Gaussian 09 GINC-KIMIK2101 CBGUSER 000005245 EM64L-G09RevD.01 14-Apr-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 272.0249219999999 0 1 AuxInfo=1/0/N:16,14,17,12,15,13,11,10,3,4,5,8,6,7,9,1,2/E:(10,11,13,14)(12,15)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,12.1,15.1,16.4,17.4/rA:28P4P4OOOOOO1O1N2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;;s1s2s3;s11;s12;s13;s10s13;s14;s10s16;s12;s12;s3;s14;s15;s4;s5;s6;s7;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16936.inp" -scrdir="/scratch/" chk=000005245.chk nprocshared=8 mem=21GB #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 000005245 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 31 31 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 4 5 6 7 10 10 11 12 12 12 13 13 14 14 15 16 16 17 4 5 8 11 6 7 9 11 11 20 23 24 25 26 15 17 12 13 18 19 14 15 16 21 22 17 27 28 1.6163 1.6162 1.5 1.8255 1.6163 1.6159 1.5001 1.8497 1.4282 0.9719 0.9808 0.9808 0.9809 0.9808 1.3519 1.3519 1.5502 1.5083 1.0976 1.0983 1.3798 1.375 1.3905 1.0859 1.0851 1.3856 1.084 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 6 6 7 7 9 11 1 1 2 2 15 1 1 1 2 2 3 11 11 11 13 13 18 12 12 14 13 13 16 10 10 13 14 14 17 10 10 16 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 8 11 8 11 11 7 9 11 9 11 11 20 23 24 25 26 17 2 3 12 3 12 12 13 18 19 18 19 19 14 15 15 16 21 21 13 22 22 17 27 27 16 28 28 103.0234 115.2758 103.2926 114.4018 103.7704 115.4659 103.3758 115.2467 102.9175 115.0056 104.0367 114.688 108.0906 118.9506 118.9573 118.9507 118.9689 116.3742 120.9046 103.6479 113.5414 100.9032 107.1711 109.4419 116.8168 108.7499 109.2146 108.6538 107.5944 105.1937 120.2814 120.3284 119.3901 118.9989 121.3649 119.6362 123.2956 114.6855 122.0173 117.9059 121.0171 121.077 124.0352 115.1841 120.7807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 11 4 8 11 4 4 4 5 5 5 8 8 8 7 9 11 6 9 11 6 6 6 7 7 7 9 9 9 20 20 20 17 17 15 15 1 1 1 2 2 2 3 3 3 11 11 18 18 19 19 12 12 15 15 12 12 14 14 13 13 21 21 14 14 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 24 24 24 2 3 12 2 3 12 2 3 12 25 25 25 26 26 26 1 3 12 1 3 12 1 3 12 1 2 12 13 22 16 28 13 18 19 13 18 19 13 18 19 14 15 14 15 14 15 16 21 16 21 10 22 10 22 17 27 17 27 10 28 10 28 -74.5033 50.8172 177.6972 74.5633 -51.3223 -177.9993 62.744 174.5954 -66.7582 -44.4919 67.3596 -173.994 -170.4964 -58.645 60.0015 74.6031 -51.7322 -177.3187 -74.6963 51.7923 178.0681 -66.2946 -179.583 65.9414 41.2824 -72.006 173.5184 167.7579 54.4694 -60.0062 51.549 177.3536 -69.8891 0.0054 179.5586 0.0005 179.9841 -55.2678 68.1043 -177.6025 168.5954 -68.0326 46.2606 59.9919 -176.636 -62.3428 -89.9302 89.9997 146.6484 -33.4217 33.2426 -146.8275 179.9422 0.0312 0.0117 -179.8993 -179.9421 0.5366 -0.0116 -179.5329 -0.0062 -179.9754 179.9064 -0.0629 0.0001 -179.9827 179.9693 -0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7870 LenP2D= 24953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.29D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00229 0.00306 0.00471 0.00767 0.00842 0.01454 0.01695 0.02231 0.02267 0.02285 0.02307 0.02322 0.02378 0.02476 0.02633 0.03009 0.04482 0.05381 0.05648 0.05972 0.07210 0.07392 0.08240 0.08489 0.09404 0.10619 0.11938 0.12592 0.13323 0.14414 0.15163 0.15295 0.15572 0.16001 0.16002 0.16021 0.16185 0.17316 0.18256 0.20201 0.20954 0.21450 0.21798 0.22047 0.22178 0.23142 0.23243 0.23478 0.25115 0.26662 0.28498 0.29434 0.33120 0.33927 0.34275 0.35370 0.35426 0.35456 0.35526 0.36387 0.41845 0.44278 0.45750 0.46421 0.47733 0.48263 0.49599 0.50313 0.50989 0.51267 0.51492 0.53469 0.54016 0.54778 0.62507 0.66481 0.75519 RFO step: Lambda=-1.70063445D-07. 1 2 0.00116546 0.00000078 0.00000048 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 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 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 3.23121 3.19525 3.04236 3.75055 3.25163 3.34670 3.00032 3.63518 2.71279 1.92788 1.87676 1.92319 1.87201 1.86954 2.58135 2.58247 2.92743 2.87301 2.08659 2.09470 2.68273 2.68410 2.66776 2.06683 2.07406 2.67207 2.06805 2.07061 1.70277 2.03440 1.93568 2.07957 1.95163 1.76716 1.78361 2.03611 1.73172 1.94420 1.76620 2.15001 1.88630 1.98931 1.94566 2.03365 2.00632 2.04546 1.95824 1.81294 1.97722 1.83533 1.90308 1.97156 1.98532 1.89763 1.86692 1.92678 1.90714 1.87615 2.13577 2.09753 2.04914 2.07976 2.09098 2.11244 2.16755 2.01804 2.09754 2.07702 2.11049 2.09567 2.14709 2.02219 2.11388 -2.65660 -0.42249 1.58669 -2.65742 1.42322 -0.63003 1.97825 -2.33170 -0.18596 0.09786 2.07110 -2.06635 -2.13485 -0.16161 1.98413 1.47959 -0.64522 -2.99422 -2.27796 -0.09126 2.22298 -1.27703 3.04680 0.92793 0.54672 -1.41264 2.75167 2.72865 0.76929 -1.34958 0.09324 2.15346 -2.05621 -0.01092 3.12042 -0.01105 3.13719 -1.06128 1.09332 3.11449 3.02790 -1.10069 0.92048 0.99413 -3.13446 -1.11328 -1.12557 2.05838 3.01897 -0.08026 0.95913 -2.14010 -3.12112 0.02496 -0.02077 3.12531 3.12810 -0.00280 0.02681 -3.10409 0.00111 -3.13871 3.13816 -0.00166 0.01583 -3.13275 -3.12751 0.00710 0.00010 -0.00006 0.00006 -0.00001 0.00005 -0.00010 0.00008 0.00003 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00004 -0.00007 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00030 -0.00004 -0.00004 0.00010 0.00029 -0.00060 0.00012 0.00020 0.00002 -0.00010 0.00004 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00006 0.00002 -0.00003 -0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00047 -0.00027 0.00044 0.00048 -0.00025 0.00009 -0.00008 0.00007 -0.00007 -0.00009 0.00012 0.00004 0.00001 -0.00032 0.00007 -0.00024 0.00021 0.00000 0.00013 0.00022 -0.00010 -0.00026 -0.00005 0.00007 0.00007 -0.00012 0.00010 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00240 -0.00230 -0.00204 0.00044 0.00089 0.00062 -0.00053 -0.00066 -0.00049 -0.00007 -0.00020 -0.00003 -0.00058 -0.00071 -0.00053 0.00009 0.00023 0.00018 0.00052 0.00050 0.00058 -0.00019 -0.00036 -0.00027 -0.00027 -0.00044 -0.00034 -0.00025 -0.00042 -0.00033 0.00049 0.00062 0.00043 -0.00003 0.00005 0.00001 0.00003 0.00003 -0.00005 -0.00005 -0.00002 -0.00010 -0.00011 0.00029 0.00022 0.00021 -0.00043 -0.00034 -0.00031 -0.00021 -0.00028 -0.00018 -0.00007 -0.00001 -0.00016 -0.00010 0.00002 -0.00006 0.00011 0.00003 0.00014 0.00016 0.00008 0.00010 -0.00006 -0.00008 -0.00008 -0.00010 0.00017 -0.00013 0.00005 -0.00011 0.00000 0.00005 0.00007 0.00020 -0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00011 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00011 -0.00009 0.00000 0.00010 -0.00011 -0.00002 0.00006 0.00005 0.00012 -0.00013 0.00016 -0.00020 0.00007 -0.00020 0.00020 -0.00001 -0.00020 0.00002 0.00000 -0.00001 0.00011 0.00013 -0.00009 -0.00014 -0.00012 0.00002 -0.00001 0.00003 0.00008 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00006 -0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00037 0.00053 0.00044 -0.00043 -0.00046 -0.00041 0.00045 0.00060 0.00049 0.00038 0.00053 0.00042 0.00033 0.00048 0.00037 -0.00046 -0.00036 -0.00024 0.00089 0.00092 0.00070 -0.00066 -0.00073 -0.00059 -0.00053 -0.00060 -0.00046 -0.00070 -0.00077 -0.00064 -0.00069 -0.00064 -0.00073 -0.00020 0.00037 -0.00013 0.00011 -0.00062 -0.00065 -0.00064 -0.00062 -0.00066 -0.00065 -0.00065 -0.00068 -0.00067 -0.00032 -0.00072 -0.00028 -0.00068 -0.00035 -0.00075 -0.00040 -0.00061 -0.00001 -0.00023 0.00065 0.00005 0.00027 -0.00033 -0.00029 -0.00017 -0.00007 0.00005 0.00037 0.00012 0.00026 0.00000 0.00048 -0.00017 0.00001 -0.00001 0.00030 -0.00055 0.00019 0.00040 0.00000 -0.00013 0.00006 -0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 -0.00001 0.00001 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00036 -0.00037 0.00044 0.00058 -0.00037 0.00007 -0.00002 0.00013 0.00005 -0.00023 0.00029 -0.00016 0.00007 -0.00052 0.00027 -0.00025 0.00001 0.00002 0.00012 0.00021 0.00000 -0.00013 -0.00014 -0.00007 -0.00006 -0.00009 0.00010 0.00000 0.00006 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00004 -0.00004 -0.00203 -0.00177 -0.00160 0.00001 0.00043 0.00021 -0.00007 -0.00006 0.00001 0.00031 0.00032 0.00039 -0.00024 -0.00023 -0.00016 -0.00036 -0.00014 -0.00006 0.00140 0.00142 0.00128 -0.00086 -0.00109 -0.00086 -0.00080 -0.00103 -0.00081 -0.00096 -0.00119 -0.00097 -0.00019 -0.00002 -0.00030 -0.00023 0.00042 -0.00012 0.00014 -0.00059 -0.00070 -0.00069 -0.00065 -0.00076 -0.00075 -0.00036 -0.00047 -0.00046 -0.00076 -0.00106 -0.00059 -0.00089 -0.00063 -0.00093 -0.00047 -0.00062 -0.00017 -0.00033 0.00067 -0.00001 0.00038 -0.00030 -0.00015 -0.00001 0.00001 0.00015 0.00031 0.00003 0.00018 -0.00010 3.23169 3.19508 3.04238 3.75054 3.25193 3.34614 3.00051 3.63558 2.71278 1.92775 1.87683 1.92313 1.87203 1.86956 2.58134 2.58246 2.92738 2.87306 2.08656 2.09470 2.68274 2.68404 2.66778 2.06682 2.07406 2.67208 2.06804 2.07062 1.70241 2.03404 1.93613 2.08015 1.95126 1.76723 1.78360 2.03624 1.73177 1.94398 1.76649 2.14984 1.88637 1.98879 1.94593 2.03340 2.00633 2.04548 1.95836 1.81315 1.97722 1.83520 1.90295 1.97150 1.98526 1.89753 1.86702 1.92677 1.90720 1.87615 2.13581 2.09750 2.04915 2.07976 2.09099 2.11242 2.16755 2.01806 2.09754 2.07700 2.11054 2.09565 2.14709 2.02223 2.11384 -2.65864 -0.42426 1.58509 -2.65741 1.42364 -0.62982 1.97817 -2.33175 -0.18595 0.09816 2.07142 -2.06596 -2.13509 -0.16183 1.98397 1.47923 -0.64536 -2.99427 -2.27656 -0.08984 2.22426 -1.27788 3.04571 0.92706 0.54592 -1.41367 2.75086 2.72769 0.76810 -1.35055 0.09305 2.15344 -2.05651 -0.01115 3.12084 -0.01117 3.13733 -1.06186 1.09262 3.11380 3.02725 -1.10145 0.91973 0.99378 -3.13492 -1.11374 -1.12633 2.05733 3.01838 -0.08115 0.95851 -2.14103 -3.12158 0.02434 -0.02095 3.12498 3.12877 -0.00281 0.02719 -3.10439 0.00097 -3.13872 3.13817 -0.00152 0.01614 -3.13271 -3.12733 0.00699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000024 0.004438 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.766539e-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 1 1 1 1 2 2 2 2 3 3 4 5 6 7 10 10 11 12 12 12 13 13 14 14 15 16 16 17 4 5 8 11 6 7 9 11 11 20 23 24 25 26 15 17 12 13 18 19 14 15 16 21 22 17 27 28 1.7099 1.6909 1.6099 1.9847 1.7207 1.771 1.5877 1.9237 1.4355 1.0202 0.9931 1.0177 0.9906 0.9893 1.366 1.3666 1.5491 1.5203 1.1042 1.1085 1.4196 1.4204 1.4117 1.0937 1.0975 1.414 1.0944 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 8 6 6 6 7 7 9 11 1 1 2 2 15 1 1 1 2 2 3 11 11 11 13 13 18 12 12 14 13 13 16 10 10 13 14 14 17 10 10 16 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 8 11 8 11 11 7 9 11 9 11 11 20 23 24 25 26 17 2 3 12 3 12 12 13 18 19 18 19 19 14 15 15 16 21 21 13 22 22 17 27 27 16 28 28 97.5614 116.5626 110.9064 119.1506 111.82 101.2507 102.1936 116.6607 99.2201 111.3946 101.196 123.1862 108.0768 113.9788 111.4779 116.5195 114.9539 117.1962 112.199 103.8738 113.2863 105.1568 109.0385 112.9623 113.7502 108.726 106.9667 110.3962 109.2714 107.4956 122.3706 120.1798 117.4073 119.1614 119.8044 121.0337 124.1916 115.6254 120.1804 119.0046 120.9222 120.0731 123.0195 115.863 121.1164 -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 = -0.0001|-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 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 5 8 11 4 8 11 4 4 4 5 5 5 8 8 8 7 9 11 6 9 11 6 6 6 7 7 7 9 9 9 20 20 20 17 17 15 15 1 1 1 2 2 2 3 3 3 11 11 18 18 19 19 12 12 15 15 12 12 14 14 13 13 21 21 14 14 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 23 23 23 24 24 24 2 3 12 2 3 12 2 3 12 25 25 25 26 26 26 1 3 12 1 3 12 1 3 12 1 2 12 13 22 16 28 13 18 19 13 18 19 13 18 19 14 15 14 15 14 15 16 21 16 21 10 22 10 22 17 27 17 27 10 28 10 -152.2122 -24.207 90.9104 -152.2591 81.5444 -36.0978 113.3452 -133.5964 -10.6546 5.6067 118.6651 -118.3932 -122.3179 -9.2595 113.6822 84.7743 -36.9684 -171.5559 -130.5177 -5.2289 127.3671 -73.1683 174.569 53.1662 31.3246 -80.9381 157.6592 156.34 44.0772 -77.3255 5.3425 123.384 -117.8119 -0.6256 178.7871 -0.633 179.7479 -60.8066 62.6425 178.4472 173.4856 -63.0652 52.7395 56.9597 -179.5912 -63.7865 -64.4904 117.9366 172.9745 -4.5985 54.9544 -122.6186 -178.8269 1.4303 -1.1902 179.067 179.2271 -0.1603 1.5361 -177.8513 0.0638 -179.835 179.8034 -0.0954 0.9072 -179.4931 -179.1932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.0249219999999 AuxInfo=1/0/N:16,14,17,12,15,13,11,10,3,4,5,8,6,7,9,1,2/E:(10,11,13,14)(12,15)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,12.1,15.1,16.4,17.4/rA:28P4P4OOOOOO1O1N2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;;s1s2s3;s11;s12;s13;s10s13;s14;s10s16;s12;s12;s3;s14;s15;s4;s5;s6;s7;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.197194 0.000000 2.569543 2.541734 0.000000 1.616340 3.551187 3.894793 0.000000 1.616169 3.378651 3.033327 2.530199 0.000000 3.586737 1.616336 3.876030 3.168254 3.941248 0.000000 3.365657 1.615908 3.061838 3.827696 2.741228 2.536165 0.000000 1.499966 4.504609 3.112207 2.633026 2.620101 4.981442 4.733392 0.000000 4.487502 1.500097 3.024133 4.963327 4.706391 2.632708 2.628830 5.619232 0.000000 4.471463 6.348087 5.026508 4.840710 6.013306 6.549971 7.326833 3.603109 6.980442 0.000000 1.825482 1.849658 1.428219 2.702179 2.710887 2.714856 2.735370 2.817261 2.826545 4.644315 0.000000 2.827702 2.741757 2.432419 3.265143 4.114109 3.145585 4.068281 3.387424 3.261985 3.768395 1.550163 0.000000 3.287222 4.160382 3.022404 3.897905 4.761457 4.601477 5.328611 3.142257 4.613041 2.399750 2.605313 1.508312 0.000000 4.280834 4.893124 3.284397 5.159978 5.588753 5.621777 6.035209 3.931052 5.017247 2.795140 3.429190 2.505511 1.379773 0.000000 3.431101 5.057977 4.040082 3.721606 5.029474 5.199660 6.095983 2.952150 5.750377 1.351855 3.426909 2.501993 1.374966 2.378310 0.000000 5.168561 6.235081 4.439721 6.043332 6.506396 6.915886 7.296086 4.446713 6.400889 2.417520 4.656964 3.776841 2.386901 1.390454 2.728684 0.000000 5.199667 6.807742 5.147640 5.857868 6.647132 7.258029 7.815088 4.263930 7.214419 1.351888 5.105387 4.215820 2.707914 2.378384 2.297571 1.385617 0.000000 3.084104 2.971025 3.368319 2.938700 4.410575 2.767220 4.326397 3.785279 3.643522 3.964801 2.168331 1.097631 2.130460 3.331682 2.636484 4.473303 4.669519 0.000000 3.783893 2.775699 2.700075 4.245502 4.883285 3.332315 4.276130 4.383841 2.752286 4.468733 2.174799 1.098251 2.117216 2.619282 3.317896 3.978247 4.681659 1.744368 0.000000 2.575062 3.439557 0.971894 4.048864 3.229990 4.633856 3.905754 2.609255 3.952763 4.424244 1.961235 2.665717 2.739592 2.843437 3.628711 3.795313 4.448999 3.648325 3.090931 0.000000 4.684696 4.678066 3.067875 5.670831 5.796584 5.615454 5.832912 4.545045 4.506965 3.881043 3.495229 2.731451 2.154705 1.085933 3.373397 2.146140 3.367085 3.685398 2.455315 2.802853 0.000000 3.198878 5.000425 4.418790 3.034751 4.800617 4.841445 5.962908 2.928668 5.892505 2.056727 3.507621 2.738649 2.156360 3.377396 1.085072 3.812667 3.257897 2.481803 3.686297 4.139102 4.295092 0.000000 2.260340 4.478637 4.742189 0.980760 2.919280 3.996202 4.573814 2.926882 5.917608 5.158452 3.639193 4.169480 4.621470 5.885875 4.201531 6.630888 6.271756 3.792258 5.182223 4.796700 6.485443 3.391331 0.000000 2.260255 4.318320 3.929099 2.919789 0.980763 4.739620 3.534519 2.912914 5.664363 6.452789 3.646846 4.978296 5.494356 6.331135 5.582908 7.129321 7.140523 5.211348 5.807880 3.995759 6.615163 5.276583 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4.754016 5.917406 7.526177 7.763778 7.975416 5.293496 7.540877 3.421737 5.289869 4.756833 3.442758 2.185951 3.855294 1.094364 2.178960 5.595993 4.952855 4.682347 2.537943 4.951503 5.281553 7.916075 8.672901 8.531087 0.000000 6.284680 8.064528 6.214029 5.653486 7.881682 8.307681 8.981287 6.050249 8.886291 2.091541 6.227896 5.402055 3.884216 3.438253 3.307487 2.191193 1.095721 5.832277 5.878500 6.081279 4.360199 4.174762 4.794649 8.526598 9.221785 9.726578 2.528657 0.000000 0.6530772 0.2692728 0.2387571 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 204 205 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7844 LenP2D= 24678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.59D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1535.13088347188 -1534.80951022132 0.321373250566 -1535.45889486570 -0.649384644386 -1535.75639106466 -0.297496198954 -1535.88285996150 -0.126468896846 -1535.88948176595 -0.006621804448 -1535.89095295091 -0.001471184959 -1535.89109729914 -0.000144348236 -1535.89112550873 -0.000028209586 -1535.89112790945 -0.000002400717 -1535.89113413119 -0.000006221743 -1535.89113413731 -0.000000006119 -1535.89113454963 -0.000000412319 -1535.89113480898 -0.000000259358 -1535.89113483077 -0.000000021789 -1535.89113483228 -0.000000001507 -1535.89113483242 -0.000000000136 -1535.89113483245 -0.000000000030 -1535.89113483248 -0.000000000030 -1535.89113483 19 1.532229242965e+03 -7.003424663416e+03 2.246982649495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 2818572288 MDV= 2582183263 LenX= 2582183263 LenY= 2582139558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50720909e+00 8.43546460e-01 -6.18660383e-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 15 15 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.034839614 -0.033444900 -0.018955654 -0.029794467 0.036748308 0.011860294 0.010589055 -0.015327247 0.023200048 0.008432726 0.014584601 -0.060161434 0.044752116 0.015745279 0.032215324 0.003745453 0.017156875 -0.059989623 0.037089529 0.032280968 0.030388519 -0.085470385 0.030490587 0.038405053 0.003604619 -0.093341036 0.012912113 -0.004487236 0.007930306 -0.006963723 -0.010478475 -0.016775121 -0.008558954 -0.000034339 0.001589234 -0.018662790 0.038497139 -0.006921542 0.000099637 -0.003381013 -0.017915081 0.016902488 -0.016496628 0.022474203 -0.015096244 -0.004545652 -0.010323690 0.010182573 -0.017985552 0.011805396 -0.001733186 0.002801486 0.003644077 -0.005674140 0.006993931 -0.004082022 0.005294392 -0.019687467 0.004608058 0.011863200 0.004881538 -0.005204851 0.001274660 0.005573790 0.003374250 -0.004833506 -0.001776243 0.003142675 -0.005259667 0.000722380 0.003215409 0.005803748 0.000220833 -0.001966875 -0.005168410 0.003959290 -0.001770876 0.004778639 -0.004673953 -0.003242846 0.004059372 -0.007892090 0.001525863 0.001817273 0.093341036 0.023115583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1535.97737900734 -1535.97740127792 -0.000022270583 -1535.97739375621 0.000007521709 -1535.97740264805 -0.000008891841 -1535.97740285215 -0.000000204099 -1535.97740288443 -0.000000032277 -1535.97740288579 -0.000000001359 -1535.97740288588 -0.000000000094 -1535.97740288591 -0.000000000031 -1535.97740288595 -0.000000000037 -1535.97740289 10 1.530106950084e+03 -6.898784734693e+03 2.195201046680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 2818572288 MDV= 2582183263 LenX= 2582183263 LenY= 2582139558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74227 1.22729 0.95409 1.02772 1.03112 0.27748 1.82917 1.83013 1.83001 0.16577 0.16537 0.16513 0.54571 0.56808 0.56332 0.27310 0.29506 0.18523 0.74234 1.22717 0.95560 1.02570 1.05590 0.25557 1.83120 1.83003 1.82643 0.16509 0.16495 0.16708 0.57603 0.56496 0.50594 0.37557 0.12693 0.29591 1.13234 0.85943 0.94224 0.91877 1.30007 1.15950 0.98208 0.48352 0.40119 0.22003 1.13238 0.85946 0.94163 0.96100 1.04237 1.24972 1.14154 0.31001 0.51811 0.48037 1.13237 0.85944 0.94114 0.95994 0.98928 1.17801 1.26915 0.29261 0.49254 0.53640 1.13236 0.85951 0.93601 0.95501 1.15137 1.24739 1.04067 0.43819 0.53688 0.36841 1.13229 0.85967 0.92353 0.94696 1.14715 1.13483 1.17218 0.45606 0.52444 0.46675 1.13271 0.85909 0.96151 1.00711 1.14705 1.19029 0.97786 0.48321 0.51742 0.35677 1.13276 0.85897 0.97349 0.99968 1.15568 0.96190 1.18255 0.47371 0.34802 0.47969 1.15981 0.83029 0.89388 0.74600 0.97255 0.94552 0.99075 -0.00355 0.28454 0.17658 1.17460 0.81385 0.70031 0.84317 0.83976 0.83454 0.79875 0.23695 0.29490 0.07170 1.17423 0.81413 0.71936 0.69835 0.85447 0.93547 0.89799 0.04817 0.19755 0.15615 1.17439 0.81396 0.75188 0.40829 0.88417 0.82285 0.87855 -0.16066 0.09085 -0.10841 1.17443 0.81401 0.75948 0.54449 0.91648 0.81573 0.86873 0.02555 0.21254 0.17294 1.17442 0.81404 0.76035 0.56965 0.86756 0.81976 0.89820 0.16135 0.24312 0.23417 1.17440 0.81413 0.75777 0.51006 0.91282 0.81897 0.87950 0.00507 0.14911 0.15741 1.17444 0.81419 0.76993 0.50460 0.94184 0.80574 0.82838 0.15571 0.19658 0.14416 0.50467 0.21526 0.50450 0.23117 0.44327 0.15183 0.51077 0.20030 0.51546 0.20461 0.46442 0.11693 0.43744 0.11360 0.46542 0.12757 0.45875 0.11568 0.51286 0.25118 0.51554 0.23603 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 P P O O O O O O O N C C C C C C C H H H H H H H H H H H 1.323958 1.307586 -0.399185 -0.636597 -0.650892 -0.665819 -0.763861 -0.633018 -0.566450 0.003612 -0.608543 -0.495869 0.444134 -0.304375 -0.542612 -0.179242 -0.335571 0.280076 0.264336 0.404898 0.288932 0.279925 0.418649 0.448958 0.407013 0.425571 0.235956 0.248429 0.00000 6.42793673e-01 -8.52368082e-01 -8.83086835e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6338 -2.1665 -0.2245 2.7228 -95.3940 -133.8686 -115.7443 3.6333 -8.2483 1.3717 19.6083 -18.8663 -0.7420 3.6333 -8.2483 1.3717 -6.6563 -19.9306 -18.3042 -84.7579 -13.8142 39.2341 4.2092 -33.9653 -8.6688 14.4145 -3448.2743 -1430.8841 -749.3469 122.8352 -247.2042 77.3582 -26.9110 -154.4857 -57.3785 -1052.2029 -716.7336 -378.5850 31.1453 -55.6807 8.4110 0 -1535.9774029 4.081E-9 3.775E-5 14.5783023,-14.0266539,-0.5516483,2.7012681,-6.1324386,1.019825 C01 [X(C7H11N1O7P2)] 0.6427937 -0.8523681 -0.0883087 @ 0.000145766 -0.000057597 0.000031836 0.000064392 0.000126510 0.000060911 -0.000003989 -0.000031249 -0.000002127 -0.000036158 0.000099422 -0.000084814 -0.000029046 -0.000067113 0.000007993 0.000014172 0.000040541 -0.000048896 -0.000071767 -0.000037157 -0.000065409 -0.000068278 0.000018836 0.000041333 0.000008104 -0.000073826 0.000024755 0.000019998 0.000003516 0.000005423 -0.000035247 0.000051401 0.000010857 0.000038731 -0.000001239 0.000011855 -0.000047207 0.000001762 -0.000004826 0.000027855 0.000006847 -0.000008678 -0.000002280 -0.000046645 -0.000014227 -0.000023391 -0.000005988 0.000002631 0.000005151 0.000007026 0.000014607 -0.000005436 0.000006382 0.000008534 0.000008282 0.000001156 -0.000008202 0.000013929 -0.000016594 0.000006117 -0.000011810 -0.000013394 -0.000016432 0.000003387 0.000012566 0.000015144 -0.000005803 -0.000018210 0.000028605 -0.000026063 0.000020949 -0.000016656 0.000001827 -0.000001797 0.000005197 0.000018715 -0.000010400 -0.000004271 -0.000000545 -0.000006704 -0.000005344 -0.000003290 -0.000009002 0.000004086 272.0249219999999 AuxInfo=1/0/N:16,14,17,12,15,13,11,10,3,4,5,8,6,7,9,1,2/E:(10,11,13,14)(12,15)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,12.1,15.1,16.4,17.4/rA:28P4P4OOOOOO1O1N2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;;s1s2s3;s11;s12;s13;s10s13;s14;s10s16;s12;s12;s3;s14;s15;s4;s5;s6;s7;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000005245 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H11NO7P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.0249219999999 0 1 AuxInfo=1/0/N:16,14,17,12,15,13,11,10,3,4,5,8,6,7,9,1,2/E:(10,11,13,14)(12,15)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,12.1,15.1,16.4,17.4/rA:28P4P4OOOOOO1O1N2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;;s1s2s3;s11;s12;s13;s10s13;s14;s10s16;s12;s12;s3;s14;s15;s4;s5;s6;s7;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2240.inp" -scrdir="/scratch/" chk=000005245-Freq.chk nprocshared=8 mem=21GB #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 000005245 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 31 31 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000427 0.000090 0.053734 0.014215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.331323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.4993458647 208 476 208 73 73 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 28 28 28 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 0 272.0249219999999 AuxInfo=1/0/N:16,14,17,12,15,13,11,10,3,4,5,8,6,7,9,1,2/E:(10,11,13,14)(12,15)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,12.1,15.1,16.4,17.4/rA:28P4P4OOOOOO1O1N2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;;s1s2s3;s11;s12;s13;s10s13;s14;s10s16;s12;s12;s3;s14;s15;s4;s5;s6;s7;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.244147 0.000000 2.714075 2.684265 0.000000 1.709882 4.360253 4.025180 0.000000 1.690853 3.350660 3.905292 2.558041 0.000000 3.626564 1.720691 4.014896 4.123201 3.396501 0.000000 3.169450 1.770997 3.341336 4.558127 2.591219 2.717442 0.000000 1.609950 4.222186 2.660323 2.824470 2.846561 5.031611 3.954735 0.000000 4.707976 1.587703 3.328157 5.867595 4.876764 2.816603 2.776449 5.435125 0.000000 4.881313 6.558850 5.257369 3.989671 6.341361 6.505985 7.538256 5.148355 7.537438 0.000000 1.984707 1.923653 1.435545 3.047085 3.048396 2.778835 2.856543 2.788873 3.092692 4.834691 0.000000 2.961378 2.836266 2.489125 3.224188 4.125219 3.059802 4.190174 3.846840 3.732715 3.832703 1.549128 0.000000 3.385903 4.248487 3.014023 3.276255 4.881379 4.513024 5.405394 3.846247 5.106205 2.462518 2.570662 1.520330 0.000000 4.104979 4.946711 3.001284 4.299796 5.729233 5.585612 6.028440 4.021794 5.555041 2.844644 3.227821 2.576406 1.419637 0.000000 3.905085 5.268228 4.301494 3.121927 5.295224 5.147231 6.324758 4.484149 6.281322 1.365990 3.649542 2.549506 1.420362 2.426757 0.000000 5.052557 6.324673 4.261424 4.972898 6.727114 6.883156 7.314465 4.750097 6.964402 2.443952 4.535364 3.856045 2.441603 1.411718 2.761603 0.000000 5.348055 6.979777 5.209729 4.802734 6.955953 7.233438 7.943944 5.234874 7.804247 1.366584 5.161975 4.307773 2.789087 2.434777 2.332343 1.413997 0.000000 3.145058 3.013975 3.416824 2.997014 3.995628 2.585942 4.325619 4.366991 4.065364 3.992991 2.171932 1.104174 2.168108 3.474961 2.627832 4.606814 4.770983 0.000000 3.920774 2.889074 2.747891 4.325244 4.974259 3.260894 4.503915 4.692686 3.297886 4.473947 2.151903 1.108470 2.156969 2.845037 3.278509 4.172310 4.799087 1.784325 0.000000 2.428171 3.384532 1.020192 3.828666 3.709238 4.639031 3.599440 1.827690 4.188750 5.276618 2.002610 3.133510 3.345623 3.213639 4.475031 4.257097 5.154810 3.991737 3.612157 0.000000 4.297880 4.648914 2.479042 4.876208 5.854790 5.584055 5.722671 4.064909 5.014567 3.938350 3.119057 2.797504 2.180614 1.093717 3.425313 2.186591 3.436196 3.855329 2.790603 2.811693 0.000000 3.970610 5.253730 4.823210 2.873488 5.090287 4.779318 6.283696 4.874011 6.373611 2.089813 3.876104 2.760719 2.188477 3.431041 1.097542 3.858356 3.307464 2.375208 3.543139 5.041796 4.348239 0.000000 2.300061 5.071965 4.264449 0.993140 3.432337 4.952464 5.365511 2.922626 6.500527 3.262647 3.503780 3.473113 3.065205 3.934903 2.675270 4.352735 4.029559 3.396034 4.571546 3.972070 4.653215 2.620248 0.000000 2.270424 2.827107 3.789665 3.442176 1.017707 3.115644 1.677020 3.254473 4.229336 7.014631 3.052619 4.311919 5.277836 6.049994 5.892367 7.169289 7.555415 4.261791 4.984919 3.714917 6.003962 5.734355 4.311055 0.000000 4.561232 2.337583 4.869385 5.026557 4.113112 0.990626 3.152684 5.959086 3.009528 7.389870 3.718573 3.948358 5.421646 6.488589 6.026331 7.799294 8.147697 3.423447 3.987469 5.529987 6.445414 5.591359 5.881995 3.714539 0.000000 4.024900 2.365068 3.790286 5.500651 3.446364 3.479252 0.989320 4.566058 2.829902 8.380146 3.603236 4.961762 6.172730 6.657846 7.184611 7.956520 8.693814 5.188308 5.136232 4.042223 6.216992 7.204609 6.275468 2.472924 3.740613 0.000000 5.838301 7.038412 4.754016 5.917406 7.526177 7.763777 7.975415 5.293496 7.540877 3.421738 5.289869 4.756832 3.442758 2.185951 3.855294 1.094364 2.178959 5.595992 4.952855 4.682347 2.537942 4.951503 5.281553 7.916074 8.672901 8.531086 0.000000 6.284679 8.064528 6.214029 5.653486 7.881682 8.307680 8.981287 6.050249 8.886291 2.091540 6.227895 5.402054 3.884215 3.438253 3.307486 2.191194 1.095720 5.832276 5.878500 6.081279 4.360199 4.174761 4.794648 8.526598 9.221785 9.726578 2.528657 0.000000 C7H11NO7P2 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 0 272.0249219999999 AuxInfo=1/0/N:16,14,17,12,15,13,11,10,3,4,5,8,6,7,9,1,2/E:(10,11,13,14)(12,15)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,12.1,15.1,16.4,17.4/rA:28P4P4OOOOOO1O1N2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;;s1s2s3;s11;s12;s13;s10s13;s14;s10s16;s12;s12;s3;s14;s15;s4;s5;s6;s7;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6530773 0.2692728 0.2387571 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= 8778 NPrTT= 43753 LenC2= 7844 LenP2D= 24678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.59D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1535.20982894349 -1534.34003856253 0.869790380962 -1535.32283724738 -0.982798684852 -1535.79020991958 -0.467372672199 -1535.94070962060 -0.150499701021 -1535.97185488581 -0.031145265213 -1535.97595034354 -0.004095457730 -1535.97695157888 -0.001001235337 -1535.97716736559 -0.000215786716 -1535.97719444886 -0.000027083263 -1535.97719805365 -0.000003604791 -1535.97746424986 -0.000266196210 -1535.97746238540 0.000001864462 -1535.97746478143 -0.000002396031 -1535.97746481988 -0.000000038448 -1535.97746488400 -0.000000064126 -1535.97746488887 -0.000000004866 -1535.97746488926 -0.000000000397 -1535.97746488930 -0.000000000031 -1535.97746488932 -0.000000000022 -1535.97746488934 -0.000000000022 -1535.97746489 21 1.530106698840e+03 -6.898784547613e+03 2.195201038019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953926. IVT= 151650 IEndB= 151650 NGot= 2818572288 MDV= 2582182923 LenX= 2582182923 LenY= 2582139218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.13D-14 1.15D-09 XBig12= 3.06D+02 8.01D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 8.93D+01 1.52D+00. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 4.06D-01 6.24D-02. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 2.67D-04 1.34D-03. 74 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 7.53D-08 4.02D-05. 12 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 1.14D-11 4.32D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 2.26D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.863 13.267 126.503 -8.153 12.123 131.258 324.650 41.888 263.625 -20.161 53.731 302.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1528.600S 2017-04-14T06:01:26.000+02:00 -76.53115 -76.52576 -18.83731 -18.82726 -18.82029 -18.80529 -18.80216 -18.78209 -18.77191 -14.01495 -10.03794 -9.95221 -9.95106 -9.94794 -9.94699 -9.93663 -9.93211 -6.50183 -6.49634 -4.71908 -4.71861 -4.71576 -4.71342 -4.71294 -4.71064 -1.01060 -0.99719 -0.98355 -0.97123 -0.95230 -0.91288 -0.90091 -0.88019 -0.77360 -0.73442 -0.70703 -0.64916 -0.62162 -0.58842 -0.58601 -0.56066 -0.53257 -0.52434 -0.49453 -0.48592 -0.47115 -0.45555 -0.44900 -0.43831 -0.42389 -0.41319 -0.39831 -0.39213 -0.38204 -0.37034 -0.36568 -0.36191 -0.35987 -0.35397 -0.33945 -0.33470 -0.32679 -0.31334 -0.30615 -0.29205 -0.27964 -0.27654 -0.27331 -0.27166 -0.26404 -0.26188 -0.25072 -0.21567 -0.09197 -0.07662 -0.07224 -0.06438 -0.04469 -0.03678 -0.01520 0.01852 0.03174 0.04154 0.04396 0.04802 0.06189 0.06660 0.08475 0.10030 0.11861 0.12469 0.12680 0.13550 0.14683 0.14736 0.15511 0.16664 0.18698 0.18890 0.22183 0.22805 0.24978 0.26996 0.27771 0.30402 0.31248 0.31670 0.33224 0.33809 0.34052 0.34995 0.35421 0.36461 0.37195 0.38117 0.39096 0.39653 0.39994 0.41255 0.41600 0.42731 0.42954 0.44173 0.44716 0.46344 0.50346 0.52167 0.53601 0.54910 0.56194 0.58248 0.58981 0.59899 0.60469 0.61327 0.62606 0.62745 0.63863 0.65609 0.66357 0.67744 0.68648 0.70050 0.71799 0.72021 0.74172 0.74746 0.76109 0.77919 0.79164 0.80001 0.81883 0.82915 0.83910 0.85740 0.87636 0.88402 0.91013 0.93321 0.94113 0.94997 0.96608 0.98137 1.00663 1.01234 1.03407 1.06265 1.06541 1.08966 1.10825 1.17917 1.19632 1.25250 1.31897 1.34747 1.36610 1.40284 1.42988 1.48987 1.50898 1.63485 1.66893 1.72924 4.59773 4.61367 4.62994 4.65310 4.68281 4.70144 6.12232 6.23769 22.33196 22.47245 22.51301 22.56827 22.61345 22.64624 22.70778 31.50399 41.34679 41.38778 41.41542 41.44392 41.48015 41.49163 41.51762 166.46189 166.59798 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 P P O O O O O O O N C C C C C C C H H H H H H H H H H H 1.323717 1.307476 -0.399193 -0.636572 -0.650959 -0.665789 -0.763842 -0.632857 -0.566464 0.003660 -0.608429 -0.495942 0.444248 -0.304388 -0.542629 -0.179212 -0.335631 0.280092 0.264345 0.404901 0.288928 0.279909 0.418684 0.448982 0.407036 0.425557 0.235958 0.248412 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P P O O O O O O O N C C C C C C C 1.323717 1.307476 0.005708 -0.217888 -0.201977 -0.258753 -0.338285 -0.632857 -0.566464 0.003660 -0.608429 0.048496 0.444248 -0.015460 -0.262720 0.056746 -0.087219 0.00000 -6.75109791e-01 -8.31850739e-01 1.11818886e-02 1.92863181e+02 1.32670292e+01 1.26503409e+02 -8.15294414e+00 1.21226362e+01 1.31257963e+02 -5.3114 -0.0005 -0.0004 0.0018 6.2616 10.7593 37.0332 42.0510 59.0922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9699 41.6869 59.0746 70.9824 89.4235 129.5590 147.1925 158.2343 166.5665 187.6024 203.5566 223.8441 242.5078 255.1189 273.6061 292.9463 295.8794 316.7350 334.6515 339.6070 355.4095 361.6466 397.0778 399.4548 410.6003 432.7886 463.3051 546.0175 582.3375 617.2610 640.6410 665.2646 703.3729 723.1833 727.1034 756.3332 768.2927 797.2128 806.7042 837.8783 884.2844 935.6162 950.7031 970.7668 979.2291 989.2451 992.9495 995.8915 1007.9757 1028.2776 1060.0162 1074.4129 1085.2504 1114.9347 1193.3725 1223.1933 1233.1847 1257.1360 1311.0162 1321.8521 1351.8014 1413.6245 1418.9166 1444.7194 1460.6569 1555.0269 1583.5016 2989.1464 3070.2091 3073.3713 3117.1182 3118.6639 3136.4392 3157.2163 3176.0928 3564.5027 3595.6598 3612.8509 5.9030 6.8848 7.3939 7.3506 5.1014 8.9390 6.1301 7.9636 4.1516 6.6402 5.1854 8.5403 1.9559 3.9325 2.8248 6.1350 4.9965 2.6290 2.5601 2.6237 1.2958 3.3002 4.8926 3.6144 6.0883 4.5307 5.6933 5.1997 4.1913 7.5699 5.0787 1.3739 5.1986 5.2745 2.6101 4.4863 2.2685 2.1345 2.1512 2.9220 3.2137 1.3474 1.5489 2.4922 1.7727 1.3609 3.0067 1.4072 3.7351 3.1453 1.4323 4.4025 3.5529 1.6669 1.4718 1.2864 1.7693 1.1076 5.6596 1.4186 1.2331 1.5488 1.4537 1.1344 1.9905 5.3726 5.8064 1.0649 1.0703 1.0923 1.0871 1.0720 1.0889 1.0928 1.0995 1.0663 1.0664 1.0666 0.0048 0.0070 0.0152 0.0218 0.0240 0.0884 0.0783 0.1175 0.0679 0.1377 0.1266 0.2521 0.0678 0.1508 0.1246 0.3102 0.2577 0.1554 0.1689 0.1783 0.0964 0.2543 0.4545 0.3398 0.6048 0.5000 0.7200 0.9134 0.8374 1.6993 1.2281 0.3583 1.5153 1.6253 0.8130 1.5121 0.7890 0.7993 0.8248 1.2086 1.4806 0.6949 0.8248 1.3838 1.0015 0.7846 1.7466 0.8223 2.2359 1.9594 0.9482 2.9943 2.4654 1.2208 1.2350 1.1340 1.5853 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