Gaussian 09 GINC-KIMIK2034 CBGUSER 000010731 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7646.inp" -scrdir="/scratch/" chk=000010731.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010731 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 5 5 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 6 25 4 6 8 5 6 9 7 10 7 11 16 12 17 13 18 14 19 15 20 14 21 15 22 23 24 1.371 0.9707 1.412 1.4049 1.4048 1.4122 1.4049 1.4048 1.4049 1.4048 1.4048 1.4048 1.0901 1.395 1.0878 1.3951 1.0865 1.3951 1.0881 1.395 1.0882 1.3911 1.0861 1.3911 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 5 5 6 2 2 7 3 3 7 1 1 2 4 4 5 2 2 12 3 3 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 6 8 8 6 9 9 7 10 10 7 11 11 2 3 3 5 16 16 12 17 17 13 18 18 14 19 19 15 20 20 14 21 21 15 22 22 12 23 23 13 24 24 109.5899 119.3073 119.2729 121.4198 119.2997 119.2769 121.4233 119.3073 119.2784 121.4142 119.3098 119.2633 121.4269 119.3073 119.3038 121.3889 121.3869 119.3073 119.3058 120.7326 121.2801 117.9873 120.7291 122.4184 116.844 120.7291 120.5318 118.7391 120.7417 120.5206 118.7377 119.9945 119.9773 120.0282 119.9981 119.9951 120.0064 119.9924 119.9676 120.04 119.9909 119.9691 120.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 6 6 8 8 4 4 8 8 4 4 6 6 6 6 9 9 5 5 9 9 5 5 6 6 2 2 10 10 2 2 7 7 3 3 11 11 3 3 7 7 2 2 17 17 3 3 18 18 4 4 19 19 5 5 20 20 8 8 21 21 9 9 22 22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 2 3 7 10 7 10 1 3 1 3 12 17 12 17 7 11 7 11 1 2 1 2 13 18 13 18 5 16 5 16 14 19 14 19 4 16 4 16 15 20 15 20 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 24 142.6283 -37.3951 -0.0094 179.9906 180.0 0.0 179.9856 0.0096 -0.0239 180.0 -0.0095 179.994 -179.9999 0.0036 0.0001 -179.9907 179.9953 0.0045 -179.981 -0.0049 0.0239 -180.0 0.0001 178.9017 179.9952 -1.1032 0.0048 -179.994 -179.9952 0.006 0.0095 179.9938 -179.9905 -0.0062 -0.0001 179.9986 179.9904 -0.0108 -0.0094 -179.9862 -179.9999 0.0232 0.0096 -179.9952 -179.9938 0.0014 0.0 179.7577 -178.9609 0.7968 -0.0096 179.9952 -179.9941 0.0106 0.0095 -179.9344 179.9867 0.0429 0.0 179.9953 -179.9953 0.0 -0.0048 179.9391 -179.7624 0.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5705 LenP2D= 19874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.01293 0.01988 0.02000 0.02003 0.02006 0.02009 0.02017 0.02027 0.02064 0.02087 0.02087 0.02091 0.02092 0.02098 0.02168 0.02169 0.02172 0.02174 0.02177 0.02187 0.02322 0.15486 0.15818 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16055 0.16494 0.22000 0.22013 0.22499 0.22553 0.23587 0.24501 0.24566 0.24824 0.25002 0.26502 0.34800 0.35018 0.35034 0.35083 0.35185 0.35260 0.35269 0.35270 0.35345 0.37731 0.40167 0.41098 0.41625 0.41789 0.43216 0.43843 0.44581 0.44768 0.45532 0.45691 0.45789 0.45795 0.46076 0.46706 0.50703 0.51832 0.53233 RFO step: Lambda=-3.99905952D-07. 1 2 3 0.00153625 0.00000152 0.00000000 0.00000236 0.00000213 0.00000213 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 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 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 2.65372 1.86725 2.75227 2.68904 2.71796 2.75993 2.69592 2.72343 2.67723 2.72374 2.67385 2.72463 2.07192 2.63119 2.06617 2.63041 2.07760 2.62953 2.07206 2.62745 2.07201 2.71737 2.07011 2.71642 2.06958 2.07060 2.06974 1.94437 2.07206 2.08457 2.12656 2.06423 2.06910 2.14986 2.09084 2.06405 2.12829 2.09474 2.06697 2.12147 2.01862 2.13517 2.12939 2.11511 2.08516 2.08291 2.10306 2.06662 2.11351 2.11639 2.10992 2.05687 2.11265 2.06775 2.10278 2.11925 2.06312 2.10082 2.10145 2.09629 2.08545 2.09851 2.09647 2.08821 2.10058 2.09747 2.08513 2.09615 2.10143 2.08561 3.13933 -0.00243 0.00041 3.14154 -3.14091 0.00021 -3.14034 0.00142 0.00098 -3.14044 -0.00044 3.14127 3.14143 -0.00005 0.00160 -3.13990 -3.13929 0.00240 3.13936 -0.00241 -0.00297 3.13844 -0.00222 3.13744 3.14011 -0.00342 -0.00119 3.14004 3.14089 -0.00106 0.00025 3.14157 3.14136 -0.00050 0.00017 -3.14107 -3.14152 0.00043 -0.00102 3.14091 3.14066 -0.00059 0.00022 -3.14129 -3.14150 0.00018 0.00060 3.14092 -3.13911 0.00120 -0.00048 3.14122 3.14139 -0.00010 -0.00061 3.14125 3.14063 -0.00069 0.00025 -3.14145 -3.14143 0.00005 0.00085 -3.14101 -3.13947 0.00185 0.00026 0.00007 0.00008 0.00000 0.00003 -0.00001 -0.00010 -0.00002 -0.00009 0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00000 -0.00004 -0.00001 -0.00008 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00003 0.00005 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00014 -0.00015 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00004 -0.00002 -0.00007 0.00009 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00009 0.00036 0.00000 0.00007 0.00013 0.00001 -0.00002 -0.00008 0.00006 0.00003 0.00000 0.00003 0.00001 0.00001 0.00008 -0.00009 0.00000 0.00004 0.00007 0.00003 0.00004 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00009 0.00012 0.00011 0.00016 -0.00027 0.00000 -0.00009 0.00008 -0.00008 -0.00014 0.00022 0.00041 -0.00037 -0.00006 0.00004 -0.00003 -0.00001 0.00009 -0.00013 0.00003 -0.00010 -0.00036 0.00046 0.00011 -0.00005 -0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00016 0.00016 0.00001 -0.00014 0.00013 -0.00002 -0.00015 0.00017 0.00004 -0.00017 0.00012 -0.00053 -0.00183 -0.00012 -0.00012 -0.00033 -0.00032 -0.00163 -0.00032 -0.00141 -0.00010 0.00036 0.00014 0.00015 -0.00007 -0.00077 -0.00097 -0.00079 -0.00098 0.00215 0.00075 0.00216 0.00077 0.00079 0.00169 0.00078 0.00168 0.00009 0.00067 0.00009 0.00066 0.00008 0.00014 0.00008 0.00015 0.00036 -0.00021 0.00056 -0.00002 0.00044 0.00032 0.00025 0.00013 -0.00015 -0.00015 0.00008 0.00008 -0.00004 0.00047 -0.00089 -0.00038 0.00014 0.00018 0.00007 0.00011 0.00032 0.00031 0.00044 0.00044 -0.00010 -0.00014 -0.00011 -0.00014 -0.00053 -0.00052 -0.00104 -0.00103 0.00046 0.00006 -0.00001 -0.00008 0.00002 -0.00010 -0.00011 0.00001 -0.00016 0.00002 -0.00003 -0.00004 0.00001 -0.00014 0.00000 -0.00014 0.00003 -0.00016 0.00002 -0.00009 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00026 -0.00004 -0.00004 0.00008 -0.00008 0.00004 0.00003 -0.00003 -0.00001 0.00004 0.00002 -0.00004 0.00001 0.00011 -0.00020 0.00009 0.00003 0.00000 -0.00003 0.00003 -0.00023 0.00020 -0.00002 -0.00019 0.00020 0.00001 -0.00010 0.00009 -0.00001 -0.00005 0.00006 0.00000 0.00011 -0.00011 -0.00002 0.00010 -0.00008 0.00001 0.00008 -0.00009 0.00004 0.00004 -0.00008 -0.00031 0.00146 -0.00007 0.00016 -0.00002 0.00020 0.00078 -0.00098 0.00074 -0.00103 -0.00005 0.00013 -0.00001 0.00017 -0.00043 -0.00026 -0.00099 -0.00082 -0.00066 0.00122 -0.00007 0.00181 0.00092 0.00131 0.00033 0.00072 0.00084 0.00025 0.00061 0.00001 -0.00027 0.00006 -0.00003 0.00029 -0.00059 0.00000 -0.00076 -0.00017 0.00027 0.00003 0.00044 0.00020 -0.00004 -0.00009 -0.00023 -0.00028 -0.00044 0.00008 -0.00082 -0.00030 0.00017 0.00018 -0.00016 -0.00015 0.00021 0.00007 0.00046 0.00031 -0.00002 -0.00002 0.00003 0.00003 -0.00014 0.00001 -0.00066 -0.00052 0.00049 0.00014 0.00035 -0.00008 0.00009 0.00003 -0.00010 -0.00002 -0.00024 0.00007 0.00000 -0.00005 0.00004 -0.00013 0.00001 -0.00006 -0.00006 -0.00016 0.00005 -0.00002 0.00003 0.00007 0.00001 -0.00005 0.00002 0.00001 0.00002 0.00027 -0.00007 -0.00013 0.00020 0.00004 0.00020 -0.00024 -0.00003 -0.00009 0.00012 -0.00005 -0.00017 0.00022 0.00053 -0.00056 0.00003 0.00007 -0.00003 -0.00004 0.00012 -0.00036 0.00024 -0.00012 -0.00054 0.00066 0.00012 -0.00015 0.00004 0.00003 -0.00006 0.00004 0.00000 -0.00005 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00007 0.00008 0.00008 -0.00012 0.00004 -0.00084 -0.00038 -0.00019 0.00004 -0.00035 -0.00012 -0.00084 -0.00130 -0.00067 -0.00113 0.00031 0.00027 0.00014 0.00010 -0.00121 -0.00123 -0.00178 -0.00180 0.00149 0.00198 0.00209 0.00258 0.00171 0.00299 0.00111 0.00239 0.00093 0.00092 0.00069 0.00068 -0.00019 0.00020 0.00005 0.00044 -0.00023 -0.00021 -0.00020 -0.00018 0.00072 0.00036 0.00069 0.00033 -0.00020 -0.00024 -0.00015 -0.00020 -0.00048 0.00056 -0.00172 -0.00069 0.00031 0.00035 -0.00009 -0.00004 0.00053 0.00038 0.00089 0.00075 -0.00012 -0.00016 -0.00007 -0.00012 -0.00066 -0.00052 -0.00170 -0.00155 2.65422 1.86739 2.75262 2.68896 2.71805 2.75997 2.69582 2.72342 2.67699 2.72381 2.67385 2.72458 2.07196 2.63106 2.06618 2.63035 2.07754 2.62937 2.07211 2.62743 2.07205 2.71744 2.07012 2.71637 2.06960 2.07061 2.06976 1.94464 2.07199 2.08444 2.12676 2.06426 2.06930 2.14962 2.09081 2.06396 2.12841 2.09469 2.06680 2.12169 2.01915 2.13461 2.12943 2.11519 2.08513 2.08286 2.10318 2.06626 2.11375 2.11628 2.10938 2.05753 2.11276 2.06760 2.10282 2.11927 2.06306 2.10085 2.10145 2.09624 2.08549 2.09849 2.09644 2.08826 2.10057 2.09740 2.08521 2.09623 2.10131 2.08565 3.13850 -0.00280 0.00023 3.14158 -3.14126 0.00009 -3.14118 0.00013 0.00031 -3.14157 -0.00013 3.14154 3.14157 0.00006 0.00040 -3.14113 -3.14106 0.00059 3.14085 -0.00043 -0.00088 3.14102 -0.00051 3.14043 3.14122 -0.00103 -0.00026 3.14096 3.14158 -0.00038 0.00006 -3.14142 3.14141 -0.00007 -0.00006 -3.14128 3.14147 0.00025 -0.00031 3.14127 3.14135 -0.00026 0.00002 -3.14152 3.14153 -0.00001 0.00012 3.14148 -3.14084 0.00052 -0.00017 3.14157 3.14130 -0.00014 -0.00009 -3.14155 3.14152 0.00005 0.00013 3.14158 -3.14151 -0.00006 0.00019 -3.14153 -3.14117 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000038 0.009102 0.001536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.767336e-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 1 1 2 2 2 3 3 3 4 4 5 5 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 6 25 4 6 8 5 6 9 7 10 7 11 16 12 17 13 18 14 19 15 20 14 21 15 22 23 24 1.4043 0.9881 1.4564 1.423 1.4383 1.4605 1.4266 1.4412 1.4167 1.4413 1.4149 1.4418 1.0964 1.3924 1.0934 1.392 1.0994 1.3915 1.0965 1.3904 1.0965 1.438 1.0955 1.4375 1.0952 1.0957 1.0953 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 6 5 5 6 2 2 7 3 3 7 1 1 2 4 4 5 2 2 12 3 3 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 6 8 8 6 9 9 7 10 10 7 11 11 2 3 3 5 16 16 12 17 17 13 18 18 14 19 19 15 20 20 14 21 21 15 22 22 12 23 23 13 24 24 111.4042 118.7201 119.4373 121.8427 118.2714 118.551 123.1776 119.7963 118.2615 121.9422 120.0199 118.4288 121.5513 115.6584 122.3364 122.0052 121.1871 119.4711 119.3419 120.4963 118.4084 121.0953 121.2603 120.8895 117.8501 121.0458 118.4736 120.4806 121.4239 118.2082 120.3679 120.4044 120.1083 119.4873 120.2355 120.119 119.6454 120.3546 120.1763 119.4691 120.1004 120.4032 119.4964 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 25 25 6 6 8 8 4 4 8 8 4 4 6 6 6 6 9 9 5 5 9 9 5 5 6 6 2 2 10 10 2 2 7 7 3 3 11 11 3 3 7 7 2 2 17 17 3 3 18 18 4 4 19 19 5 5 20 20 8 8 21 21 9 9 22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 2 3 7 10 7 10 1 3 1 3 12 17 12 17 7 11 7 11 1 2 1 2 13 18 13 18 5 16 5 16 14 19 14 19 4 16 4 16 15 20 15 20 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 179.8705 -0.1391 0.0237 179.9968 -179.9609 0.0122 -179.928 0.0816 0.0562 -179.9342 -0.0254 179.9815 179.9905 -0.0026 0.0919 -179.9029 -179.8679 0.1372 179.8718 -0.1384 -0.1703 179.8195 -0.1274 179.762 179.9149 -0.1958 -0.0683 179.9112 179.9597 -0.0609 0.0142 -180.0014 179.9867 -0.0289 0.0097 -179.9698 180.0044 0.0249 -0.0586 179.9611 179.9466 -0.0336 0.0124 -179.9824 180.0053 0.0105 0.0346 179.9615 -179.858 0.0689 -0.0277 179.9784 179.9882 -0.0057 -0.0352 -180.0195 179.9447 -0.0397 0.0144 180.0083 -179.9908 0.0031 0.0488 -179.9667 -179.8785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395645 0.000000 2.395559 2.450200 0.000000 3.680574 1.412000 2.827986 0.000000 3.680635 2.827900 1.412200 2.450100 0.000000 1.371000 1.404920 1.404871 2.430969 2.431005 0.000000 4.158400 2.430969 2.431055 1.404920 1.404784 2.787400 0.000000 2.808342 1.404791 3.739215 2.430429 4.232623 2.450500 3.710807 0.000000 2.808293 3.739252 1.404791 4.232710 2.430652 2.450500 3.710882 4.901000 0.000000 4.826068 2.430465 4.232673 1.404752 3.739037 3.710816 2.450400 2.785900 5.637430 0.000000 4.826032 4.232661 2.430516 3.739233 1.404829 3.710807 2.450500 5.637418 2.785900 4.900900 0.000000 4.203293 2.433623 4.883812 2.808311 5.080847 3.724724 4.213175 1.395032 6.148889 2.412845 6.456295 0.000000 4.203293 4.883811 2.433623 5.080916 2.808448 3.724724 4.213175 6.148877 1.395082 6.456232 2.412708 7.317400 0.000000 5.035848 2.808361 5.080971 2.433622 4.883711 4.213224 3.724705 2.412795 6.456359 1.395119 6.148866 1.391100 7.448456 0.000000 5.035848 5.080943 2.808411 4.883811 2.433723 4.213224 3.724705 6.456327 2.412882 6.148778 1.394982 7.448456 1.391100 7.317400 0.000000 5.248500 3.416971 3.417065 2.159037 2.158898 3.877500 1.090100 4.586257 4.586342 2.682220 2.682352 4.847064 4.847065 4.072314 4.072314 0.000000 2.504832 2.177960 4.115615 3.427394 4.893062 2.715360 4.604203 1.087767 5.057299 3.873188 6.276469 2.133911 6.401073 3.384312 6.919085 5.552697 0.000000 2.526612 4.134210 2.188687 4.908026 3.433456 2.734313 4.614016 5.077956 1.086483 6.292073 3.871099 6.421204 2.120282 6.937252 3.374787 5.560385 4.998832 0.000000 5.799736 3.422856 4.882740 2.170292 4.102882 4.597110 2.702490 3.873773 6.265700 1.088060 5.043431 3.389974 6.906616 2.142424 6.387441 2.474202 4.960821 7.030737 0.000000 5.799779 4.882751 3.422986 4.103106 2.170325 4.597163 2.702582 6.265717 3.873873 5.043409 1.088160 6.906705 3.389939 6.387537 2.142368 2.474302 7.017116 4.958659 4.948500 0.000000 4.845468 3.415742 5.848429 3.894384 6.140227 4.601601 5.299237 2.154005 7.051182 3.397632 7.524782 1.086074 8.275567 2.151009 8.481290 5.916928 2.448238 7.216329 4.283887 7.991776 0.000000 4.845849 5.848711 3.415978 6.140481 3.894632 4.601913 5.299349 7.051487 2.154336 7.524901 3.397451 8.275847 1.086191 8.481515 2.150874 5.916974 7.195774 2.428918 7.991814 4.283727 9.198301 0.000000 6.097696 3.894447 6.140322 3.415690 5.848257 5.299299 4.601491 3.397661 7.524828 2.153991 7.051073 2.151146 8.481239 1.086087 8.275480 4.764311 4.276279 8.022200 2.460828 7.181329 2.478300 9.526142 0.000000 6.097696 6.140291 3.894497 5.848366 3.415773 5.299299 4.601491 7.524794 3.397739 7.050975 2.153884 8.481239 2.151146 8.275480 1.086088 4.764311 8.004115 4.263687 7.181230 2.460741 9.525930 2.478002 9.197800 0.000000 0.970750 3.130884 2.498167 4.304584 3.868991 1.927293 4.576296 3.644678 2.481981 5.522849 4.835142 5.027407 3.826174 5.820034 4.820548 5.648622 3.319401 1.970734 6.449104 5.865119 5.665547 4.328708 6.885890 5.835110 0.000000 1.4609162 0.4537276 0.3463477 -9.91029 -9.90889 -9.90727 -9.90542 -9.90493 -9.90043 -9.89973 -9.89846 -9.89759 -9.89551 -0.99298 -0.81471 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79440 -9.96282 -9.91269 -9.91223 -9.91031 -9.91029 -9.90889 -9.90727 -9.90542 -9.90493 -9.90043 -9.89973 -9.89846 -9.89759 -9.89551 -0.99298 -0.81471 -0.78714 -0.73655 -0.71249 -0.68932 -0.68285 -0.63610 -0.59761 -0.56935 -0.55552 -0.54187 -0.50743 -0.48645 -0.47572 -0.43979 -0.41940 -0.41682 -0.41012 -0.39346 -0.38663 -0.37940 -0.36972 -0.35475 -0.34034 -0.33221 -0.33191 -0.31343 -0.30636 -0.29673 -0.28398 -0.27416 -0.24587 -0.23207 -0.22891 -0.16557 -0.09221 -0.03718 -0.03213 0.00834 0.02289 0.03971 0.10100 0.10766 0.11637 0.11859 0.12189 0.13632 0.13874 0.14325 0.15671 0.15809 0.17869 0.19074 0.21132 0.21944 0.22182 0.22459 0.23257 0.24631 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162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13221 0.85954 0.94348 0.88415 1.21691 1.04210 1.23030 0.39234 0.27301 0.44261 1.17421 0.81372 0.75407 0.40907 0.93163 0.93192 0.80801 -0.05140 -0.18605 0.22122 1.17419 0.81373 0.75010 0.40844 0.92866 0.93318 0.81621 -0.05982 -0.17290 0.22608 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0.52264 0.26421 0.52025 0.23097 0.52002 0.23000 0.52060 0.24382 0.52051 0.24386 0.52074 0.24543 0.52034 0.24356 0.49014 0.14918 1.1521 -0.1864 0.9501 1.5049 -73.0974 -76.1758 -92.4532 3.5185 0.7129 3.2637 7.4780 4.3997 -11.8777 3.5185 0.7129 3.2637 -0.9227 -5.8076 -0.6680 11.8934 1.3894 -0.7501 -0.2398 4.4543 9.7253 2.3582 -2723.6482 -891.5458 -103.0108 -6.5670 -1.8995 32.0463 28.3376 -0.4245 -1.1651 -603.8757 -605.7955 -192.9109 -0.2796 6.8341 -0.4386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393204 0.000000 2.480011 2.492379 0.000000 3.731635 1.456439 2.879737 0.000000 3.787987 2.873658 1.460495 2.466831 0.000000 1.404290 1.422979 1.426620 2.477471 2.478316 0.000000 4.246880 2.485757 2.490553 1.416728 1.414940 2.844280 0.000000 2.790213 1.438284 3.813652 2.499783 4.311646 2.500621 3.792350 0.000000 2.966493 3.826208 1.441180 4.319989 2.494396 2.522400 3.790626 5.023012 0.000000 4.880163 2.487295 4.320603 1.441342 3.794980 3.782215 2.499053 2.845835 5.761177 0.000000 4.972105 4.315171 2.493356 3.792663 1.441812 3.786773 2.493164 5.753308 2.835692 4.992217 0.000000 4.182549 2.457626 4.950002 2.861506 5.142950 3.766415 4.278084 1.392364 6.260881 2.454857 6.557293 0.000000 4.357679 4.961321 2.469111 5.151432 2.863042 3.788318 4.277959 6.261601 1.391951 6.565474 2.450341 7.418865 0.000000 5.059214 2.850026 5.156332 2.466248 4.933068 4.272735 3.767281 2.456225 6.574374 1.391486 6.234346 1.437971 7.550516 0.000000 5.202536 5.161298 2.863678 4.937102 2.470290 4.289648 3.764837 6.572957 2.453353 6.238628 1.390386 7.548022 1.437465 7.403348 0.000000 5.343134 3.478962 3.482491 2.176615 2.173606 3.940691 1.096412 4.673387 4.665961 2.731938 2.720373 4.920975 4.912975 4.117425 4.105906 0.000000 2.422818 2.181844 4.143440 3.482103 4.940463 2.720453 4.663581 1.093373 5.132966 3.939150 6.357528 2.169479 6.469448 3.456191 6.999516 5.621832 0.000000 2.682420 4.214802 2.216437 4.998398 3.502328 2.797550 4.698753 5.192709 1.099419 6.416668 3.934424 6.528237 2.139175 7.056850 3.437367 5.646956 5.067422 0.000000 5.856901 3.477033 4.955869 2.187848 4.134293 4.660248 2.724082 3.942318 6.368376 1.096486 5.105804 3.453966 6.992800 2.164803 6.446879 2.496889 5.035623 7.137650 0.000000 5.929869 4.943050 3.480846 4.123616 2.185304 4.659430 2.711071 6.356469 3.932146 5.097688 1.096463 6.979714 3.449645 6.436801 2.162598 2.475968 7.079546 5.030865 4.972855 0.000000 4.830251 3.452719 5.927576 3.956841 6.214995 4.657689 5.373481 2.160776 7.178765 3.438802 7.637612 1.095453 8.391922 2.195115 8.595230 5.997596 2.506595 7.340285 4.349252 8.074740 0.000000 5.020156 5.939230 3.461485 6.223215 3.958151 4.679135 5.373084 7.178505 2.160287 7.645491 3.436025 8.391167 1.095173 8.597133 2.196151 5.989259 7.279412 2.455236 8.087525 4.347390 9.330041 0.000000 6.124676 3.945629 6.228102 3.460344 5.910151 5.368415 4.656866 3.440165 7.653817 2.160928 7.149107 2.195130 8.595293 1.095713 8.372523 4.823446 4.353246 8.151759 2.498450 7.242982 2.516226 9.652946 0.000000 6.273825 6.231564 3.958829 5.911971 3.464258 5.384898 4.652662 7.651617 3.437693 7.150979 2.161970 8.591689 2.194598 8.371000 1.095258 4.808976 8.094029 4.325712 7.250421 2.498993 9.649970 2.518444 9.304750 0.000000 0.988105 3.243596 2.544041 4.462130 3.988944 1.990268 4.731407 3.775361 2.505563 5.713461 4.960418 5.167228 3.862034 5.999526 4.920547 5.814450 3.377584 1.913014 6.635935 5.998881 5.813898 4.355402 7.075910 5.938205 0.000000 1.3978947 0.4404231 0.3349070 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5683 LenP2D= 19736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.20D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -613.670257424359 -613.750264756482 -0.080007332123 -613.812495976339 -0.062231219857 -613.362459111369 0.450036864970 -613.841931226151 -0.479472114782 -613.893269685842 -0.051338459691 -613.893960679948 -0.000690994106 -613.894045755843 -0.000085075895 -613.894078443639 -0.000032687796 -613.894079469613 -0.000001025974 -613.893917967332 0.000161502281 -613.893918376450 -0.000000409118 -613.893917939434 0.000000437016 -613.893918463325 -0.000000523891 -613.893918479469 -0.000000016144 -613.893918479801 -0.000000000332 -613.893918479928 -0.000000000127 -613.893918479927 0.000000000001 -613.893918479937 -0.000000000010 -613.893918480 19 6.118157550547e+02 -3.208373228976e+03 1.092719492871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.53254094e-01 -7.33290824e-02 3.73807447e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019377710 0.020323398 -0.003891862 0.004906047 0.024206677 -0.002858309 -0.005199545 0.016489552 0.000213019 0.017390068 -0.021747045 -0.001025534 -0.016199194 -0.021861976 0.000314401 0.001379363 -0.013073652 0.001608627 0.000215740 -0.010042445 -0.000046226 -0.027812920 0.013030396 0.000296147 0.027685904 0.007166210 0.000100184 -0.027709526 -0.009004659 0.000174239 0.027026549 -0.008458125 0.000039942 0.004252606 0.030014997 0.000132460 -0.003069160 0.030208626 0.000854368 0.003888805 -0.032237311 -0.000091261 -0.003414649 -0.031915138 -0.000013055 0.000090710 -0.004237865 0.000038657 0.005053993 0.004111716 -0.000080027 -0.001929899 0.007004634 -0.001653808 0.002840574 -0.005385803 -0.000076063 -0.002799133 -0.005280225 0.000039427 -0.005030814 0.003874947 0.000053139 0.005006286 0.003767099 -0.000157955 -0.005327910 -0.003892991 -0.000026503 0.005266370 -0.003581845 -0.000059533 0.012867446 0.010520826 0.006115524 0.032237311 0.012392851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.910167650072 -613.910294173589 -0.000126523517 -613.910294255899 -0.000000082310 -613.910187698001 0.000106557897 -613.910187067960 0.000000630041 -613.910188070618 -0.000001002658 -613.910188135719 -0.000000065101 -613.910188251031 -0.000000115313 -613.910188252752 -0.000000001721 -613.910188252861 -0.000000000109 -613.910188252880 -0.000000000019 -613.910188253 11 6.107619615753e+02 -3.177502503711e+03 1.077913707650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801021 -9.972758 -9.924686 -9.921902 -9.920162 -9.918405 -9.916361 -9.914345 -9.911633 -9.910911 -9.906401 -9.905015 -9.904285 -9.902407 -9.900517 -0.979906 -0.801617 -0.774947 -0.728712 -0.709015 -0.685795 -0.673572 -0.638296 -0.588962 -0.569089 -0.548456 -0.536680 -0.502762 -0.485434 -0.467416 -0.436514 -0.419850 -0.415239 -0.403370 -0.393370 -0.378199 -0.376241 -0.368332 -0.352740 -0.337096 -0.327214 -0.325756 -0.320641 -0.309821 -0.297280 -0.290239 -0.271138 -0.244444 -0.231545 -0.222454 -0.168836 -0.089532 -0.045889 -0.034229 0.005854 0.019718 0.020491 0.094780 0.097417 0.109306 0.112988 0.118205 0.129085 0.133428 0.137600 0.144771 0.152620 0.164739 0.188554 0.200143 0.211110 0.218318 0.225466 0.228521 0.240063 0.247879 0.255328 0.255978 0.267744 0.281465 0.283440 0.292524 0.314697 0.315767 0.318444 0.334408 0.344643 0.349386 0.358062 0.361364 0.363180 0.370193 0.370946 0.377587 0.380690 0.381013 0.388887 0.395959 0.409553 0.411045 0.415290 0.427745 0.431439 0.450092 0.455488 0.471713 0.478760 0.480920 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85946 0.94689 0.89790 1.13156 1.01747 1.30936 0.34315 0.26573 0.52241 1.17429 0.81381 0.74898 0.47012 0.91375 0.91115 0.80223 -0.05874 -0.20005 0.23187 1.17427 0.81384 0.74394 0.46655 0.90714 0.90925 0.81353 -0.06879 -0.23372 0.23486 1.17435 0.81378 0.75429 0.44849 0.93259 0.90656 0.76676 -0.07500 -0.41640 0.20514 1.17435 0.81378 0.75350 0.45752 0.93344 0.90169 0.77110 -0.07992 -0.39214 0.20532 1.17441 0.81374 0.76583 0.38208 0.96915 0.75063 0.81349 0.13723 0.02947 0.21348 1.17430 0.81393 0.74290 0.59981 0.91384 0.93193 0.78778 0.32477 0.22443 0.26442 1.17437 0.81402 0.75329 0.54722 0.90926 0.95641 0.74718 0.03735 0.19577 0.23677 1.17435 0.81405 0.74831 0.53350 0.91810 0.92217 0.77761 0.02871 0.15524 0.27004 1.17437 0.81400 0.75224 0.55476 0.91519 0.93719 0.76098 0.08318 0.19925 0.25269 1.17438 0.81398 0.75345 0.55730 0.91696 0.93978 0.75378 0.08599 0.19895 0.24921 1.17441 0.81415 0.75344 0.53415 0.93937 0.91003 0.75575 0.11276 -0.00696 0.25063 1.17440 0.81413 0.75300 0.54136 0.93578 0.91186 0.75739 0.11587 0.02656 0.24203 1.17442 0.81414 0.75475 0.53294 0.93913 0.91348 0.75027 0.11089 0.00051 0.24758 1.17440 0.81415 0.75367 0.53268 0.94030 0.90998 0.75654 0.10617 0.00858 0.24838 0.51530 0.24006 0.51320 0.21049 0.51906 0.29741 0.51624 0.24079 0.51610 0.23903 0.51609 0.25514 0.51607 0.25444 0.51614 0.25729 0.51581 0.25415 0.48323 0.15819 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 O C C C C C C C C C C C C C C H H H H H H H H H H -0.426232 0.192596 0.239121 0.489431 0.461368 -0.049511 -0.778119 -0.371645 -0.342075 -0.443845 -0.443803 -0.237707 -0.272379 -0.238101 -0.244855 0.244645 0.276313 0.183531 0.242967 0.244864 0.228765 0.229484 0.226565 0.230041 0.358582 0.00000 5.66884804e-01 2.20371944e-03 1.13039511e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4409 0.0056 0.0029 1.4409 -72.6620 -74.5715 -94.1146 4.6494 0.1791 0.4799 7.7874 5.8779 -13.6652 4.6494 0.1791 0.4799 0.8986 -0.2752 -6.1886 16.5146 1.8416 -1.6898 -0.1380 2.6367 -1.7504 0.4631 -2793.0917 -903.0412 -105.4924 -2.7331 -1.5507 49.3977 -6.7084 -2.8065 -12.3978 -621.4913 -628.2792 -207.2765 0.0351 1.0104 -0.3207 0 -613.9101883 7.393E-9 6.512E-5 5.7897095,4.370045,-10.1597545,3.4567235,0.1331827,0.3568249 C01 [X(C14H10O1)] 0.5668848 0.0022037 0.0011304 @ 0.000059316 0.000208418 -0.000041350 0.000069865 0.000085376 0.000045028 -0.000017087 0.000061687 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AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000010731 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31917.inp" -scrdir="/scratch/" chk=000010731-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 000010731 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000319 0.000065 0.013272 0.002916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.188831e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.9166357017 170 400 170 51 51 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 25 25 25 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 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393204 0.000000 2.480011 2.492379 0.000000 3.731635 1.456439 2.879737 0.000000 3.787987 2.873658 1.460494 2.466831 0.000000 1.404290 1.422978 1.426620 2.477471 2.478316 0.000000 4.246880 2.485757 2.490553 1.416728 1.414940 2.844280 0.000000 2.790213 1.438285 3.813653 2.499783 4.311647 2.500621 3.792351 0.000000 2.966493 3.826207 1.441179 4.319988 2.494396 2.522399 3.790625 5.023012 0.000000 4.880163 2.487295 4.320604 1.441342 3.794981 3.782215 2.499054 2.845835 5.761177 0.000000 4.972105 4.315171 2.493356 3.792663 1.441812 3.786772 2.493164 5.753308 2.835692 4.992217 0.000000 4.182548 2.457626 4.950002 2.861506 5.142951 3.766415 4.278085 1.392363 6.260880 2.454857 6.557293 0.000000 4.357679 4.961321 2.469111 5.151432 2.863042 3.788318 4.277959 6.261602 1.391951 6.565474 2.450342 7.418865 0.000000 5.059214 2.850026 5.156332 2.466248 4.933069 4.272735 3.767282 2.456225 6.574374 1.391486 6.234346 1.437971 7.550516 0.000000 5.202536 5.161298 2.863678 4.937102 2.470290 4.289648 3.764836 6.572957 2.453354 6.238628 1.390386 7.548022 1.437465 7.403348 0.000000 5.343134 3.478962 3.482491 2.176614 2.173606 3.940691 1.096412 4.673387 4.665961 2.731939 2.720373 4.920975 4.912975 4.117425 4.105906 0.000000 2.422818 2.181844 4.143440 3.482103 4.940462 2.720453 4.663580 1.093372 5.132966 3.939150 6.357528 2.169479 6.469448 3.456190 6.999516 5.621832 0.000000 2.682420 4.214801 2.216437 4.998397 3.502327 2.797550 4.698753 5.192709 1.099418 6.416668 3.934424 6.528237 2.139175 7.056850 3.437367 5.646955 5.067421 0.000000 5.856901 3.477033 4.955869 2.187849 4.134294 4.660248 2.724083 3.942319 6.368376 1.096486 5.105804 3.453967 6.992801 2.164804 6.446879 2.496889 5.035623 7.137650 0.000000 5.929868 4.943050 3.480845 4.123616 2.185304 4.659429 2.711070 6.356469 3.932146 5.097688 1.096462 6.979714 3.449645 6.436801 2.162598 2.475967 7.079546 5.030865 4.972855 0.000000 4.830252 3.452720 5.927576 3.956841 6.214996 4.657690 5.373481 2.160776 7.178765 3.438802 7.637612 1.095452 8.391922 2.195115 8.595230 5.997596 2.506595 7.340284 4.349252 8.074740 0.000000 5.020156 5.939230 3.461485 6.223215 3.958151 4.679134 5.373084 7.178505 2.160287 7.645491 3.436026 8.391167 1.095173 8.597133 2.196151 5.989259 7.279412 2.455236 8.087525 4.347390 9.330042 0.000000 6.124675 3.945629 6.228102 3.460344 5.910151 5.368415 4.656866 3.440164 7.653816 2.160927 7.149106 2.195130 8.595293 1.095712 8.372523 4.823446 4.353246 8.151758 2.498450 7.242982 2.516226 9.652946 0.000000 6.273825 6.231563 3.958829 5.911971 3.464258 5.384898 4.652661 7.651617 3.437693 7.150979 2.161970 8.591689 2.194598 8.371000 1.095258 4.808976 8.094029 4.325712 7.250421 2.498993 9.649970 2.518444 9.304749 0.000000 0.988106 3.243596 2.544041 4.462130 3.988944 1.990269 4.731408 3.775362 2.505563 5.713462 4.960419 5.167228 3.862034 5.999527 4.920547 5.814450 3.377585 1.913013 6.635936 5.998881 5.813899 4.355401 7.075910 5.938205 0.000000 C14H10O 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 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3978946 0.4404231 0.3349070 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= 6105 NPrTT= 31720 LenC2= 5683 LenP2D= 19736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.20D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -613.705978911771 -613.778863788687 -0.072884876917 -613.843212641035 -0.064348852347 -613.403762942049 0.439449698986 -613.860698259355 -0.456935317305 -613.909516565935 -0.048818306580 -613.910197699986 -0.000681134051 -613.910263463469 -0.000065763483 -613.910289005753 -0.000025542284 -613.910187313285 0.000101692468 -613.910186764105 0.000000549180 -613.910187651987 -0.000000887882 -613.910187754857 -0.000000102870 -613.910187831262 -0.000000076405 -613.910187832036 -0.000000000774 -613.910187832250 -0.000000000214 -613.910187832250 0.000000000000 -613.910187832244 0.000000000006 -613.910187832 18 6.107619610919e+02 -3.177502474629e+03 1.077913690003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 2818572288 MDV= 2712823949 LenX= 2712823949 LenY= 2712794608 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147905. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.78D-15 1.28D-09 XBig12= 1.00D+03 2.21D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 1.90D+02 2.69D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 1.25D+00 1.48D-01. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 5.17D-04 3.90D-03. 59 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 1.45D-07 4.94D-05. 13 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 2.07D-11 5.02D-07. 2 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 5.47D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.636 -1.122 164.259 0.011 0.029 58.400 619.333 -0.250 418.180 0.042 0.074 86.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT939.500S 2017-04-17T00:09:36.000+02:00 -18.80102 -9.97276 -9.92469 -9.92190 -9.92016 -9.91840 -9.91636 -9.91434 -9.91163 -9.91091 -9.90640 -9.90502 -9.90428 -9.90241 -9.90052 -0.97991 -0.80162 -0.77495 -0.72871 -0.70902 -0.68580 -0.67357 -0.63830 -0.58896 -0.56909 -0.54846 -0.53668 -0.50276 -0.48543 -0.46742 -0.43651 -0.41985 -0.41524 -0.40337 -0.39337 -0.37820 -0.37624 -0.36833 -0.35274 -0.33710 -0.32721 -0.32576 -0.32064 -0.30982 -0.29728 -0.29024 -0.27114 -0.24444 -0.23155 -0.22245 -0.16884 -0.08953 -0.04589 -0.03423 0.00585 0.01972 0.02049 0.09478 0.09742 0.10931 0.11299 0.11821 0.12909 0.13343 0.13760 0.14477 0.15262 0.16474 0.18855 0.20014 0.21111 0.21832 0.22547 0.22852 0.24007 0.24788 0.25532 0.25598 0.26774 0.28147 0.28344 0.29252 0.31470 0.31576 0.31844 0.33440 0.34464 0.34939 0.35806 0.36136 0.36318 0.37019 0.37095 0.37759 0.38069 0.38101 0.38889 0.39596 0.40956 0.41105 0.41529 0.42775 0.43144 0.45010 0.45549 0.47172 0.47876 0.48092 0.48793 0.50364 0.51496 0.53721 0.55380 0.55564 0.56460 0.57633 0.60776 0.61620 0.63596 0.64153 0.66707 0.68704 0.70509 0.72929 0.73786 0.79167 0.81870 0.82303 0.83896 0.85870 0.90564 0.91733 0.92446 0.93748 0.97329 0.98893 1.00099 1.00460 1.01705 1.04710 1.07413 1.11851 1.14241 1.16377 1.16849 1.20240 1.22113 1.23190 1.25985 1.30267 1.32985 1.39056 1.44909 1.47594 1.71733 22.23937 22.44696 22.49599 22.56031 22.57222 22.60141 22.61705 22.66421 22.69526 22.71663 22.75146 22.77473 22.78159 22.80244 41.51287 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 O C C C C C C C C C C C C C C H H H H H H H H H H -0.426235 0.192598 0.239112 0.489408 0.461349 -0.049495 -0.778107 -0.371647 -0.342067 -0.443838 -0.443798 -0.237707 -0.272377 -0.238099 -0.244855 0.244644 0.276315 0.183530 0.242966 0.244864 0.228766 0.229484 0.226566 0.230042 0.358580 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 O C C C C C C C C C C C C C C -0.067655 0.192598 0.239112 0.489408 0.461349 -0.049495 -0.533463 -0.095332 -0.158537 -0.200872 -0.198935 -0.008941 -0.042893 -0.011533 -0.014813 0.00000 -5.66885727e-01 1.52107159e-03 -2.42476211e-04 2.83636487e+02 -1.12162380e+00 1.64258671e+02 1.12355036e-02 2.86841429e-02 5.83996181e+01 -8.8487 -6.6380 -0.0009 0.0003 0.0004 6.4437 79.0224 105.7045 149.9692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.0209 105.7022 149.9682 229.9107 235.4586 274.5346 302.8280 306.2503 386.5290 401.1778 417.7204 472.4648 501.3516 520.4640 560.6134 565.8805 606.8433 621.3107 638.8836 685.5758 736.2001 744.1431 764.9288 807.0779 840.1615 843.1955 857.8230 867.2065 906.4078 916.8909 949.0947 973.5125 985.6589 994.4875 1017.6467 1021.6178 1059.7401 1104.4368 1152.4270 1169.5964 1175.4499 1186.3076 1207.6301 1246.4426 1276.2357 1292.4268 1354.1067 1379.1965 1396.2536 1424.4177 1443.8385 1444.3544 1449.9225 1488.4353 1550.5348 1567.3401 1582.2132 1629.1501 1637.2675 3083.4882 3121.5670 3124.2236 3128.7260 3136.9356 3142.9271 3155.1492 3163.1885 3174.9135 3593.0596 4.1081 3.4285 3.7070 4.7444 4.0511 1.3581 4.1199 5.2537 6.8382 3.0841 5.8079 2.6774 3.4795 7.7460 5.4083 2.9100 6.6297 3.8211 6.1763 6.0179 1.3353 3.2577 1.3211 2.1764 1.4688 3.9457 5.8239 1.4841 4.9914 2.0286 1.4291 1.3792 1.3684 1.3310 2.2262 2.4267 5.5384 2.1872 1.3569 1.1342 1.1434 1.2868 1.3139 1.5986 2.0100 2.0073 4.4015 1.6466 2.9739 4.7760 7.8494 2.8307 2.4886 2.8760 5.9954 7.7749 5.4744 6.1891 6.8092 1.0878 1.0861 1.0872 1.0908 1.0902 1.0933 1.0962 1.0998 1.0975 1.0653 0.0151 0.0226 0.0491 0.1478 0.1323 0.0603 0.2226 0.2903 0.6019 0.2925 0.5971 0.3521 0.5153 1.2363 1.0015 0.5490 1.4385 0.8691 1.4853 1.6665 0.4264 1.0629 0.4554 0.8353 0.6109 1.6528 2.5250 0.6576 2.4161 1.0048 0.7585 0.7701 0.7833 0.7756 1.3584 1.4923 3.6646 1.5719 1.0618 0.9141 0.9308 1.0670 1.1290 1.4633 1.9289 1.9755 4.7551 1.8454 3.4158 5.7094 9.6411 3.4794 3.0824 3.7541 8.4924 11.2531 8.0745 9.6784 10.7544 6.0938 6.2354 6.2526 6.2912 6.3209 6.3627 6.4294 6.4838 6.5181 8.1032 0.0421 5.2064 6.5413 1.7362 7.3283 89.0318 0.0009 7.2127 0.2440 17.2041 1.7648 5.1926 0.0030 1.2182 5.7290 22.6442 6.2010 16.0432 1.3103 2.1082 99.9928 6.8684 11.7783 15.7816 27.6610 12.4682 2.3386 13.9948 13.3406 21.6015 6.9484 6.5861 3.2317 0.0017 11.4064 11.9452 94.5569 1.2025 40.5017 4.5544 31.9796 14.8087 65.7366 2.1904 19.9490 1.7708 84.3846 1.2952 1.6421 32.6291 11.0922 3.8986 4.8556 15.9190 6.8778 19.8088 4.3965 11.8761 9.7215 19.6921 0.1066 0.0102 5.3749 19.2369 28.7656 33.0572 35.6493 18.6743 27.8591 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.24 0.00 0.00 -0.17 0.00 0.00 -0.09 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 -0.32 0.00 0.00 -0.01 0.00 0.00 0.17 0.00 0.00 -0.29 0.00 0.00 -0.43 0.00 0.00 -0.27 0.00 0.00 -0.14 0.00 0.00 0.43 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 0.20 0.00 0.00 0.16 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 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