Gaussian 09 GINC-KIMIK2151 CBGUSER 000121736 EM64L-G09RevD.01 27-Aug-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 222.1359999999999 0 1 AuxInfo=1/0/N:12,11,13,14,15,16,10,7,8,17,9,5,4,6,1,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28O1O1O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;s5;s4;s1s4;s7s9;s5;s7;s8;s8;s13;s14;s6s15s16;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19654.inp" -scrdir="/scratch/" chk=000121736.chk nprocshared=12 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 000121736 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 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 R29 1 2 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 9 6 6 5 8 9 7 11 17 10 12 13 14 10 18 19 20 21 22 23 24 15 25 16 26 17 27 17 28 1.2203 1.2548 1.2547 1.4049 1.4169 1.3986 1.3916 1.4592 1.4201 1.3391 1.4892 1.3985 1.3984 1.4849 1.0758 1.0925 1.0952 1.0963 1.0952 1.0945 1.0947 1.3948 1.0852 1.3949 1.0863 1.395 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 7 2 2 3 5 5 10 4 4 13 1 1 4 7 7 9 5 5 5 19 19 20 7 7 7 22 22 23 8 8 15 8 8 16 13 13 17 14 14 17 6 6 15 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 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 8 9 9 7 11 11 3 17 17 10 12 12 13 14 14 4 10 10 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 123.4823 108.0808 126.6485 106.9482 118.5486 120.8934 122.0443 118.9783 118.9774 112.4801 122.0644 125.4053 120.2548 120.2521 119.4931 130.6943 122.2432 106.9122 105.3553 129.1537 125.4908 113.6887 110.0391 110.3301 107.387 106.9207 108.2742 111.5007 110.8917 110.3748 107.7143 107.6985 108.5353 120.2601 121.9434 117.7746 120.2532 122.0509 117.6517 119.9967 118.008 121.9943 119.9991 118.0074 121.9914 119.9987 120.0034 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 5 5 9 9 5 5 8 8 4 4 11 11 4 4 4 7 7 7 2 2 3 3 5 5 12 12 5 5 5 10 10 10 4 4 14 14 4 4 13 13 1 1 4 4 8 8 25 25 8 8 26 26 13 13 27 27 14 14 28 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 11 11 17 17 17 17 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 11 7 11 13 14 13 14 1 10 1 10 10 12 10 12 19 20 21 19 20 21 15 16 15 16 9 18 9 18 22 23 24 22 23 24 15 25 15 25 16 26 16 26 7 18 7 18 17 27 17 27 17 28 17 28 6 16 6 16 6 15 6 15 -160.7948 58.2324 4.8521 -136.1208 -167.0764 12.9161 30.0045 -150.003 -179.7152 -4.1946 -14.6492 160.8714 -3.746 178.6994 136.1201 -41.4345 -35.9003 -156.3894 84.1987 -171.3185 68.1925 -51.2194 0.001 -179.9878 179.9755 -0.0133 1.1182 -178.7396 178.5756 -1.2822 -177.0243 62.9491 -57.3642 5.7481 -114.2785 125.4083 -179.9831 1.7607 0.0243 -178.2319 179.9905 2.4668 -0.0169 -177.5406 177.9253 -2.2101 1.94 -178.1953 -0.0145 -179.6349 178.3131 -1.3073 -0.0003 -179.4819 177.6303 -1.8513 -179.9918 -0.003 -0.3869 179.6019 179.9991 0.0103 -0.5406 179.4706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7750 NPrTT= 40293 LenC2= 6881 LenP2D= 23097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.47D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00382 0.01407 0.01436 0.01558 0.01656 0.01875 0.01924 0.01953 0.02025 0.02095 0.02124 0.02139 0.02151 0.02156 0.02157 0.02181 0.02940 0.03200 0.04396 0.07162 0.07322 0.07439 0.07668 0.09824 0.12991 0.15932 0.15974 0.15984 0.15998 0.15999 0.16008 0.16008 0.16026 0.16102 0.16142 0.18279 0.21999 0.22223 0.22952 0.23623 0.24050 0.24201 0.24458 0.24851 0.25000 0.25024 0.26099 0.29717 0.32777 0.33684 0.34105 0.34216 0.34221 0.34257 0.34356 0.34769 0.35149 0.35158 0.35334 0.35468 0.36490 0.37352 0.38352 0.42180 0.42264 0.42702 0.43249 0.44469 0.45853 0.46233 0.46465 0.46889 0.48600 0.56079 0.81509 0.83675 0.98066 RFO step: Lambda=-2.57240647D-07. 1 2 3 0.00152292 0.00000301 0.00000000 0.00000283 0.00000009 0.00000009 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 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 2.38434 2.44467 2.44712 2.70935 2.67421 2.77298 2.66966 2.80500 2.78748 2.61104 2.83757 2.69167 2.69234 2.75379 2.05312 2.07868 2.08061 2.09299 2.08059 2.09098 2.08833 2.65243 2.06200 2.65225 2.06708 2.67222 2.06531 2.67046 2.06552 2.10693 1.90927 2.19194 1.85795 2.03176 2.10284 2.16121 2.06155 2.06043 1.92620 2.10148 2.25540 2.07473 2.11300 2.09531 2.16141 2.30815 1.81305 1.91583 2.21404 2.15323 1.92144 1.88986 1.94782 1.89047 1.90090 1.91251 1.91217 1.95609 1.94600 1.87698 1.88822 1.88182 2.08994 2.08389 2.10923 2.09680 2.08941 2.09566 2.08496 2.11547 2.08271 2.07839 2.12159 2.08302 2.08378 2.07878 2.12059 -2.81485 1.06852 -0.05816 -2.45798 -2.84890 0.31099 0.74331 -2.37999 -3.08198 0.02731 -0.34856 2.76073 0.06827 -3.05962 2.43147 -0.69642 -0.97224 -3.03598 1.14078 3.02024 0.95649 -1.14993 -0.01562 3.11724 3.12494 -0.02538 -0.05259 3.07445 3.07373 -0.08241 -2.98762 1.21351 -0.89792 0.17056 -1.91149 2.26027 -3.13892 -0.01429 -0.01544 3.10919 -3.13491 0.06152 0.02519 -3.06156 3.12013 -0.00752 0.01479 -3.11287 -0.00784 -3.13935 -3.13222 0.01946 -0.01130 -3.13235 3.07526 -0.04580 -3.12847 0.02207 0.00324 -3.12941 3.13812 -0.01239 -0.02355 3.10912 -0.00020 -0.00018 -0.00016 0.00009 -0.00002 0.00003 0.00000 0.00015 -0.00005 -0.00008 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00009 -0.00008 0.00024 -0.00020 -0.00014 0.00018 0.00037 -0.00010 -0.00012 -0.00009 -0.00008 -0.00006 -0.00022 -0.00004 -0.00005 -0.00005 -0.00013 -0.00003 -0.00003 -0.00009 -0.00009 0.00003 -0.00006 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00012 0.00002 0.00032 -0.00016 -0.00005 -0.00011 -0.00005 0.00004 0.00001 0.00001 -0.00023 0.00022 -0.00014 -0.00006 0.00020 -0.00010 0.00003 0.00005 0.00011 -0.00026 0.00014 -0.00008 -0.00017 -0.00016 -0.00002 0.00021 0.00022 0.00025 -0.00028 0.00009 -0.00011 -0.00008 0.00013 -0.00006 -0.00025 0.00030 -0.00007 -0.00037 0.00045 -0.00018 0.00032 -0.00014 -0.00019 0.00031 -0.00012 -0.00016 -0.00013 0.00029 -0.00093 -0.00056 0.00025 0.00063 0.00118 0.00089 -0.00014 -0.00043 0.00035 -0.00008 0.00155 0.00112 -0.00034 0.00016 -0.00071 -0.00021 -0.00092 -0.00074 -0.00081 -0.00047 -0.00029 -0.00036 0.00008 0.00011 0.00008 0.00012 0.00029 -0.00033 -0.00028 -0.00089 0.00289 0.00305 0.00302 0.00350 0.00366 0.00363 -0.00051 -0.00063 -0.00023 -0.00035 0.00049 0.00024 0.00020 -0.00005 -0.00061 -0.00002 -0.00012 0.00047 0.00006 0.00014 0.00019 0.00027 0.00001 0.00002 0.00023 0.00025 0.00018 0.00014 0.00010 0.00007 -0.00021 -0.00018 -0.00022 -0.00019 -0.00015 -0.00010 -0.00009 0.00004 0.00004 -0.00011 -0.00001 0.00012 0.00002 -0.00005 0.00004 0.00003 0.00002 0.00022 0.00002 0.00001 0.00000 -0.00002 0.00004 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00006 0.00000 0.00008 0.00001 -0.00022 -0.00017 -0.00001 0.00000 0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00003 -0.00004 0.00012 -0.00014 0.00003 -0.00008 -0.00004 0.00012 -0.00001 0.00000 -0.00011 0.00008 0.00004 0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00000 0.00004 0.00000 0.00007 -0.00007 0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00002 0.00007 -0.00006 -0.00001 0.00005 0.00006 -0.00011 -0.00016 0.00029 0.00019 0.00064 -0.00077 -0.00021 -0.00117 -0.00061 -0.00013 -0.00012 0.00024 0.00024 -0.00019 -0.00007 -0.00068 -0.00057 -0.00050 -0.00059 -0.00053 -0.00006 -0.00015 -0.00009 -0.00006 -0.00010 0.00003 -0.00001 0.00011 -0.00003 -0.00001 -0.00016 0.00209 0.00218 0.00211 0.00223 0.00231 0.00225 0.00047 0.00046 -0.00008 -0.00009 -0.00040 -0.00031 0.00017 0.00025 0.00002 0.00016 0.00001 0.00015 -0.00002 -0.00001 -0.00001 0.00000 -0.00016 -0.00008 -0.00024 -0.00016 -0.00001 0.00003 -0.00002 0.00002 0.00010 0.00006 0.00002 -0.00002 -0.00004 -0.00019 -0.00017 0.00028 -0.00017 -0.00025 0.00017 0.00049 -0.00009 -0.00017 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00004 -0.00005 -0.00015 0.00001 0.00001 -0.00009 -0.00007 0.00003 -0.00006 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00017 0.00003 0.00040 -0.00015 -0.00027 -0.00028 -0.00006 0.00003 0.00003 0.00006 -0.00025 0.00018 -0.00007 -0.00009 0.00016 0.00002 -0.00011 0.00007 0.00003 -0.00030 0.00026 -0.00009 -0.00016 -0.00027 0.00005 0.00026 0.00022 0.00024 -0.00031 0.00014 -0.00016 -0.00008 0.00017 -0.00005 -0.00018 0.00023 -0.00006 -0.00037 0.00044 -0.00012 0.00027 -0.00015 -0.00011 0.00024 -0.00013 -0.00011 -0.00007 0.00018 -0.00110 -0.00027 0.00045 0.00127 0.00040 0.00067 -0.00130 -0.00104 0.00022 -0.00020 0.00179 0.00136 -0.00052 0.00009 -0.00139 -0.00077 -0.00142 -0.00134 -0.00134 -0.00053 -0.00044 -0.00045 0.00002 0.00002 0.00011 0.00011 0.00040 -0.00036 -0.00029 -0.00104 0.00499 0.00522 0.00513 0.00573 0.00597 0.00587 -0.00004 -0.00017 -0.00031 -0.00044 0.00009 -0.00008 0.00036 0.00020 -0.00059 0.00014 -0.00011 0.00062 0.00004 0.00013 0.00018 0.00027 -0.00015 -0.00005 -0.00001 0.00009 0.00017 0.00017 0.00009 0.00009 -0.00011 -0.00012 -0.00020 -0.00021 2.38430 2.44448 2.44695 2.70963 2.67404 2.77273 2.66983 2.80549 2.78740 2.61087 2.83751 2.69162 2.69229 2.75378 2.05310 2.07864 2.08056 2.09284 2.08060 2.09099 2.08824 2.65236 2.06202 2.65218 2.06709 2.67223 2.06527 2.67045 2.06549 2.10711 1.90930 2.19233 1.85781 2.03149 2.10256 2.16115 2.06158 2.06045 1.92626 2.10123 2.25559 2.07466 2.11291 2.09547 2.16144 2.30805 1.81312 1.91586 2.21373 2.15349 1.92135 1.88969 1.94755 1.89052 1.90115 1.91273 1.91241 1.95577 1.94614 1.87682 1.88814 1.88199 2.08989 2.08371 2.10946 2.09674 2.08904 2.09611 2.08485 2.11574 2.08256 2.07828 2.12184 2.08289 2.08367 2.07870 2.12078 -2.81594 1.06825 -0.05772 -2.45671 -2.84850 0.31167 0.74200 -2.38102 -3.08176 0.02710 -0.34677 2.76209 0.06774 -3.05953 2.43008 -0.69719 -0.97366 -3.03732 1.13944 3.01971 0.95605 -1.15038 -0.01560 3.11726 3.12505 -0.02527 -0.05219 3.07410 3.07345 -0.08345 -2.98264 1.21873 -0.89279 0.17629 -1.90552 2.26614 -3.13896 -0.01446 -0.01575 3.10875 -3.13483 0.06144 0.02556 -3.06136 3.11955 -0.00738 0.01468 -3.11225 -0.00779 -3.13922 -3.13203 0.01972 -0.01145 -3.13241 3.07525 -0.04571 -3.12830 0.02225 0.00333 -3.12931 3.13801 -0.01251 -0.02375 3.10891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000035 0.008289 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.271411e-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 2 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 9 6 6 5 8 9 7 11 17 10 12 13 14 10 18 19 20 21 22 23 24 15 25 16 26 17 27 17 28 1.2617 1.2937 1.295 1.4337 1.4151 1.4674 1.4127 1.4843 1.4751 1.3817 1.5016 1.4244 1.4247 1.4572 1.0865 1.1 1.101 1.1076 1.101 1.1065 1.1051 1.4036 1.0912 1.4035 1.0939 1.4141 1.0929 1.4131 1.093 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 5 5 8 4 4 7 2 2 3 5 5 10 4 4 13 1 1 4 7 7 9 5 5 5 19 19 20 7 7 7 22 22 23 8 8 15 8 8 16 13 13 17 14 14 17 6 6 15 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 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 8 9 9 7 11 11 3 17 17 10 12 12 13 14 14 4 10 10 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 120.7184 109.3933 125.5886 106.4529 116.4114 120.4839 123.828 118.1182 118.0537 110.3634 120.4059 129.2251 118.8732 121.0658 120.0526 123.8399 132.2475 103.88 109.7688 126.8549 123.3708 110.0902 108.2807 111.602 108.3159 108.9133 109.5788 109.5595 112.0755 111.4978 107.5428 108.187 107.8205 119.7449 119.398 120.8499 120.1379 119.7146 120.0727 119.4597 121.2075 119.3304 119.083 121.5584 119.3483 119.3919 119.1052 121.501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 5 5 9 9 5 5 8 8 4 4 11 11 4 4 4 7 7 7 2 2 3 3 5 5 12 12 5 5 5 10 10 10 4 4 14 14 4 4 13 13 1 1 4 4 8 8 25 25 8 8 26 26 13 13 27 27 14 14 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 11 11 17 17 17 17 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 11 7 11 13 14 13 14 1 10 1 10 10 12 10 12 19 20 21 19 20 21 15 16 15 16 9 18 9 18 22 23 24 22 23 24 15 25 15 25 16 26 16 26 7 18 7 18 17 27 17 27 17 28 17 28 6 16 6 16 6 15 6 -161.2788 61.2218 -3.3324 -140.8319 -163.23 17.8185 42.5883 -136.3632 -176.5844 1.5647 -19.9708 158.1782 3.9113 -175.3031 139.3127 -39.9017 -55.705 -173.949 65.3619 173.0469 54.803 -65.8862 -0.8948 178.6049 179.0459 -1.4543 -3.0134 176.1532 176.1119 -4.7215 -171.1782 69.529 -51.4468 9.7725 -109.5203 129.504 -179.8469 -0.8188 -0.8845 178.1436 -179.6174 3.5249 1.4434 -175.4143 178.7705 -0.431 0.8475 -178.354 -0.449 -179.8715 -179.4627 1.1148 -0.6472 -179.4706 176.1992 -2.6242 -179.2479 1.2647 0.1855 -179.3019 179.801 -0.7102 -1.3492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1359999999999 AuxInfo=1/0/N:12,11,13,14,15,16,10,7,8,17,9,5,4,6,1,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28O1O1O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;s5;s4;s1s4;s7s9;s5;s7;s8;s8;s13;s14;s6s15s16;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.971268 0.000000 7.605145 2.195253 0.000000 2.381344 6.337554 6.337536 0.000000 3.468366 7.370357 7.021914 1.404939 0.000000 6.638944 1.254759 1.254655 5.633900 6.515267 0.000000 3.405782 8.528498 8.295235 2.247284 1.391607 7.736938 0.000000 3.058545 4.948186 4.948147 1.416880 2.485513 4.217021 3.586019 0.000000 1.220302 7.099843 7.394227 1.398588 2.269265 6.565255 2.247489 2.515807 0.000000 2.372245 8.476937 8.565921 2.317166 2.270425 7.845718 1.339101 3.677610 1.484899 0.000000 4.650423 7.595735 7.047483 2.462200 1.459159 6.673227 2.480098 3.124357 3.507160 3.517080 0.000000 4.812238 9.850447 9.416405 3.675164 2.520799 8.978339 1.489155 4.940423 3.705779 2.514240 3.063321 0.000000 3.009466 4.121724 4.721419 2.441299 3.739215 3.714285 4.675114 1.398462 3.018355 4.438527 4.355678 6.114304 0.000000 4.384580 4.721642 4.121863 2.441240 2.909057 3.714445 4.187717 1.398432 3.715584 4.622586 3.183970 5.308507 2.415971 0.000000 4.309266 2.727683 3.569853 3.718039 4.899819 2.437925 5.952470 2.422199 4.393462 5.797929 5.338786 7.348724 1.394798 2.789838 0.000000 5.360861 3.569993 2.727715 3.718043 4.299904 2.437982 5.577881 2.422184 4.898835 5.940109 4.434836 6.693262 2.789733 1.394908 2.416125 0.000000 5.330242 2.305997 2.305900 4.213812 5.124690 1.420089 6.329352 2.796932 5.171775 6.434987 5.371314 7.596852 2.415966 2.416089 1.394966 1.394965 0.000000 2.765194 9.350153 9.541137 3.351536 3.316510 8.781852 2.183986 4.672099 2.284119 1.075814 4.503738 2.906103 5.297846 5.660039 6.662157 6.953762 7.384392 0.000000 4.958912 6.773058 6.151555 2.669459 2.145580 5.827862 3.407995 2.810665 3.935774 4.294217 1.092462 4.128671 3.956970 2.611311 4.723220 3.670042 4.605961 5.333267 0.000000 5.532340 8.310681 7.513505 3.344825 2.103265 7.295599 2.840577 3.972959 4.339124 4.088070 1.095176 2.917492 5.288182 3.752708 6.195091 4.949373 6.053535 4.999891 1.762933 0.000000 4.788881 8.172288 7.801165 2.937830 2.107739 7.344111 2.733274 3.748189 3.714673 3.622468 1.096300 3.199049 4.791455 4.054067 5.846476 5.259101 6.044173 4.495790 1.758552 1.776018 0.000000 5.037788 10.646118 10.321651 4.385807 3.426773 9.828137 2.147699 5.719705 4.086081 2.669465 4.104516 1.095216 6.790927 6.215113 8.079224 7.601694 8.432644 2.629437 5.171332 4.006588 4.125992 0.000000 5.391609 10.197548 9.728015 4.098975 2.862615 9.314754 2.139596 5.331164 4.267412 3.194535 2.889702 1.094473 6.503965 5.657295 7.721979 7.023711 7.946410 3.607255 3.973889 2.651282 2.736853 1.768282 0.000000 5.428898 9.910464 9.261754 4.060113 2.818832 8.951640 2.133356 5.149397 4.298057 3.247216 3.293915 1.094741 6.426769 5.254934 7.554248 6.586190 7.622639 3.694868 4.269575 2.854064 3.704981 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13243 0.85925 0.97050 0.83561 1.29339 1.05782 1.06171 0.41744 0.20948 0.37827 1.13267 0.85890 0.98469 0.91959 1.23168 1.04298 1.04824 0.36628 0.26367 0.35790 1.13266 0.85890 0.98407 0.91905 1.29776 0.98704 1.03956 0.40415 0.23421 0.35356 1.15915 0.83096 0.82319 0.73544 0.95849 0.92584 1.20286 0.11254 0.05596 0.42782 1.15919 0.83099 0.82694 0.74882 0.95162 0.96871 1.14372 0.08014 0.10455 0.30429 1.15952 0.83051 0.89741 0.58220 1.02845 0.96318 0.98146 0.17249 0.07162 0.28586 1.17435 0.81411 0.77157 0.23790 0.83474 0.95579 0.80073 -0.15798 -0.08178 0.20061 1.17435 0.81402 0.77090 0.28159 0.81354 0.96295 0.81933 -0.11788 -0.15147 0.13877 1.17441 0.81407 0.79101 0.19211 0.89837 0.86206 0.78897 0.09529 0.09410 0.15892 1.17423 0.81412 0.74214 0.56035 0.91380 0.92012 0.83960 0.24238 0.08070 0.25407 1.17418 0.81436 0.73333 0.72098 0.98403 0.86732 0.86656 0.23393 0.13770 0.15125 1.17413 0.81434 0.72570 0.70338 0.89966 0.92499 0.93780 0.18305 0.20861 0.20600 1.17430 0.81404 0.75112 0.55610 0.92375 0.94047 0.78497 0.02485 0.15247 0.22269 1.17428 0.81405 0.74747 0.54203 0.93421 0.92160 0.79949 0.06151 0.14421 0.23563 1.17436 0.81399 0.75514 0.56534 0.94309 0.92993 0.75524 0.12145 0.12292 0.20098 1.17435 0.81401 0.75431 0.56030 0.93138 0.93811 0.76068 0.10344 0.14330 0.20457 1.17426 0.81398 0.76851 0.30569 0.80083 0.95677 0.87490 -0.06196 -0.20957 0.18141 0.51219 0.19343 0.51190 0.21372 0.51300 0.23320 0.51467 0.23986 0.51003 0.23226 0.51216 0.24693 0.50999 0.24281 0.50874 0.18379 0.51726 0.20977 0.50956 0.19782 0.51056 0.19979 -7.8217 -4.9539 1.4022 9.3640 -114.8904 -100.5502 -97.2537 14.2564 0.2626 -0.5125 -10.6589 3.6812 6.9777 14.2564 0.2626 -0.5125 -253.9042 -24.4367 -1.2356 8.5562 -10.0694 -1.1689 9.4299 2.1837 5.5383 2.1382 -5971.3024 -1046.0848 -217.0628 49.3720 80.2942 49.6325 18.3930 -11.3411 0.2286 -1094.6626 -909.9761 -196.3658 -36.4782 0.1406 -5.9094 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 0 222.1359999999999 AuxInfo=1/0/N:12,11,13,14,15,16,10,7,8,17,9,5,4,6,1,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28O1O1O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;s5;s4;s1s4;s7s9;s5;s7;s8;s8;s13;s14;s6s15s16;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.916347 0.000000 7.551361 2.283789 0.000000 2.409837 6.404182 6.411194 0.000000 3.571916 7.427033 7.063207 1.433725 0.000000 6.577965 1.293661 1.294959 5.695780 6.557344 0.000000 3.560937 8.621176 8.365086 2.280061 1.412724 7.811993 0.000000 3.019459 5.022379 5.021036 1.415130 2.476079 4.280811 3.602047 0.000000 1.261738 7.194518 7.482307 1.467398 2.367697 6.649957 2.322645 2.563748 0.000000 2.487555 8.522421 8.585691 2.302770 2.294200 7.871393 1.381703 3.649773 1.457243 0.000000 4.766330 7.605347 7.076462 2.480341 1.484344 6.685777 2.515280 3.102390 3.633066 3.582062 0.000000 5.001483 9.939566 9.479605 3.710442 2.529388 9.049365 1.501575 4.956235 3.793741 2.605344 3.054750 0.000000 2.971499 4.183447 4.809699 2.445004 3.749379 3.779658 4.719027 1.424370 3.087280 4.449461 4.307753 6.153130 0.000000 4.317357 4.803822 4.176047 2.472489 2.907641 3.773482 4.197589 1.424722 3.747933 4.575028 3.229054 5.320962 2.468040 0.000000 4.237900 2.780320 3.654780 3.728814 4.908386 2.494565 5.996919 2.445965 4.451013 5.803156 5.293829 7.388909 1.403604 2.834347 0.000000 5.274393 3.650725 2.773151 3.750025 4.301922 2.490114 5.598435 2.451043 4.936330 5.903623 4.458855 6.713556 2.842949 1.403508 2.466751 0.000000 5.228760 2.376569 2.376857 4.220760 5.115055 1.475072 6.350614 2.805770 5.205462 6.406821 5.338952 7.616059 2.433518 2.427950 1.414076 1.413145 0.000000 2.903300 9.407620 9.558126 3.351068 3.344071 8.812852 2.211398 4.656885 2.246264 1.086464 4.584067 2.998488 5.332674 5.606294 6.686988 6.911134 7.363159 0.000000 5.118715 6.792986 6.119803 2.733283 2.129544 5.817444 3.420056 2.813016 4.116781 4.366274 1.099990 4.063876 3.978586 2.588666 4.722342 3.627111 4.560868 5.423730 0.000000 5.619617 8.500079 7.755222 3.391162 2.107312 7.501379 2.755342 4.060210 4.412275 4.048908 1.101012 2.730492 5.342511 3.967262 6.289033 5.170625 6.201222 4.945496 1.784208 0.000000 4.844558 7.913679 7.620071 2.829642 2.154176 7.117340 2.885116 3.539870 3.796457 3.768397 1.107562 3.395798 4.495203 3.954880 5.540024 5.108126 5.781076 4.698034 1.796238 1.804493 0.000000 5.236701 10.732907 10.363014 4.412082 3.426703 9.887509 2.138664 5.726611 4.147213 2.749981 4.116318 1.101000 6.838434 6.194743 8.123761 7.592352 8.439986 2.719696 5.131530 3.827819 4.368883 0.000000 5.557615 10.294099 9.849630 4.140686 2.931179 9.417886 2.174381 5.366833 4.353803 3.274321 2.956364 1.106497 6.519103 5.750200 7.752024 7.117518 7.996365 3.683540 4.026152 2.521065 3.012082 1.780715 0.000000 5.646980 10.013372 9.309040 4.119138 2.802284 9.022939 2.166144 5.177989 4.423115 3.366478 3.203182 1.105096 6.495933 5.249536 7.617705 6.589580 7.646130 3.819685 4.053899 2.613487 3.813054 1.786885 1.787178 0.000000 2.390021 4.851530 5.783598 2.659069 4.063264 4.666892 4.783998 2.178373 2.826897 4.255998 4.717668 6.256751 1.091161 3.451879 2.175195 3.933862 3.430502 5.007130 4.593722 5.780106 4.710284 6.825943 6.591677 6.764702 0.000000 4.787769 5.773735 4.836698 2.710675 2.591298 4.656061 3.839298 2.184334 3.990408 4.482485 2.851530 4.733419 3.455611 1.093851 3.926602 2.169088 3.422863 5.503362 2.285389 3.326177 3.796757 5.643491 5.197085 4.474631 4.349757 0.000000 4.714837 2.437515 3.979394 4.622000 5.880863 2.693958 6.897459 3.446632 5.153538 6.570089 6.265608 8.324746 2.180419 3.926881 1.092912 3.446722 2.169825 7.380352 5.718093 7.292616 6.402813 9.014963 8.666959 8.619401 2.529488 5.018976 0.000000 6.284078 3.971978 2.426875 4.651700 4.978440 2.687575 6.280844 3.452762 5.875735 6.722510 5.002016 7.250787 3.935450 2.184106 3.446956 1.093029 2.169278 7.730489 4.087593 5.544404 5.745594 8.159452 7.654169 6.973620 5.026359 2.524103 4.332104 0.000000 1.2003702 0.2278972 0.1993792 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= 187 187 187 187 187 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 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= 7750 NPrTT= 40293 LenC2= 6872 LenP2D= 23004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.09D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -814.068490665233 -814.103653132993 -0.035162467759 -811.813953019976 2.289700113017 -814.281124806127 -2.467171786151 -814.486446772612 -0.205321966485 -814.465229038819 0.021217733793 -814.448417881345 0.016811157474 -814.549834647063 -0.101416765719 -814.551321229070 -0.001486582006 -814.551651008273 -0.000329779203 -814.551698714844 -0.000047706571 -814.551699476391 -0.000000761547 -814.551708275201 -0.000008798810 -814.551681701661 0.000026573540 -814.551710389519 -0.000028687858 -814.551711920777 -0.000001531258 -814.551711956472 -0.000000035696 -814.551711970425 -0.000000013952 -814.551711985147 -0.000000014723 -814.551711985741 -0.000000000593 -814.551711985869 -0.000000000128 -814.551711985853 0.000000000015 -814.551711986 22 8.120665276775e+02 -4.222177649526e+03 1.435273428195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379742. IVT= 132654 IEndB= 132654 NGot= 2818572288 MDV= 2646786979 LenX= 2646786979 LenY= 2646749674 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07727644e+00 -1.94901020e+00 5.51655043e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.041554007 0.062072961 0.002973046 0.023601532 0.045778084 0.013072605 0.016004267 -0.049610153 -0.015171293 0.019882904 0.000175359 0.012917857 0.013689899 -0.022336168 -0.016655286 -0.001662492 0.000559474 0.000379045 -0.031159327 -0.025077684 0.000407058 -0.024412471 -0.003678085 0.001585063 -0.060942716 -0.005867998 -0.014621555 0.027921668 0.014102244 0.005678406 -0.004734329 -0.006729092 0.009112473 0.002362996 -0.007770726 0.001565088 0.005884190 0.016241852 0.007575549 0.006222778 -0.014410222 -0.005128908 -0.004727457 0.013510035 0.003299455 -0.006033133 -0.014273543 -0.003919847 -0.017954732 0.001038960 0.000723187 -0.002316949 0.005119408 -0.003279842 0.006137202 0.002668027 -0.003790622 -0.002077423 -0.003538899 -0.003171934 -0.003678216 0.000876484 0.008591982 -0.000807445 0.004094257 -0.000369141 -0.003693267 -0.006055120 0.005364073 -0.000023108 -0.007039877 -0.003715022 -0.006513683 0.002423333 -0.001190061 -0.005453351 -0.001456156 -0.001406027 0.006259810 0.000267988 -0.000009412 0.006668846 -0.001084743 -0.000815936 0.062072961 0.016279649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.577999707675 -814.578017058409 -0.000017350734 -814.578016130285 0.000000928125 -814.578017243287 -0.000001113002 -814.578017260931 -0.000000017644 -814.578017275709 -0.000000014778 -814.578017276549 -0.000000000840 -814.578017276873 -0.000000000324 -814.578017276877 -0.000000000003 -814.578017276871 0.000000000005 -814.578017277 10 8.108921627492e+02 -4.192222837513e+03 1.421162737067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379742. IVT= 132654 IEndB= 132654 NGot= 2818572288 MDV= 2646786979 LenX= 2646786979 LenY= 2646749674 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792407 -18.792142 -18.747863 -14.203688 -14.100435 -14.093760 -10.015476 -9.987646 -9.985946 -9.972413 -9.967146 -9.941892 -9.939998 -9.938302 -9.936067 -9.931982 -9.921659 -1.100519 -0.999318 -0.945004 -0.943448 -0.842817 -0.805460 -0.766582 -0.737931 -0.711438 -0.692853 -0.658749 -0.634625 -0.595957 -0.567707 -0.556003 -0.529875 -0.505405 -0.486422 -0.470825 -0.461365 -0.452229 -0.447813 -0.422645 -0.421781 -0.419539 -0.414746 -0.407376 -0.404015 -0.394165 -0.387890 -0.381039 -0.378600 -0.360700 -0.352001 -0.335762 -0.312363 -0.288140 -0.264120 -0.256033 -0.250358 -0.237031 -0.231036 -0.221569 -0.203674 -0.132481 -0.078057 -0.065788 -0.041390 0.016743 0.034099 0.054749 0.059175 0.064868 0.075691 0.085992 0.094856 0.102564 0.117387 0.118052 0.119579 0.127254 0.134735 0.142907 0.147494 0.155593 0.161655 0.169033 0.173940 0.182221 0.190890 0.197567 0.208187 0.212455 0.223392 0.237754 0.246626 0.253167 0.262123 0.269567 0.276878 0.301936 0.306598 0.313793 0.320896 0.324404 0.329581 0.332693 0.344399 0.351104 0.358690 0.364595 0.376211 0.380353 0.386071 0.393360 0.403693 0.416349 0.421085 0.424451 0.437746 0.448184 0.462165 0.465483 0.476551 0.491814 0.512194 0.532942 0.538038 0.547192 0.561269 0.586355 0.593275 0.609133 0.630341 0.633305 0.652390 0.671869 0.676669 0.688627 0.704782 0.721071 0.737054 0.753368 0.781213 0.815455 0.834216 0.837500 0.845064 0.858402 0.883204 0.895385 0.902280 0.921237 0.933024 0.948330 0.959817 0.983779 1.005422 1.019717 1.035552 1.047924 1.055309 1.074453 1.094871 1.101695 1.156516 1.199737 1.238138 1.266539 1.290789 1.331555 1.357206 1.432283 1.454804 1.510633 1.559901 1.683720 1.750191 22.254261 22.341141 22.466334 22.520392 22.522735 22.546441 22.589103 22.596394 22.679589 22.691044 22.744938 31.349759 31.457447 31.512124 41.455796 41.552738 41.562613 29.116894 29.117007 29.117364 22.046888 22.047350 22.045155 15.957332 15.956337 15.956550 15.954539 15.956843 15.954265 15.954348 15.954224 15.955815 15.954178 15.953254 2.490628 1.927100 2.815951 2.577514 1.784194 1.757832 1.646356 1.791124 1.633302 1.618517 1.701223 1.966223 1.471161 1.846807 1.722008 1.381880 1.568681 2.266844 1.440455 1.693268 1.389650 1.675430 1.725711 1.357164 1.582809 1.301972 1.203264 1.179521 1.283645 1.387140 1.374322 1.598227 2.154894 1.213581 1.419551 1.703697 1.368655 1.856600 1.773548 2.381343 1.561123 2.559483 2.308023 1.987317 2.430644 1.890124 1.465320 1.903927 1.986894 2.418165 1.262238 2.240981 1.724816 1.993315 1.172104 1.789017 1.348578 1.235503 1.539443 1.328394 1.400210 1.611972 1.408988 1.494298 1.935196 2.037218 1.462849 1.976664 1.916269 1.373327 1.496671 1.459805 1.357727 1.977963 1.729051 1.669677 1.460147 1.872117 1.982985 1.448367 2.076446 1.723302 1.594052 1.559798 1.577656 1.707740 1.933474 1.810040 1.779730 1.774688 1.659776 1.841252 2.045807 1.780567 2.169574 2.243763 1.723051 2.028936 2.827606 1.799108 1.805419 2.044798 2.293131 2.056506 2.643729 1.995367 2.268007 2.550217 2.327102 2.521442 2.138305 3.174274 2.627764 2.536633 1.995201 2.376727 2.389790 2.607012 2.402547 2.302341 2.351256 2.341463 2.260584 2.582892 2.339331 2.828585 2.493172 2.682609 2.635400 2.604424 2.661623 2.817647 2.806734 2.922389 2.884618 2.951570 2.782931 2.830061 2.863558 2.743907 2.953569 2.629124 2.732232 2.756804 2.609185 2.689032 2.607012 2.666850 2.635315 2.845008 2.970827 3.770860 4.106724 3.057856 4.292566 4.754957 5.176835 5.364544 57.409248 57.409030 57.404222 57.394341 57.412129 57.406717 57.388766 57.392181 57.390360 57.399050 57.383152 80.067450 80.085029 80.056454 105.851893 105.844074 105.838599 8.108921627492D+02 PT2831.400S 2017-08-27T23:09:33.000+02:00 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 O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.215889 -0.206592 -0.210972 -0.232238 -0.118966 0.027309 0.449957 0.493896 0.130703 -0.541523 -0.683648 -0.777646 -0.344752 -0.374484 -0.382446 -0.384450 0.395187 0.294385 0.274377 0.253795 0.245468 0.257704 0.240909 0.247202 0.307473 0.272968 0.292619 0.289655 0.00000 -14.09376 -10.01548 -9.98765 -9.98595 -9.97241 -9.96715 -9.94189 -9.94000 -9.93830 -9.93607 -9.93198 -9.92166 -1.10052 -0.99932 -0.94500 -0.94345 -0.84282 -0.80546 -0.76658 -0.73793 -0.71144 -0.69285 -0.65875 -0.63463 -0.59596 -0.56771 -0.55600 -0.52987 -0.50540 -0.48642 -0.47083 -0.46136 -0.45223 -0.44781 -0.42264 -0.42178 -0.41954 -0.41475 -0.40738 -0.40401 -0.39417 -0.38789 -0.38104 -0.37860 -0.36070 -0.35200 -0.33576 -0.31236 -0.28814 -0.26412 -0.25603 -0.25036 -0.23703 -0.23104 -0.22157 -0.20367 -0.13248 -0.07806 -0.06579 -0.04139 0.01674 0.03410 0.05475 0.05918 0.06487 0.07569 0.08599 0.09486 0.10256 0.11739 0.11805 0.11958 0.12725 0.13474 0.14291 0.14749 0.15559 0.16166 0.16903 0.17394 0.18222 0.19089 0.19757 0.20819 0.21246 0.22339 0.23775 0.24663 0.25317 0.26212 0.26957 0.27688 0.30194 0.30660 0.31379 0.32090 0.32440 0.32958 0.33269 0.34440 0.35110 0.35869 0.36459 0.37621 0.38035 0.38607 0.39336 0.40369 0.41635 0.42108 0.42445 0.43775 0.44818 0.46217 0.46548 0.47655 0.49181 0.51219 0.53294 0.53804 0.54719 0.56127 0.58635 0.59327 0.60913 0.63034 0.63330 0.65239 0.67187 0.67667 0.68863 0.70478 0.72107 0.73705 0.75337 0.78121 0.81545 0.83422 0.83750 0.84506 0.85840 0.88320 0.89538 0.90228 0.92124 0.93302 0.94833 0.95982 0.98378 1.00542 1.01972 1.03555 1.04792 1.05531 1.07445 1.09487 1.10169 1.15652 1.19974 1.23814 1.26654 1.29079 1.33156 1.35721 1.43228 1.45480 1.51063 1.55990 1.68372 1.75019 22.25426 22.34114 22.46633 22.52039 22.52274 22.54644 22.58910 22.59639 22.67959 22.69104 22.74494 31.34976 31.45745 31.51212 41.45580 41.55274 41.56261 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79241 -18.79214 -18.74786 -14.20369 -14.10044 -14.09376 -10.01548 -9.98765 -9.98595 -9.97241 -9.96715 -9.94189 -9.94000 -9.93830 -9.93607 -9.93198 -9.92166 -1.10052 -0.99932 -0.94500 -0.94345 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13252 0.85917 0.97478 0.85809 1.24434 1.05077 1.08152 0.40242 0.24647 0.39421 1.13276 0.85883 0.99082 0.93006 1.23087 1.01589 1.03924 0.37937 0.27598 0.36029 1.13276 0.85884 0.99024 0.92985 1.29863 0.95624 1.03192 0.41796 0.24586 0.35726 1.15930 0.83083 0.82721 0.78164 0.94710 0.90081 1.18628 0.11499 0.09274 0.43408 1.15936 0.83085 0.83655 0.77416 0.94945 0.94781 1.11366 0.10790 0.11465 0.30128 1.15966 0.83047 0.89398 0.64712 1.00473 0.94398 0.96017 0.17530 0.08367 0.28087 1.17445 0.81411 0.77436 0.28321 0.82279 0.93051 0.79145 -0.14972 -0.07405 0.18969 1.17439 0.81407 0.76865 0.33170 0.81333 0.94099 0.81769 -0.12419 -0.11294 0.11512 1.17455 0.81407 0.79366 0.20826 0.88487 0.83010 0.77555 0.08399 0.08501 0.15956 1.17425 0.81419 0.74130 0.56401 0.91167 0.89951 0.85023 0.22067 0.07365 0.26913 1.17424 0.81434 0.73419 0.72884 0.97851 0.86043 0.85312 0.22055 0.13988 0.15037 1.17416 0.81437 0.72383 0.71426 0.89541 0.91557 0.93567 0.18644 0.20313 0.21365 1.17435 0.81406 0.75276 0.56788 0.91780 0.92201 0.78336 0.03342 0.14971 0.21961 1.17433 0.81409 0.74787 0.55030 0.92758 0.90254 0.80151 0.06146 0.15022 0.22243 1.17439 0.81403 0.75525 0.57281 0.93961 0.90834 0.76498 0.11550 0.11756 0.19998 1.17438 0.81404 0.75433 0.57004 0.92597 0.91559 0.77334 0.09549 0.14006 0.20176 1.17437 0.81402 0.76651 0.36283 0.77349 0.93865 0.86911 -0.07281 -0.17472 0.16012 0.50827 0.20874 0.51095 0.21636 0.51079 0.23755 0.50835 0.24414 0.50712 0.23607 0.50591 0.24767 0.50544 0.24735 0.50616 0.19429 0.51302 0.21727 0.50615 0.20581 0.50661 0.20628 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 O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.244310 -0.214108 -0.219561 -0.274987 -0.135666 0.020056 0.443181 0.461193 0.190376 -0.518623 -0.654481 -0.776497 -0.334958 -0.352325 -0.362437 -0.364989 0.388423 0.282987 0.272695 0.251661 0.247510 0.256810 0.246423 0.247214 0.299551 0.269709 0.288047 0.287107 0.00000 -3.37893432e+00 -2.00441662e+00 5.78392403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5884 -5.0947 1.4701 10.0935 -112.0622 -101.1345 -97.6272 14.7451 -0.4236 0.4994 -8.4543 2.4735 5.9808 14.7451 -0.4236 0.4994 -267.9192 -27.3519 1.5310 4.3257 -13.4985 -3.1322 7.9653 1.6508 8.3354 2.4915 -5967.5397 -1077.8461 -246.7348 73.9208 46.6285 47.3310 29.8286 -36.8458 2.6013 -1085.1635 -924.3224 -203.0731 -43.1486 -10.8161 -9.0677 0 -814.5780173 5.029E-9 5.883E-5 -6.2855523,1.8389854,4.4465669,10.9626511,-0.3149414,0.3712844 C01 [X(C11H11N3O3)] -3.3789343 -2.0044166 0.5783924 @ -0.000089793 -0.000175946 -0.000005659 -0.000092001 -0.000140365 -0.000064633 -0.000058227 0.000139024 0.000047942 0.000123927 0.000026424 -0.000015433 -0.000094189 -0.000009872 -0.000148003 0.000099521 0.000000600 0.000024807 -0.000003457 0.000093509 -0.000052727 0.000011019 -0.000009189 0.000020419 0.000089174 0.000184940 0.000030943 -0.000012778 -0.000011353 0.000065393 0.000010130 -0.000111496 0.000217327 0.000025086 -0.000005244 -0.000010968 0.000007126 -0.000015201 -0.000019260 0.000052014 -0.000015231 -0.000014467 -0.000015930 0.000031336 0.000010017 -0.000014452 -0.000003577 0.000002898 0.000020610 -0.000013139 -0.000012866 -0.000017309 -0.000040107 -0.000008913 -0.000016840 0.000008949 -0.000012324 0.000012544 0.000011471 -0.000015283 0.000004629 0.000014577 -0.000052381 -0.000005118 -0.000021004 -0.000005874 -0.000004361 0.000028609 0.000005021 -0.000004037 0.000010445 0.000015017 -0.000012976 0.000000899 -0.000002910 -0.000030118 0.000024549 0.000006322 0.000008738 -0.000015914 -0.000008709 0.000007069 0.000012307 0.000004304 222.1359999999999 AuxInfo=1/0/N:12,11,13,14,15,16,10,7,8,17,9,5,4,6,1,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28O1O1O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;s5;s4;s1s4;s7s9;s5;s7;s8;s8;s13;s14;s6s15s16;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000121736 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:12,11,13,14,15,16,10,7,8,17,9,5,4,6,1,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28O1O1O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;s5;s4;s1s4;s7s9;s5;s7;s8;s8;s13;s14;s6s15s16;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22227.inp" -scrdir="/scratch/" chk=000121736-Freq.chk nprocshared=12 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 000121736 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 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| 0.000218 0.000059 0.022676 0.004441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.175039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.5899430744 192 452 192 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 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 0 222.1359999999999 AuxInfo=1/0/N:12,11,13,14,15,16,10,7,8,17,9,5,4,6,1,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28O1O1O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;s5;s4;s1s4;s7s9;s5;s7;s8;s8;s13;s14;s6s15s16;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.916347 0.000000 7.551361 2.283789 0.000000 2.409838 6.404181 6.411194 0.000000 3.571916 7.427033 7.063208 1.433725 0.000000 6.577966 1.293661 1.294959 5.695780 6.557345 0.000000 3.560937 8.621176 8.365087 2.280062 1.412724 7.811994 0.000000 3.019459 5.022379 5.021036 1.415129 2.476079 4.280811 3.602047 0.000000 1.261737 7.194518 7.482307 1.467399 2.367697 6.649958 2.322645 2.563748 0.000000 2.487554 8.522420 8.585691 2.302769 2.294200 7.871393 1.381702 3.649772 1.457242 0.000000 4.766329 7.605347 7.076462 2.480340 1.484343 6.685777 2.515280 3.102390 3.633066 3.582061 0.000000 5.001483 9.939566 9.479605 3.710442 2.529387 9.049365 1.501575 4.956235 3.793741 2.605344 3.054750 0.000000 2.971499 4.183447 4.809699 2.445005 3.749380 3.779658 4.719028 1.424371 3.087281 4.449461 4.307753 6.153131 0.000000 4.317358 4.803821 4.176046 2.472489 2.907642 3.773482 4.197590 1.424723 3.747933 4.575027 3.229054 5.320962 2.468041 0.000000 4.237900 2.780320 3.654780 3.728814 4.908386 2.494565 5.996919 2.445965 4.451013 5.803155 5.293829 7.388908 1.403604 2.834346 0.000000 5.274393 3.650725 2.773151 3.750025 4.301923 2.490114 5.598435 2.451043 4.936330 5.903622 4.458855 6.713556 2.842950 1.403508 2.466751 0.000000 5.228760 2.376569 2.376857 4.220760 5.115055 1.475073 6.350614 2.805769 5.205462 6.406821 5.338951 7.616059 2.433518 2.427950 1.414075 1.413145 0.000000 2.903299 9.407620 9.558125 3.351068 3.344070 8.812852 2.211397 4.656884 2.246263 1.086464 4.584066 2.998488 5.332673 5.606294 6.686987 6.911134 7.363158 0.000000 5.118715 6.792986 6.119803 2.733282 2.129544 5.817444 3.420056 2.813016 4.116781 4.366273 1.099990 4.063875 3.978586 2.588666 4.722342 3.627112 4.560868 5.423729 0.000000 5.619617 8.500079 7.755223 3.391162 2.107312 7.501380 2.755342 4.060210 4.412275 4.048907 1.101012 2.730491 5.342512 3.967263 6.289033 5.170625 6.201222 4.945495 1.784208 0.000000 4.844559 7.913679 7.620071 2.829643 2.154176 7.117341 2.885116 3.539870 3.796458 3.768397 1.107562 3.395797 4.495203 3.954881 5.540025 5.108126 5.781077 4.698034 1.796238 1.804493 0.000000 5.236701 10.732907 10.363014 4.412083 3.426703 9.887510 2.138664 5.726612 4.147213 2.749982 4.116318 1.101000 6.838434 6.194744 8.123761 7.592352 8.439986 2.719696 5.131529 3.827818 4.368883 0.000000 5.557615 10.294100 9.849630 4.140687 2.931179 9.417887 2.174381 5.366834 4.353804 3.274321 2.956365 1.106498 6.519104 5.750201 7.752025 7.117519 7.996366 3.683541 4.026152 2.521065 3.012082 1.780715 0.000000 5.646980 10.013372 9.309040 4.119138 2.802283 9.022939 2.166145 5.177989 4.423115 3.366478 3.203182 1.105096 6.495933 5.249536 7.617705 6.589580 7.646130 3.819685 4.053899 2.613486 3.813054 1.786885 1.787179 0.000000 2.390022 4.851530 5.783598 2.659069 4.063265 4.666892 4.783998 2.178373 2.826897 4.255998 4.717667 6.256751 1.091161 3.451879 2.175195 3.933862 3.430501 5.007129 4.593722 5.780106 4.710285 6.825944 6.591678 6.764702 0.000000 4.787769 5.773736 4.836699 2.710675 2.591298 4.656061 3.839298 2.184334 3.990408 4.482484 2.851529 4.733418 3.455611 1.093851 3.926602 2.169089 3.422863 5.503361 2.285389 3.326177 3.796757 5.643491 5.197085 4.474630 4.349757 0.000000 4.714837 2.437514 3.979393 4.622000 5.880863 2.693958 6.897459 3.446632 5.153538 6.570089 6.265608 8.324746 2.180419 3.926881 1.092913 3.446722 2.169825 7.380351 5.718093 7.292617 6.402814 9.014963 8.666959 8.619401 2.529488 5.018976 0.000000 6.284078 3.971978 2.426876 4.651700 4.978440 2.687575 6.280845 3.452762 5.875735 6.722509 5.002015 7.250786 3.935450 2.184105 3.446956 1.093028 2.169278 7.730488 4.087593 5.544404 5.745594 8.159452 7.654169 6.973619 5.026358 2.524103 4.332104 0.000000 C11H11N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:12,11,13,14,15,16,10,7,8,17,9,5,4,6,1,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28O1O1O1NNNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;s5;s4;s1s4;s7s9;s5;s7;s8;s8;s13;s14;s6s15s16;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2003703 0.2278972 0.1993792 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= 7750 NPrTT= 40293 LenC2= 6872 LenP2D= 23004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.09D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -814.091920920365 -814.111397342982 -0.019476422617 -811.824571979560 2.286825363421 -814.257565340132 -2.432993360572 -814.492171818709 -0.234606478577 -813.807242429738 0.684929388972 -814.482428698379 -0.675186268642 -814.571861780441 -0.089433082062 -814.576892861169 -0.005031080728 -814.577822218731 -0.000929357562 -814.578000607472 -0.000178388741 -814.578013521050 -0.000012913578 -814.578016946455 -0.000003425405 -814.578020230937 -0.000003284482 -814.578019828378 0.000000402559 -814.578020427522 -0.000000599144 -814.578020343718 0.000000083805 -814.578020548287 -0.000000204570 -814.578020585547 -0.000000037259 -814.578020586328 -0.000000000781 -814.578020586370 -0.000000000042 -814.578020586363 0.000000000008 -814.578020586 22 8.108921724456e+02 -4.192222911311e+03 1.421162775204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175380058. IVT= 132970 IEndB= 132970 NGot= 2818572288 MDV= 2646786663 LenX= 2646786663 LenY= 2646749358 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= 18528 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 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= 9.19D-15 1.15D-09 XBig12= 1.01D+03 2.09D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.19D-15 1.15D-09 XBig12= 5.31D+02 4.88D+00. 84 vectors produced by pass 2 Test12= 9.19D-15 1.15D-09 XBig12= 1.39D+00 1.12D-01. 84 vectors produced by pass 3 Test12= 9.19D-15 1.15D-09 XBig12= 1.12D-03 4.58D-03. 67 vectors produced by pass 4 Test12= 9.19D-15 1.15D-09 XBig12= 2.49D-07 4.71D-05. 13 vectors produced by pass 5 Test12= 9.19D-15 1.15D-09 XBig12= 3.60D-11 8.33D-07. 3 vectors produced by pass 6 Test12= 9.19D-15 1.15D-09 XBig12= 1.34D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.085 -3.135 159.935 3.921 8.908 80.856 528.387 -18.154 431.602 8.147 47.779 142.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1367.800S 2017-08-27T23:11:34.000+02:00 -18.79241 -18.79214 -18.74786 -14.20369 -14.10044 -14.09376 -10.01548 -9.98764 -9.98595 -9.97241 -9.96715 -9.94189 -9.94000 -9.93830 -9.93607 -9.93198 -9.92166 -1.10052 -0.99932 -0.94500 -0.94345 -0.84282 -0.80546 -0.76658 -0.73793 -0.71144 -0.69285 -0.65875 -0.63463 -0.59596 -0.56771 -0.55600 -0.52987 -0.50541 -0.48642 -0.47082 -0.46136 -0.45223 -0.44781 -0.42264 -0.42178 -0.41954 -0.41475 -0.40738 -0.40402 -0.39417 -0.38789 -0.38104 -0.37860 -0.36070 -0.35200 -0.33576 -0.31236 -0.28814 -0.26412 -0.25603 -0.25036 -0.23703 -0.23104 -0.22157 -0.20367 -0.13248 -0.07806 -0.06579 -0.04139 0.01674 0.03409 0.05475 0.05918 0.06487 0.07569 0.08599 0.09486 0.10257 0.11739 0.11805 0.11958 0.12725 0.13473 0.14291 0.14749 0.15559 0.16166 0.16904 0.17394 0.18222 0.19089 0.19757 0.20819 0.21245 0.22339 0.23775 0.24663 0.25317 0.26212 0.26957 0.27688 0.30193 0.30660 0.31379 0.32089 0.32441 0.32958 0.33269 0.34440 0.35110 0.35869 0.36460 0.37621 0.38036 0.38608 0.39336 0.40369 0.41635 0.42108 0.42445 0.43775 0.44819 0.46217 0.46548 0.47655 0.49181 0.51219 0.53294 0.53804 0.54719 0.56127 0.58636 0.59327 0.60913 0.63034 0.63331 0.65240 0.67186 0.67667 0.68864 0.70478 0.72106 0.73705 0.75337 0.78121 0.81546 0.83421 0.83750 0.84506 0.85840 0.88321 0.89539 0.90228 0.92124 0.93303 0.94833 0.95982 0.98378 1.00542 1.01972 1.03556 1.04792 1.05531 1.07445 1.09488 1.10169 1.15652 1.19973 1.23813 1.26654 1.29079 1.33155 1.35721 1.43228 1.45481 1.51063 1.55989 1.68372 1.75018 22.25426 22.34114 22.46633 22.52039 22.52274 22.54644 22.58910 22.59640 22.67959 22.69104 22.74494 31.34976 31.45745 31.51213 41.45580 41.55274 41.56261 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 O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.244298 -0.214109 -0.219560 -0.274966 -0.135648 0.020047 0.443127 0.461185 0.190355 -0.518615 -0.654471 -0.776513 -0.334973 -0.352328 -0.362456 -0.365001 0.388472 0.282985 0.272693 0.251662 0.247512 0.256815 0.246432 0.247226 0.299559 0.269709 0.288052 0.287108 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 O O O N N N C C C C C C C C C C C -0.244298 -0.214109 -0.219560 -0.274966 -0.135648 0.020047 0.443127 0.461185 0.190355 -0.235630 0.117395 -0.026040 -0.035413 -0.082619 -0.074404 -0.077893 0.388472 0.00000 -3.41959495e+00 -1.93501958e+00 5.75648626e-01 2.78085439e+02 -3.13514229e+00 1.59935135e+02 3.92058803e+00 8.90817555e+00 8.08564380e+01 -6.3387 -0.0003 0.0002 0.0005 2.3545 4.3412 45.0073 53.2419 72.7862 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 44.9928 53.2398 72.7827 90.7193 131.6572 147.6133 153.0499 171.9026 196.8029 213.8695 233.9436 282.1852 310.1089 321.5160 353.1044 410.9119 421.8977 478.2313 498.9758 509.6856 569.6626 594.4643 598.2839 625.4365 628.1599 666.7248 688.2490 703.2782 731.4830 788.4901 805.7070 830.0662 839.4931 859.5439 966.6599 981.5742 988.4032 992.1089 1002.3199 1023.8098 1047.6931 1090.8255 1096.0361 1116.9818 1129.6453 1168.9330 1178.7690 1196.2584 1212.4668 1224.7312 1297.1623 1328.9752 1355.2170 1374.2091 1402.0082 1406.9137 1431.4656 1439.2423 1457.9906 1469.8632 1479.4180 1486.8694 1496.0940 1584.6930 1599.9558 1606.3798 1654.5671 2978.7033 2985.1770 3064.1475 3089.6865 3112.6793 3129.0416 3159.8981 3180.2540 3184.2614 3202.8716 3248.5515 5.4715 9.1170 5.3590 4.8437 1.7290 2.9738 2.0302 1.6380 1.9650 5.4314 8.3601 2.7126 4.7807 4.3555 5.9087 4.6669 3.5161 5.0226 4.3189 6.2429 4.5578 6.1442 4.0635 6.4941 5.6400 4.9040 4.2101 6.2137 5.0739 8.6310 1.4266 2.2675 1.6700 1.6092 5.7425 1.3214 1.3849 1.7242 2.5646 2.5096 1.5368 2.2716 3.1029 1.2992 1.6281 1.7467 1.4538 6.5186 2.1543 4.7282 1.3081 4.2073 8.0548 3.3684 4.7426 1.4310 3.0925 1.2989 1.0611 1.0658 1.1127 2.6816 1.0955 8.1113 6.7815 6.3346 10.7203 1.0427 1.0395 1.0969 1.0914 1.0976 1.1013 1.0891 1.0903 1.0958 1.0966 1.0992 0.0065 0.0152 0.0167 0.0235 0.0177 0.0382 0.0280 0.0285 0.0448 0.1464 0.2696 0.1273 0.2709 0.2653 0.4341 0.4643 0.3687 0.6768 0.6336 0.9555 0.8714 1.2793 0.8570 1.4967 1.3112 1.2844 1.1750 1.8107 1.5996 3.1616 0.5456 0.9205 0.6934 0.7005 3.1615 0.7501 0.7972 0.9999 1.5180 1.5499 0.9939 1.5926 2.1961 0.9550 1.2241 1.4062 1.1902 5.4961 1.8660 4.1786 1.2969 4.3782 8.7161 3.7478 5.4925 1.6688 3.7336 1.5853 1.3290 1.3567 1.4349 3.4930 1.4448 12.0013 10.2281 9.6309 17.2912 5.4506 5.4580 6.0680 6.1384 6.2655 6.3528 6.4072 6.4969 6.5464 6.6276 6.8342 0.5750 1.9955 2.0658 2.6845 1.6129 2.2902 1.6820 0.0801 0.5288 5.6674 4.8708 2.1337 2.3459 5.1233 0.3899 2.4554 8.1864 16.6820 2.7650 1.8126 6.2338 0.8115 10.6235 1.4515 16.4104 20.2206 1.4228 33.0913 5.0961 9.9080 49.5256 3.2861 13.6759 64.8168 42.6916 5.3104 3.1432 0.8840 5.9153 72.6496 11.0646 51.2323 12.9048 25.8460 90.5971 9.9944 196.0953 57.9939 45.9885 416.3559 4.8856 220.3642 106.8396 60.1428 31.5642 27.4880 18.1980 37.4837 30.9019 13.9799 14.4144 96.8383 6.5678 7.2142 16.0810 226.4377 370.3301 49.2379 19.7448 12.6688 11.3370 11.7356 7.7173 3.4153 0.9602 3.1437 1.2363 0.5291 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.01 -0.11 0.00 -0.10 0.29 0.02 0.00 0.02 0.01 0.01 -0.13 0.01 0.00 -0.04 0.01 -0.03 0.10 -0.03 0.00 0.12 0.00 0.03 -0.15 -0.04 0.01 -0.05 -0.06 0.00 0.11 0.14 -0.01 -0.07 -0.04 -0.01 0.27 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