007 0.00056 -0.00054 0.00003 -0.00006 0.00006 -0.00009 -0.00008 0.00027 -0.00019 -0.00003 0.00005 -0.00001 -0.00003 0.00006 -0.00003 0.00002 0.00010 -0.00012 -0.00009 0.00011 -0.00009 0.00023 -0.00016 -0.00001 -0.00006 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00304 -0.00292 -0.00227 -0.00264 -0.00243 -0.00322 -0.00199 -0.00189 -0.00155 -0.00161 -0.00151 -0.00118 -0.00204 -0.00194 -0.00160 0.00045 0.00040 -0.00012 0.00023 0.00002 0.00022 -0.00001 0.00008 0.00009 0.00018 -0.00011 -0.00002 0.00131 0.00097 0.00085 0.00120 0.00086 0.00074 0.00148 0.00113 0.00102 -0.00008 -0.00007 -0.00017 -0.00016 0.00012 -0.00025 0.00020 -0.00016 0.00003 0.00008 0.00002 0.00008 0.00373 0.00403 0.00404 0.00374 0.00405 0.00405 0.00005 -0.00015 -0.00001 -0.00021 0.00007 0.00008 0.00009 0.00027 0.00027 0.00029 0.00000 -0.00003 0.00010 0.00006 -0.00001 -0.00002 0.00005 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00010 0.00002 0.00005 -0.00016 0.00013 0.00001 0.00014 -0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00004 -0.00005 0.00000 0.00002 -0.00002 0.00002 -0.00011 0.00005 0.00002 0.00000 0.00001 0.00002 -0.00007 0.00005 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00006 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00072 -0.00069 -0.00057 -0.00121 -0.00115 -0.00123 0.00026 0.00029 0.00031 0.00024 0.00028 0.00029 0.00023 0.00026 0.00028 -0.00008 0.00003 0.00016 -0.00026 0.00002 -0.00032 -0.00014 -0.00010 -0.00015 -0.00012 -0.00007 -0.00003 0.00028 0.00017 0.00020 0.00026 0.00016 0.00018 0.00023 0.00012 0.00014 0.00014 0.00014 0.00010 0.00010 -0.00026 0.00018 -0.00023 0.00021 0.00017 0.00007 0.00017 0.00006 0.00064 0.00063 0.00068 0.00064 0.00064 0.00069 -0.00024 0.00011 -0.00013 0.00022 0.00020 0.00022 0.00020 -0.00014 -0.00012 -0.00014 -0.00017 -0.00032 -0.00018 0.00024 -0.00005 -0.00007 -0.00007 0.00001 0.00001 -0.00012 0.00015 -0.00009 -0.00005 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00006 -0.00001 0.00009 0.00000 0.00002 0.00002 -0.00006 0.00004 0.00000 0.00001 0.00001 -0.00010 -0.00034 -0.00031 0.00035 -0.00074 0.00096 0.00022 0.00069 0.00008 0.00005 -0.00026 0.00000 -0.00003 0.00007 0.00013 0.00011 -0.00005 0.00000 0.00005 0.00058 -0.00064 0.00008 -0.00004 0.00006 -0.00008 -0.00006 0.00020 -0.00014 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00003 -0.00001 0.00012 -0.00011 -0.00008 0.00013 -0.00010 0.00021 -0.00019 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00376 -0.00361 -0.00284 -0.00386 -0.00358 -0.00445 -0.00173 -0.00160 -0.00124 -0.00137 -0.00124 -0.00088 -0.00181 -0.00168 -0.00132 0.00037 0.00042 0.00004 -0.00003 0.00004 -0.00010 -0.00015 -0.00002 -0.00006 0.00007 -0.00017 -0.00005 0.00159 0.00114 0.00105 0.00147 0.00102 0.00092 0.00171 0.00125 0.00116 0.00005 0.00007 -0.00007 -0.00006 -0.00015 -0.00007 -0.00002 0.00005 0.00020 0.00015 0.00019 0.00014 0.00436 0.00467 0.00472 0.00438 0.00468 0.00474 -0.00019 -0.00004 -0.00014 0.00001 0.00028 0.00030 0.00029 0.00013 0.00016 0.00015 3.28201 3.28755 3.01513 3.50106 1.87307 1.87215 2.66124 1.86972 2.57472 2.57855 2.87350 2.93143 2.08638 2.08986 2.69224 2.67712 2.08424 2.08451 2.68138 2.86404 2.69186 2.07288 2.86489 2.07925 2.08648 2.09256 2.09555 2.07963 2.09585 1.84310 1.98919 1.75394 1.98113 1.73707 2.12114 1.99145 1.99605 1.92882 2.06137 1.92849 1.93548 1.91625 1.90545 1.90539 1.87170 2.12412 2.08930 2.06953 1.96269 1.85411 1.86256 1.95192 1.94328 1.88392 2.03835 2.14456 2.10003 2.04599 2.12053 2.11667 2.16710 2.01954 2.09652 2.11329 2.05444 2.11545 1.93100 1.95608 1.93280 1.89756 1.87761 1.86586 1.96001 1.89061 1.96118 1.88050 1.88748 1.88087 -1.76275 0.42363 2.72117 1.67946 -0.51191 -2.79202 3.02494 0.88429 -1.12262 1.14060 -1.00005 -3.00696 -1.04591 3.09662 1.08972 -3.12260 0.02148 0.00370 -3.13071 0.00610 -3.14064 1.52917 -1.58901 -0.58615 2.57887 -2.65141 0.51360 -3.10272 -1.01816 1.09113 -0.96967 1.11489 -3.05901 1.07138 -3.12725 -1.01797 -3.11572 0.04957 0.00271 -3.11518 3.11070 -0.03838 -0.00821 3.12590 -3.13253 0.00658 -0.01400 3.12512 -2.91916 -0.79815 1.28375 0.24695 2.36796 -1.83333 3.12757 -0.00869 -0.01144 3.13549 -2.05950 0.01520 2.09105 1.07694 -3.13155 -1.05570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.008956 0.002188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.812216e-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 1 1 1 1 2 3 4 4 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 2 3 5 9 27 28 11 29 12 13 8 9 16 17 10 12 18 19 11 14 13 20 15 21 22 23 24 25 26 1.7369 1.7399 1.5956 1.8526 0.9912 0.9907 1.4083 0.9894 1.3625 1.3646 1.5205 1.5513 1.1041 1.1059 1.4247 1.4167 1.1029 1.1031 1.4189 1.5156 1.4244 1.0969 1.516 1.1003 1.1041 1.1073 1.1089 1.1005 1.1091 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 1 1 11 12 8 8 8 9 9 16 7 7 10 1 1 1 7 7 18 8 8 11 4 4 10 6 6 8 6 6 11 10 10 10 21 21 22 13 13 13 24 24 25 1 1 1 1 1 1 2 3 4 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 5 9 5 9 9 27 28 29 13 9 16 17 16 17 17 10 12 12 7 18 19 18 19 19 11 14 14 10 13 13 8 20 20 11 15 15 21 22 23 22 23 23 24 25 26 25 26 26 105.6074 113.992 100.5106 113.4901 99.5694 121.4773 114.089 114.3257 110.5085 118.1052 110.5089 110.895 109.7947 109.1703 109.1634 107.2345 121.7062 119.7082 118.5726 112.4208 106.2694 106.7117 111.8393 111.3381 107.9453 116.7922 122.8631 120.3307 117.2256 121.4979 121.2764 124.1671 115.7082 120.1234 121.0831 117.7038 121.2125 110.6428 112.068 110.7468 108.7099 107.5901 106.9044 112.3006 108.3233 112.3672 107.7439 108.1451 107.7666 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 9 2 5 9 2 2 2 3 3 3 5 5 5 29 29 13 13 12 12 9 9 16 16 17 17 8 8 8 16 16 16 17 17 17 7 7 12 12 7 7 10 10 8 8 14 14 8 8 8 11 11 11 4 4 10 10 6 6 6 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 11 11 12 12 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 27 27 27 28 28 28 7 18 19 7 18 19 7 18 19 10 13 8 20 11 15 10 12 10 12 10 12 1 18 19 1 18 19 1 18 19 11 14 11 14 6 20 6 20 4 13 4 13 21 22 23 21 22 23 6 15 6 15 24 25 26 24 25 -100.7829 24.4789 156.0743 96.4469 -29.1253 -159.7157 173.4156 50.7575 -64.25 65.4301 -57.2279 -172.2354 -59.8223 177.5197 62.5122 -178.9331 1.2062 0.2095 -179.3746 0.3476 -179.9394 87.6234 -91.0421 -33.5803 147.7542 -151.9044 29.4301 -177.8636 -58.4014 62.457 -55.6422 63.8201 -175.3215 61.2876 -179.2502 -58.3918 -178.5208 2.8361 0.1593 -178.4838 178.2382 -2.195 -0.469 179.0978 -179.4925 0.3685 -0.8131 179.048 -167.5054 -45.9978 73.2829 13.8979 135.4055 -105.3137 179.2077 -0.4952 -0.6474 179.6497 -118.0161 0.8537 119.7919 61.6965 -179.4337 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.0743609999999 AuxInfo=1/0/N:14,15,7,9,12,10,13,8,11,6,4,2,3,5,1/E:(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.4/rA:29P4OOOO1N2CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s7;s1s7;s8;s4s10;s6s8;s6s11;s10;s13;s7;s7;s9;s9;s12;s14;s14;s14;s15;s15;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.609396 0.000000 1.609338 2.537090 0.000000 7.275214 7.987725 7.200606 0.000000 1.487679 2.631258 2.631171 8.164995 0.000000 6.245002 7.106312 6.898946 3.647856 6.586511 0.000000 2.793045 4.056259 3.205090 4.912678 3.312099 3.761331 0.000000 4.147221 5.183469 4.547832 3.654956 4.707706 2.417381 1.489439 0.000000 1.808661 2.666442 2.666556 5.633093 2.763674 4.554437 1.530923 2.520786 0.000000 4.986329 5.885602 5.044716 2.393360 5.786903 2.795156 2.519527 1.390520 3.372270 0.000000 6.289029 7.092045 6.421861 1.359256 7.051188 2.417554 3.786458 2.405078 4.586323 1.390349 0.000000 4.955185 5.924490 5.653714 4.087631 5.247099 1.351889 2.491171 1.385472 3.343171 2.378404 2.728745 0.000000 6.775485 7.581716 7.183526 2.390027 7.338672 1.351793 4.216888 2.728473 5.020037 2.378225 1.385604 2.297468 0.000000 4.873499 5.710377 4.477795 2.840711 5.886640 4.289854 2.933960 2.502726 3.577192 1.494701 2.498891 3.758336 3.755892 0.000000 8.240309 8.974158 8.657087 2.839197 8.796045 2.412414 5.709258 4.221633 6.465890 3.756694 2.495261 3.648165 1.493654 4.994135 0.000000 2.948858 4.313032 2.782747 5.001717 3.545598 4.510034 1.095690 2.146660 2.166329 2.709980 4.066321 3.341486 4.749533 2.612426 6.225400 0.000000 2.963264 4.377258 3.589255 5.702892 2.948327 3.954156 1.098290 2.123615 2.149890 3.356515 4.490981 2.622490 4.672795 3.919970 6.125859 1.727777 0.000000 2.389195 2.777130 2.827818 5.211404 3.649006 4.787433 2.174187 2.775435 1.095281 3.187448 4.353576 3.758617 4.987566 3.125124 6.375854 2.559501 3.067513 0.000000 2.384262 2.886654 3.606299 5.933758 3.017783 4.295321 2.166124 2.777582 1.096527 3.787077 4.794245 3.153364 4.952912 4.310605 6.320139 3.071870 2.494723 1.758856 0.000000 4.824469 5.812170 5.752234 5.171526 4.836096 2.055257 2.722671 2.160636 3.428426 3.379239 3.813258 1.085716 3.257087 4.657708 4.467488 3.683261 2.453157 4.089042 3.027144 0.000000 5.842860 6.536284 5.354758 2.404886 6.931389 4.818537 4.013964 3.423344 4.551138 2.167412 2.625006 4.542918 4.003212 1.094717 5.000835 3.692902 5.001635 3.947066 5.231925 5.524476 0.000000 4.148954 4.797307 3.721961 3.666212 5.337962 4.797747 2.808417 2.778848 2.985335 2.149201 3.266491 4.093202 4.423921 1.094000 5.709691 2.519755 3.885494 2.314176 3.795758 4.866809 1.747501 0.000000 4.948906 5.995487 4.332310 3.493066 5.819067 4.781243 3.013278 2.870244 3.918949 2.136986 3.161662 4.146351 4.344037 1.094983 5.589708 2.347444 3.838240 3.672164 4.777003 4.955360 1.760454 1.786053 0.000000 8.849313 9.689106 9.120056 2.842868 9.389315 3.137564 6.199252 4.731672 7.118760 4.117899 2.817442 4.289137 2.142610 5.210573 1.094748 6.566186 6.597939 7.031183 7.094976 5.135802 5.110476 6.068326 5.658253 0.000000 8.637151 9.369985 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1.3298 16.7448 -0.2574 -1106.3449 -919.0409 -197.1821 72.2493 1.5964 10.9683 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 0 217.0743609999999 AuxInfo=1/0/N:14,15,7,9,12,10,13,8,11,6,4,2,3,5,1/E:(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.4/rA:29P4OOOO1N2CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s7;s1s7;s8;s4s10;s6s8;s6s11;s10;s13;s7;s7;s9;s9;s12;s14;s14;s14;s15;s15;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.736854 0.000000 1.739867 2.769448 0.000000 7.311736 7.994291 7.148484 0.000000 1.595631 2.795789 2.790394 8.449983 0.000000 6.318274 7.184648 6.957088 3.717615 6.925778 0.000000 2.833846 4.178716 3.228894 4.985518 3.561983 3.822015 0.000000 4.197924 5.274874 4.560962 3.699931 5.000417 2.455892 1.520511 0.000000 1.852554 2.760890 2.744223 5.633903 3.010814 4.569054 1.551293 2.524136 0.000000 5.020674 5.930829 5.001689 2.413495 6.062346 2.865939 2.572663 1.424665 3.368345 0.000000 6.327666 7.118542 6.403390 1.408307 7.339963 2.428592 3.840854 2.421837 4.575509 1.418895 0.000000 5.034978 6.036067 5.722643 4.150165 5.582349 1.362479 2.540478 1.416690 3.367720 2.442802 2.741897 0.000000 6.868283 7.657764 7.244065 2.471535 7.695437 1.364572 4.319153 2.801123 5.056245 2.478071 1.424425 2.338828 0.000000 4.960512 5.810893 4.443802 2.829157 6.172010 4.380850 3.046932 2.582636 3.650067 1.515591 2.546018 3.858591 3.863475 0.000000 8.347931 9.046578 8.731011 2.947419 9.175840 2.466553 5.834133 4.316980 6.517675 3.870320 2.562310 3.717921 1.516023 5.107006 0.000000 2.978441 4.427930 2.747074 5.066172 3.756580 4.584432 1.104089 2.174503 2.179540 2.746214 4.127244 3.401529 4.865417 2.696756 6.364907 0.000000 3.028900 4.532756 3.672633 5.797509 3.226813 4.015647 1.105924 2.161933 2.180809 3.430255 4.557210 2.666751 4.779143 4.049074 6.257848 1.779221 0.000000 2.406912 2.809275 2.846801 5.190485 3.849679 4.808035 2.212671 2.787461 1.102922 3.168257 4.335399 3.795754 5.021423 3.178051 6.420968 2.568118 3.111589 0.000000 2.413294 2.940733 3.701106 5.960959 3.264725 4.325657 2.206490 2.812071 1.103078 3.818164 4.801484 3.198953 4.998918 4.410526 6.380273 3.104737 2.526730 1.784072 0.000000 4.907789 5.951396 5.841106 5.246448 5.165779 2.087152 2.746366 2.184041 3.462248 3.443015 3.838270 1.096920 3.310719 4.759611 4.553617 3.720119 2.456034 4.142649 3.089734 0.000000 5.901021 6.569673 5.314821 2.351122 7.193420 4.862434 4.111069 3.473049 4.578530 2.164119 2.641277 4.602013 4.060568 1.100280 5.061125 3.791822 5.122052 3.943960 5.270261 5.590255 0.000000 4.151132 4.851886 3.564527 3.733573 5.501941 4.924945 2.848621 2.843712 3.031496 2.184857 3.367196 4.204285 4.585544 1.104146 5.891769 2.465701 3.928804 2.381346 3.896598 4.969076 1.791412 0.000000 5.180560 6.256654 4.431335 3.426974 6.230427 4.878221 3.223472 2.996455 4.113730 2.170749 3.182660 4.278219 4.434328 1.107314 5.670088 2.562449 4.071724 3.835609 4.982489 5.097458 1.781333 1.776601 0.000000 9.000640 9.810370 9.225896 2.974736 9.812122 3.207462 6.358870 4.853930 7.208379 4.257568 2.916673 4.380067 2.191779 5.344077 1.108917 6.746979 6.770338 7.109701 7.190601 5.237196 5.207628 6.260496 5.745768 0.000000 8.714617 9.415265 9.272974 4.021399 9.405590 2.501786 6.237462 4.767310 6.903063 4.613070 3.446958 3.862737 2.135041 5.970427 1.100490 6.889238 6.503237 6.934989 6.616922 4.481790 6.039392 6.697087 6.512863 1.784548 0.000000 8.672235 9.181008 9.045467 2.966236 9.630413 3.218753 6.347143 4.852822 6.822413 4.250209 2.909899 4.388271 2.192722 5.341184 1.109071 6.877485 6.892339 6.569172 6.657624 5.253104 5.122439 6.047184 6.047313 1.796039 1.784930 0.000000 2.324762 0.991214 3.317203 8.981606 2.885853 8.043263 5.001000 6.170400 3.646508 6.890044 8.086361 6.869008 8.584764 6.764777 9.973784 5.228344 5.215701 3.792863 3.736321 6.681106 7.534676 5.798595 7.156673 10.750868 10.299529 10.119792 0.000000 2.329978 3.285124 0.990736 8.018033 2.898090 7.810623 4.014048 5.409231 3.643841 5.875805 7.289873 6.544053 8.131768 5.260415 9.627861 3.445941 4.286056 3.829669 4.544768 6.589847 6.121489 4.423953 5.103363 10.084329 10.159835 9.980941 3.580906 0.000000 8.165552 8.807459 8.092881 0.989410 9.270485 3.873769 5.788907 4.404646 6.430455 3.250891 1.984591 4.591736 2.515780 3.815042 2.434992 5.956062 6.532141 6.013902 6.644657 5.663548 3.309805 4.702413 4.384663 2.323947 3.534088 2.303532 9.793202 8.973829 0.000000 1.2071580 0.2203880 0.2017310 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6648 LenP2D= 21543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.72289942040 -1046.68147047930 0.041428941107 -1047.03757664605 -0.356106166755 -1045.73881966185 1.298756984197 -1047.15820297051 -1.419383308659 -1047.26076111163 -0.102558141117 -1047.26156698852 -0.000805876892 -1047.26201041321 -0.000443424686 -1047.26205064988 -0.000040236670 -1047.26205412110 -0.000003471226 -1047.26213666829 -0.000082547182 -1047.26213611852 0.000000549769 -1047.26213702436 -0.000000905846 -1047.26213708012 -0.000000055757 -1047.26213709255 -0.000000012427 -1047.26213709429 -0.000000001739 -1047.26213709439 -0.000000000104 -1047.26213709440 -0.000000000013 -1047.26213709439 0.000000000017 -1047.26213709 19 1.044607862538e+03 -4.742346447883e+03 1.511037527920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57044643e-01 -1.55788168e+00 4.41122105e-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 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.071524726 -0.004797147 0.024681424 -0.029092197 -0.007404545 0.064238786 -0.005728156 -0.065525077 -0.029857762 -0.001400541 -0.034210709 0.000167134 -0.047018599 0.084090866 -0.065108845 -0.002062710 0.004747569 -0.000165427 -0.012977070 0.003305419 -0.013952113 -0.007272493 0.003397194 -0.001511288 0.012677809 -0.006851788 0.011868330 -0.007207523 -0.030673464 0.001416559 -0.012060519 0.013861814 -0.003066321 0.002969698 0.023430490 0.000597097 0.021271133 0.028386318 0.004261803 0.002023756 -0.010969709 0.002551075 0.006440888 0.002672026 0.001324510 -0.000562955 -0.007406959 -0.000657193 -0.001041843 0.006667363 -0.001430840 0.000962107 -0.004215390 0.003669325 -0.001600110 0.004395065 0.002091985 -0.006096982 0.005292360 -0.002103340 0.005936874 -0.001047827 0.000425642 -0.008318574 -0.000509342 0.000131584 -0.005309155 -0.002799898 -0.005621453 0.008704901 -0.004198609 -0.004444583 -0.002079836 0.002701719 -0.000502125 0.006013434 -0.004051397 0.007805879 -0.004050533 0.002770360 0.005046180 -0.001093867 -0.003935289 -0.005456737 0.016448337 0.002878587 0.003600714 0.084090866 0.020311403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1047.30462043296 -1047.30466649141 -0.000046058444 -1047.30466605628 0.000000435130 -1047.30477196613 -0.000105909855 -1047.30477102900 0.000000937128 -1047.30477230935 -0.000001280350 -1047.30477237135 -0.000000061992 -1047.30477239802 -0.000000026673 -1047.30477239814 -0.000000000126 -1047.30477239826 -0.000000000111 -1047.30477239827 -0.000000000010 -1047.30477240 11 1.042969568045e+03 -4.681791237197e+03 1.481804422971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74229 1.22726 0.95442 1.02688 1.05720 0.25142 1.83367 1.82797 1.82754 0.16412 0.16622 0.16633 0.61053 0.53129 0.52606 0.37078 0.22354 0.25052 1.13239 0.85949 0.93811 0.95643 1.06853 1.28586 1.07640 0.34743 0.55785 0.44940 1.13238 0.85951 0.93633 0.95780 1.13925 1.09497 1.19798 0.43291 0.45336 0.47471 1.13230 0.85945 0.94750 0.89651 1.03285 1.13023 1.29338 0.24607 0.38573 0.50943 1.13273 0.85904 0.96628 1.00228 1.13546 1.05974 1.11348 0.47557 0.42404 0.45530 1.15978 0.83030 0.89051 0.74227 0.96790 1.11476 0.83681 -0.02911 0.23051 0.26396 1.17422 0.81417 0.71540 0.74715 0.85707 0.95951 0.86795 0.08559 0.18325 0.11833 1.17438 0.81387 0.75070 0.43089 0.88953 0.91603 0.78165 -0.20253 -0.18763 0.18887 1.17424 0.81419 0.71349 0.78414 0.82567 0.96112 0.91062 0.12516 0.33904 0.14524 1.17438 0.81388 0.75344 0.41539 0.89521 0.91399 0.77520 -0.06800 -0.07077 0.20925 1.17442 0.81382 0.76467 0.39107 0.89512 0.81732 0.82803 0.03164 0.02446 0.20091 1.17436 0.81406 0.75815 0.54379 0.86729 0.94705 0.78651 0.23210 0.20749 0.23983 1.17435 0.81404 0.75719 0.35962 0.89471 0.87323 0.80606 -0.03011 0.11993 0.22422 1.17416 0.81430 0.72013 0.73954 0.93526 0.88010 0.92631 0.22666 0.17470 0.23264 1.17419 0.81431 0.72176 0.73224 0.87438 0.94803 0.91290 0.14611 0.30627 0.18874 0.51051 0.23309 0.51025 0.24589 0.50350 0.19755 0.50453 0.19120 0.51727 0.22632 0.50685 0.21916 0.50958 0.25558 0.50587 0.25236 0.50629 0.26354 0.50449 0.21451 0.50637 0.26630 0.47025 0.13924 0.47097 0.13833 0.48173 0.14291 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 P O O O O N C C C C C C C C C H H H H H H H H H H H H H H 1.241943 -0.671879 -0.679178 -0.433451 -0.623925 -0.007693 -0.522641 0.444250 -0.792906 0.188016 0.058533 -0.570633 0.006757 -0.823812 -0.818926 0.256394 0.243862 0.298944 0.304271 0.256409 0.273990 0.234842 0.241771 0.230169 0.280996 0.227333 0.390510 0.390694 0.375360 0.00000 4.12608499e-01 -1.00755156e+00 2.71014511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0487 -2.5609 0.6889 2.8518 -78.5765 -105.5044 -97.9135 3.8279 -0.6778 5.0192 15.4216 -11.5063 -3.9154 3.8279 -0.6778 5.0192 103.8079 1.9072 -13.9864 23.9956 -69.7254 46.5603 25.7920 -0.3469 -4.4343 -27.4154 -4400.9239 -950.4464 -367.8259 208.8386 -142.4501 -14.4306 -1.4691 33.8805 4.8711 -1158.2841 -920.3974 -207.2699 118.2446 14.3625 -2.9450 0 -1047.3047724 9.026E-9 2.315E-5 11.4656066,-8.5546326,-2.9109739,2.8459394,-0.5039502,3.7316443 C01 [X(C9H14N1O4P1)] 0.4126085 -1.0075516 0.2710145 @ -0.000055177 -0.000029761 0.000035478 -0.000003534 -0.000004767 -0.000106894 0.000017153 0.000092985 -0.000001260 0.000000967 0.000001871 0.000000354 -0.000027686 -0.000014898 -0.000006695 0.000016060 -0.000038805 0.000003493 -0.000038383 0.000010384 -0.000010923 0.000035150 0.000023344 0.000008945 0.000059456 -0.000008018 0.000008260 -0.000019282 -0.000019900 -0.000006292 -0.000006288 -0.000023667 0.000000951 -0.000010099 0.000000461 -0.000006312 -0.000003877 0.000063406 0.000009540 0.000005845 -0.000007978 0.000007814 0.000004118 -0.000010967 -0.000001033 0.000003282 -0.000001053 0.000005426 0.000007159 0.000000181 0.000005867 -0.000017867 -0.000013305 -0.000008974 0.000001057 -0.000008274 0.000010693 -0.000002468 -0.000001616 -0.000000052 0.000001512 0.000005468 -0.000001659 -0.000006343 0.000001891 -0.000003689 -0.000004982 0.000001758 -0.000002955 0.000003457 -0.000003152 -0.000000835 0.000000215 -0.000000823 0.000000430 0.000000495 -0.000004677 0.000000508 0.000028842 0.000020547 0.000027115 0.000003459 -0.000027733 0.000033499 0.000007757 -0.000002901 -0.000000802 217.0743609999999 AuxInfo=1/0/N:14,15,7,9,12,10,13,8,11,6,4,2,3,5,1/E:(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.4/rA:29P4OOOO1N2CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s7;s1s7;s8;s4s10;s6s8;s6s11;s10;s13;s7;s7;s9;s9;s12;s14;s14;s14;s15;s15;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000097593 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.0743609999999 0 1 AuxInfo=1/0/N:14,15,7,9,12,10,13,8,11,6,4,2,3,5,1/E:(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.4/rA:29P4OOOO1N2CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s7;s1s7;s8;s4s10;s6s8;s6s11;s10;s13;s7;s7;s9;s9;s12;s14;s14;s14;s15;s15;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28533.inp" -scrdir="/scratch/" chk=000097593-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 000097593 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000106 0.000029 0.079552 0.019581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.967425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.7124652080 186 428 186 61 61 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 29 29 29 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 0 217.0743609999999 AuxInfo=1/0/N:14,15,7,9,12,10,13,8,11,6,4,2,3,5,1/E:(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.4/rA:29P4OOOO1N2CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s7;s1s7;s8;s4s10;s6s8;s6s11;s10;s13;s7;s7;s9;s9;s12;s14;s14;s14;s15;s15;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.736854 0.000000 1.739867 2.769449 0.000000 7.311736 7.994291 7.148484 0.000000 1.595631 2.795789 2.790394 8.449983 0.000000 6.318275 7.184648 6.957088 3.717614 6.925779 0.000000 2.833846 4.178716 3.228894 4.985518 3.561983 3.822015 0.000000 4.197924 5.274875 4.560962 3.699931 5.000417 2.455892 1.520511 0.000000 1.852554 2.760890 2.744223 5.633904 3.010814 4.569054 1.551293 2.524136 0.000000 5.020675 5.930830 5.001690 2.413495 6.062347 2.865938 2.572663 1.424666 3.368345 0.000000 6.327667 7.118543 6.403391 1.408307 7.339963 2.428591 3.840854 2.421838 4.575510 1.418895 0.000000 5.034979 6.036067 5.722644 4.150165 5.582350 1.362478 2.540479 1.416691 3.367721 2.442802 2.741897 0.000000 6.868283 7.657764 7.244065 2.471535 7.695437 1.364571 4.319153 2.801124 5.056245 2.478070 1.424424 2.338827 0.000000 4.960512 5.810893 4.443802 2.829157 6.172009 4.380850 3.046932 2.582636 3.650067 1.515592 2.546019 3.858591 3.863476 0.000000 8.347931 9.046578 8.731012 2.947419 9.175841 2.466553 5.834133 4.316980 6.517675 3.870319 2.562310 3.717921 1.516023 5.107006 0.000000 2.978442 4.427930 2.747074 5.066171 3.756580 4.584431 1.104089 2.174502 2.179539 2.746214 4.127244 3.401529 4.865416 2.696755 6.364906 0.000000 3.028901 4.532756 3.672633 5.797509 3.226813 4.015647 1.105925 2.161932 2.180808 3.430256 4.557211 2.666751 4.779143 4.049074 6.257848 1.779221 0.000000 2.406912 2.809275 2.846801 5.190485 3.849679 4.808035 2.212671 2.787461 1.102923 3.168257 4.335400 3.795755 5.021423 3.178051 6.420968 2.568117 3.111588 0.000000 2.413294 2.940733 3.701106 5.960959 3.264725 4.325657 2.206490 2.812070 1.103078 3.818163 4.801484 3.198953 4.998917 4.410525 6.380273 3.104736 2.526729 1.784072 0.000000 4.907789 5.951396 5.841107 5.246448 5.165780 2.087152 2.746367 2.184041 3.462249 3.443016 3.838270 1.096920 3.310719 4.759612 4.553618 3.720119 2.456034 4.142649 3.089734 0.000000 5.901021 6.569673 5.314821 2.351122 7.193420 4.862434 4.111069 3.473048 4.578530 2.164119 2.641278 4.602013 4.060568 1.100280 5.061125 3.791822 5.122052 3.943960 5.270260 5.590255 0.000000 4.151132 4.851887 3.564527 3.733573 5.501941 4.924945 2.848621 2.843712 3.031496 2.184857 3.367197 4.204285 4.585544 1.104146 5.891768 2.465701 3.928804 2.381346 3.896598 4.969076 1.791412 0.000000 5.180560 6.256655 4.431335 3.426974 6.230427 4.878222 3.223472 2.996455 4.113730 2.170750 3.182661 4.278220 4.434329 1.107314 5.670088 2.562449 4.071725 3.835609 4.982489 5.097459 1.781333 1.776601 0.000000 9.000640 9.810370 9.225896 2.974736 9.812122 3.207462 6.358870 4.853930 7.208379 4.257567 2.916672 4.380067 2.191779 5.344077 1.108917 6.746978 6.770338 7.109700 7.190601 5.237196 5.207627 6.260496 5.745768 0.000000 8.714617 9.415264 9.272974 4.021398 9.405590 2.501785 6.237462 4.767311 6.903063 4.613069 3.446957 3.862736 2.135041 5.970427 1.100489 6.889238 6.503237 6.934989 6.616922 4.481790 6.039391 6.697087 6.512864 1.784548 0.000000 8.672234 9.181007 9.045467 2.966235 9.630413 3.218753 6.347143 4.852822 6.822412 4.250207 2.909898 4.388271 2.192722 5.341184 1.109070 6.877484 6.892339 6.569172 6.657624 5.253104 5.122439 6.047184 6.047312 1.796038 1.784929 0.000000 2.324762 0.991214 3.317204 8.981607 2.885853 8.043263 5.001000 6.170400 3.646508 6.890045 8.086362 6.869008 8.584764 6.764777 9.973785 5.228344 5.215701 3.792864 3.736322 6.681106 7.534676 5.798595 7.156674 10.750869 10.299529 10.119792 0.000000 2.329977 3.285124 0.990735 8.018034 2.898089 7.810623 4.014048 5.409231 3.643841 5.875806 7.289873 6.544053 8.131768 5.260415 9.627861 3.445942 4.286057 3.829669 4.544768 6.589848 6.121489 4.423953 5.103363 10.084329 10.159835 9.980941 3.580907 0.000000 8.165552 8.807459 8.092882 0.989410 9.270485 3.873769 5.788907 4.404646 6.430455 3.250890 1.984591 4.591736 2.515780 3.815043 2.434992 5.956061 6.532141 6.013902 6.644656 5.663548 3.309805 4.702413 4.384663 2.323947 3.534087 2.303532 9.793202 8.973829 0.000000 C9H14NO4P 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 0 217.0743609999999 AuxInfo=1/0/N:14,15,7,9,12,10,13,8,11,6,4,2,3,5,1/E:(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.4/rA:29P4OOOO1N2CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s7;s1s7;s8;s4s10;s6s8;s6s11;s10;s13;s7;s7;s9;s9;s12;s14;s14;s14;s15;s15;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2071581 0.2203880 0.2017310 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= 7503 NPrTT= 37484 LenC2= 6648 LenP2D= 21543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.77215023024 -1046.58821794184 0.183932288396 -1046.89029684695 -0.302078905109 -1046.03873895013 0.851557896822 -1047.27557938601 -1.236840435878 -1047.29972055344 -0.024141167434 -1047.30421754336 -0.004496989922 -1047.30458575098 -0.000368207620 -1047.30464948079 -0.000063729812 -1047.30466195856 -0.000012477770 -1047.30476062502 -0.000098666452 -1047.30475867126 0.000001953761 -1047.30476114957 -0.000002478313 -1047.30476110517 0.000000044401 -1047.30476118284 -0.000000077674 -1047.30476118803 -0.000000005191 -1047.30476118820 -0.000000000169 -1047.30476118823 -0.000000000026 -1047.30476118821 0.000000000015 -1047.30476119 19 1.042969608606e+03 -4.681791272076e+03 1.481804437074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510289. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.47D-15 1.11D-09 XBig12= 2.83D+02 9.35D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.47D-15 1.11D-09 XBig12= 1.04D+02 1.72D+00. 87 vectors produced by pass 2 Test12= 8.47D-15 1.11D-09 XBig12= 1.86D-01 3.97D-02. 87 vectors produced by pass 3 Test12= 8.47D-15 1.11D-09 XBig12= 6.94D-05 6.71D-04. 62 vectors produced by pass 4 Test12= 8.47D-15 1.11D-09 XBig12= 7.00D-09 7.47D-06. 8 vectors produced by pass 5 Test12= 8.47D-15 1.11D-09 XBig12= 1.12D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 8.47D-15 1.11D-09 XBig12= 4.28D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.989 -1.695 136.559 -12.909 2.086 95.985 301.539 -18.445 291.264 -37.809 18.698 174.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1462.200S 2017-06-27T12:47:32.000+02:00 -76.50025 -18.80381 -18.79767 -18.79741 -18.74773 -13.99762 -9.97446 -9.94811 -9.93738 -9.93233 -9.92884 -9.92631 -9.92388 -9.90539 -9.89665 -6.47131 -4.68853 -4.68804 -4.68523 -0.98192 -0.97307 -0.93788 -0.87892 -0.86578 -0.76679 -0.72939 -0.70859 -0.66262 -0.64203 -0.61020 -0.57100 -0.55569 -0.53873 -0.50282 -0.49098 -0.46689 -0.43502 -0.43032 -0.41766 -0.40535 -0.39852 -0.38178 -0.37297 -0.36981 -0.36213 -0.35668 -0.34833 -0.34320 -0.34210 -0.33066 -0.32832 -0.32372 -0.31327 -0.31166 -0.29718 -0.28124 -0.24466 -0.24128 -0.23542 -0.20811 -0.20361 -0.05869 -0.04532 -0.03483 0.00293 0.01980 0.02300 0.05813 0.06947 0.07156 0.07946 0.08336 0.09867 0.10168 0.10930 0.12353 0.13553 0.14024 0.14955 0.15018 0.16490 0.17121 0.17379 0.18010 0.19073 0.19640 0.20113 0.21983 0.24004 0.25025 0.25718 0.26255 0.26926 0.28227 0.30072 0.30767 0.31144 0.32761 0.33676 0.34635 0.34818 0.36396 0.37459 0.38481 0.39477 0.39776 0.40345 0.41681 0.42025 0.43548 0.44852 0.45855 0.46525 0.47063 0.47879 0.49648 0.52440 0.53332 0.56248 0.57103 0.59641 0.60446 0.61820 0.62011 0.62454 0.65520 0.69535 0.70480 0.71989 0.73157 0.74668 0.75293 0.77243 0.77942 0.78371 0.79856 0.82721 0.84841 0.85942 0.87686 0.89234 0.91677 0.92331 0.94390 0.96798 0.99469 1.00660 1.03919 1.05026 1.05770 1.07490 1.08132 1.12099 1.13441 1.14408 1.17981 1.21461 1.23927 1.24888 1.28459 1.30879 1.38085 1.41568 1.45888 1.48340 1.67935 1.71005 4.61749 4.64349 4.69165 6.18565 22.33723 22.54725 22.56333 22.59364 22.61932 22.64575 22.65095 22.66682 22.76321 31.53483 41.38737 41.44877 41.50967 41.51315 166.54104 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 P O O O O N C C C C C C C C C H H H H H H H H H H H H H H 1.241891 -0.671877 -0.679162 -0.433468 -0.623901 -0.007651 -0.522635 0.444321 -0.792915 0.188006 0.058604 -0.570646 0.006656 -0.823810 -0.818931 0.256380 0.243855 0.298935 0.304278 0.256407 0.273985 0.234834 0.241767 0.230173 0.281000 0.227334 0.390515 0.390694 0.375359 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 P O O O O N C C C C C C C C C 1.241891 -0.281362 -0.288468 -0.058108 -0.623901 -0.007651 -0.022400 0.444321 -0.189702 0.188006 0.058604 -0.314239 0.006656 -0.073224 -0.080423 0.00000 -4.13398827e-01 9.96443467e-01 3.08349194e-01 1.93989131e+02 -1.69470118e+00 1.36558810e+02 -1.29093700e+01 2.08599171e+00 9.59848648e+01 -0.0020 -0.0016 -0.0013 4.5301 6.4255 14.3777 22.8691 30.5917 47.5731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6037 30.5309 47.4920 60.1475 85.6576 110.5260 124.3140 143.6112 150.2562 168.0483 221.3045 270.1807 284.0129 287.2503 293.4383 312.9661 321.9835 327.9288 338.5504 358.3832 377.6648 389.5600 494.8112 507.1752 516.8581 549.0385 600.4168 629.7838 657.7763 718.8827 733.1517 750.1904 773.6804 791.1777 871.1115 907.7255 924.9700 973.3588 983.8095 989.7640 1018.3723 1022.6020 1037.8515 1042.2316 1073.0125 1096.4641 1153.9324 1191.2940 1218.2499 1255.5262 1268.2268 1282.6599 1298.6423 1343.9449 1345.8119 1385.2641 1395.4123 1406.5976 1423.9397 1451.8631 1459.7914 1477.6485 1478.5086 1481.8549 1493.0139 1555.0678 1596.8692 2956.6726 2984.2051 3010.7501 3028.1367 3039.7544 3061.2925 3069.3225 3111.3424 3113.4304 3118.0516 3118.4920 3582.7195 3590.5974 3597.2997 6.5331 5.3022 3.8733 1.0837 3.8940 5.3847 3.1161 2.6162 1.2366 1.9008 3.9433 3.0046 2.6061 2.7937 3.4783 2.7077 3.0470 1.2573 3.2653 2.4166 1.9910 3.3184 6.3097 5.3363 2.8968 5.0330 5.1579 6.4858 5.8559 7.7694 5.0214 4.1116 1.4731 2.9374 3.3538 1.5301 1.9202 1.9601 1.2744 1.6170 1.7531 2.5287 1.7262 1.5298 2.1800 2.8612 1.2846 2.1214 2.4180 3.8729 1.2426 1.3925 1.4973 3.2152 1.4475 1.6965 1.5973 1.7259 1.0793 1.4433 1.1238 1.0778 1.4269 1.2179 1.0813 6.2882 6.4659 1.0402 1.0415 1.0609 1.0980 1.0587 1.0944 1.1010 1.1044 1.0942 1.0945 1.0946 1.0654 1.0660 1.0662 0.0020 0.0029 0.0051 0.0023 0.0168 0.0388 0.0284 0.0318 0.0164 0.0316 0.1138 0.1292 0.1239 0.1358 0.1765 0.1563 0.1861 0.0797 0.2205 0.1829 0.1673 0.2967 0.9102 0.8087 0.4560 0.8939 1.0955 1.5156 1.4928 2.3657 1.5902 1.3633 0.5195 1.0833 1.4995 0.7428 0.9679 1.0941 0.7267 0.9333 1.0712 1.5580 1.0955 0.9791 1.4788 2.0267 1.0078 1.7738 2.1143 3.5970 1.1775 1.3498 1.4878 3.4216 1.5447 1.9181 1.8325 2.0119 1.2893 1.7925 1.4109 1.3866 1.8378 1.5758 1.4201 8.9593 9.7144 5.3578 5.4647 5.6657 5.9319 5.7635 6.0425 6.1111 6.2993 6.2491 6.2698 6.2720 8.0572 8.0976 8.1294 0.1225 0.0398 0.1811 0.2546 0.3656 4.6914 0.1612 7.2749 4.1050 3.0333 1.7421 12.0947 2.5532 9.3417 18.8379 14.4450 22.5369 170.1502 104.7524 123.7505 39.1467 19.8831 7.0011 3.9913 9.4091 2.0165 6.3092 22.9204 71.1752 224.6685 57.0427 11.4765 16.5589 54.0602 21.9141 13.4254 8.2666 2.0675 37.9882 2.9824 17.2639 10.4837 12.0068 1.7618 176.2298 9.6200 107.1415 132.4598 8.0148 0.5920 19.4079 1.6010 2.5352 3.3680 0.8393 65.1636 30.8851 36.2350 7.2899 9.3687 29.8619 14.3947 25.9361 17.7822 3.6874 12.8268 9.6985 30.5881 15.4835 11.4281 22.7702 4.4421 16.5629 4.8376 1.6023 3.8540 2.3228 22.0312 44.4450 55.0534 44.2090 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 0.00 0.00 -0.20 0.01 -0.13 0.15 0.26 0.06 0.05 -0.12 0.04 0.24 -0.20 -0.03 -0.01 0.12 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