Gaussian 09 GINC-KIMIK2067 CBGUSER 000253811 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:11,10,18,16,17,14,15,9,8,7,6,4,12,5,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s6;s3;s1s2s3;s12;s12;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2702.inp" -scrdir="/scratch/" chk=000253811.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253811 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 5 13 13 12 13 28 5 8 10 7 7 9 11 19 9 20 21 22 23 24 25 26 27 14 15 16 29 17 30 18 31 18 32 33 1.4121 1.3991 1.2063 1.4328 1.3982 1.0253 1.4061 1.4034 1.4885 1.3952 1.4032 1.4045 1.4931 1.0875 1.3968 1.09 1.0886 1.0993 1.0968 1.1056 1.0994 1.1005 1.0977 1.41 1.4047 1.3954 1.0867 1.3958 1.0946 1.3988 1.0901 1.3986 1.0906 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 12 12 13 5 5 8 1 1 4 7 7 9 5 5 6 4 4 9 6 6 8 4 4 4 22 22 23 6 6 6 25 25 26 3 3 14 1 1 2 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 13 28 28 8 10 10 4 7 7 9 11 11 6 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 15 15 2 3 3 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 118.7475 124.6395 117.6715 117.6759 116.5275 121.6996 121.7697 121.3445 114.7794 123.6262 119.2781 119.7637 120.9564 118.5056 120.0313 121.4623 121.2129 119.3289 119.4582 120.8462 119.782 119.3715 111.6578 112.8091 110.29 107.3617 107.1993 107.2538 111.5369 110.9676 112.8109 107.1524 107.0338 107.0364 117.0331 122.183 120.7838 124.785 105.3426 129.8717 119.0423 121.0526 119.9051 119.0478 120.755 120.1972 120.6276 119.4838 119.8886 120.7323 119.3408 119.9269 119.7662 120.1037 120.1301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 5 5 13 13 28 28 12 12 28 28 8 8 10 10 5 5 10 10 5 5 5 8 8 8 1 1 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 4 4 20 20 3 3 15 15 3 3 14 14 12 12 29 29 12 12 30 30 14 14 31 31 15 15 32 32 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 13 13 12 12 12 12 13 13 13 13 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 7 2 3 14 15 14 15 1 2 1 2 1 7 1 7 9 20 9 20 22 23 24 22 23 24 6 19 6 19 5 19 5 19 8 21 8 21 25 26 27 25 26 27 6 21 6 21 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 69.2701 -116.2734 -0.0965 -179.8414 -179.9541 -0.0646 1.396 -178.7145 -178.7757 1.4973 -0.1258 -179.8529 173.5263 -0.4273 -7.1122 178.9342 -0.0515 179.8644 -179.4124 0.5035 47.4852 168.503 -71.5939 -133.1868 -12.169 107.7341 -173.5801 6.0993 0.7335 -179.5871 -0.5496 179.7757 179.9449 0.2703 0.1034 -179.687 179.6028 -0.1876 -53.0228 66.3685 -173.5288 127.4802 -113.1284 6.9742 0.2051 179.9963 -179.7107 0.0805 179.8429 -0.1441 -0.0483 179.9648 -179.8441 0.2475 0.0413 -179.8671 0.017 -179.9908 -179.9959 -0.0038 -0.0029 -179.979 179.906 -0.07 0.0206 179.9938 -179.9715 0.0017 -0.0278 179.999 179.948 -0.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8263 LenP2D= 26780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.72D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00804 0.00895 0.01240 0.01443 0.01493 0.01531 0.01619 0.01709 0.01774 0.01936 0.02002 0.02019 0.02053 0.02057 0.02071 0.02082 0.02092 0.02098 0.02103 0.02106 0.02109 0.02118 0.02127 0.02130 0.02949 0.07191 0.07245 0.07262 0.07309 0.07382 0.15044 0.15596 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16011 0.16026 0.16073 0.21948 0.21976 0.22206 0.22552 0.23380 0.23455 0.23838 0.24604 0.24906 0.25000 0.25010 0.25519 0.31062 0.32739 0.33317 0.33407 0.33656 0.33717 0.33790 0.33821 0.33985 0.34044 0.34745 0.34806 0.34821 0.34978 0.35091 0.35113 0.35151 0.35302 0.40834 0.41132 0.41520 0.41585 0.43212 0.43450 0.43843 0.44578 0.45085 0.45234 0.45375 0.45641 0.45899 0.46332 0.46754 0.47864 0.52995 0.86752 RFO step: Lambda=-2.47573176D-07. 1 2 3 0.00202718 0.00000251 0.00000000 0.00000136 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.71309 2.69619 2.36293 2.68879 2.61338 1.93231 2.67855 2.67678 2.86234 2.65599 2.67800 2.67729 2.87035 2.07038 2.67060 2.07197 2.07175 2.08919 2.08416 2.08928 2.08958 2.09109 2.08515 2.68483 2.68299 2.66308 2.07422 2.66739 2.06348 2.67296 2.07021 2.67142 2.07070 2.06918 2.07582 2.23131 2.04932 2.00255 2.02599 2.13143 2.12575 2.10211 2.03285 2.14517 2.05539 2.10697 2.12079 2.10028 2.07327 2.10963 2.12748 2.06980 2.08589 2.11202 2.08441 2.08674 1.94564 1.93468 1.93140 1.88913 1.87210 1.88861 1.94594 1.94126 1.94318 1.86954 1.88234 1.87816 2.04627 2.14498 2.09193 2.18086 1.85691 2.24541 2.09761 2.09268 2.09290 2.08029 2.08934 2.11355 2.09983 2.08508 2.09827 2.11616 2.07519 2.09184 2.08054 2.10035 2.10229 1.24970 -1.97348 0.01649 -3.12848 3.13951 -0.00319 0.00239 -3.14031 -3.14004 -0.00199 -0.00282 3.13523 3.06307 0.00849 -0.07663 -3.13121 -0.00369 -3.13978 3.13602 -0.00007 0.81312 2.91881 -1.26884 -2.32647 -0.22079 1.87475 -3.06592 0.07517 -0.00813 3.13297 0.00253 -3.13856 -3.13118 0.01092 0.00207 3.13903 3.13572 -0.01051 -0.93228 1.15324 -3.03536 2.21750 -1.98017 0.11442 -0.00143 -3.13838 3.13461 -0.00234 3.13935 -0.00174 -0.00116 3.14093 -3.13915 0.00408 0.00130 -3.13865 0.00014 -3.14145 3.14124 -0.00035 -0.00044 -3.14129 3.13949 -0.00136 0.00072 3.14157 -3.14088 -0.00002 -0.00057 -3.14142 3.14027 -0.00058 0.00012 0.00000 -0.00001 -0.00001 -0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00006 -0.00001 0.00003 0.00005 0.00002 0.00002 0.00001 0.00004 0.00002 0.00004 0.00003 0.00003 -0.00001 0.00004 0.00005 0.00003 0.00002 -0.00001 0.00004 0.00002 0.00008 0.00002 0.00002 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00007 0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00008 -0.00011 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00005 0.00004 0.00002 0.00004 0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00000 0.00004 0.00001 0.00004 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00003 -0.00009 0.00004 0.00005 0.00000 -0.00004 0.00005 -0.00006 0.00008 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00006 0.00002 0.00006 0.00001 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00049 -0.00026 -0.00028 -0.00001 -0.00003 0.00003 0.00002 0.00005 0.00003 0.00001 -0.00001 0.00006 -0.00010 -0.00010 -0.00026 0.00002 -0.00002 0.00019 0.00014 0.00013 0.00014 0.00014 -0.00004 -0.00003 -0.00003 -0.00005 -0.00006 0.00011 0.00010 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00009 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00040 0.00001 -0.00001 0.00003 -0.00024 -0.00001 0.00004 -0.00002 -0.00005 -0.00011 0.00006 0.00007 -0.00006 0.00005 0.00006 0.00003 0.00004 -0.00001 0.00009 0.00002 0.00009 0.00006 0.00005 -0.00009 0.00010 0.00007 0.00004 -0.00002 -0.00002 0.00002 0.00003 0.00012 0.00003 0.00004 -0.00053 0.00005 -0.00012 0.00008 -0.00001 -0.00010 0.00011 -0.00010 -0.00008 0.00021 0.00007 -0.00009 0.00002 -0.00020 0.00018 0.00003 -0.00011 0.00010 0.00001 0.00005 -0.00001 -0.00004 0.00001 0.00004 -0.00032 0.00013 0.00003 0.00013 -0.00001 0.00007 -0.00016 0.00003 0.00002 0.00008 -0.00015 0.00001 0.00015 0.00027 -0.00043 0.00016 -0.00008 0.00008 0.00001 -0.00007 -0.00010 0.00016 0.00000 -0.00001 0.00002 -0.00004 0.00007 -0.00003 0.00005 -0.00001 -0.00004 0.00122 0.00165 -0.00238 -0.00212 -0.00035 -0.00032 -0.00083 -0.00080 -0.00120 -0.00094 -0.00073 -0.00047 0.00030 -0.00015 0.00001 -0.00043 0.00013 0.00021 0.00041 0.00050 -0.00148 -0.00129 -0.00131 -0.00178 -0.00159 -0.00161 -0.00034 -0.00031 0.00009 0.00012 -0.00001 -0.00004 -0.00012 -0.00015 -0.00002 -0.00019 0.00010 -0.00008 -0.00170 -0.00163 -0.00160 -0.00182 -0.00175 -0.00172 -0.00005 0.00013 -0.00013 0.00005 -0.00002 -0.00007 -0.00005 -0.00010 -0.00001 0.00013 0.00002 0.00016 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-0.00025 -0.00009 -0.00070 0.00015 0.00019 0.00060 0.00064 -0.00135 -0.00114 -0.00117 -0.00183 -0.00162 -0.00164 -0.00038 -0.00036 0.00020 0.00022 -0.00003 -0.00006 -0.00015 -0.00017 -0.00006 -0.00019 0.00006 -0.00007 -0.00170 -0.00163 -0.00160 -0.00183 -0.00176 -0.00172 0.00000 0.00012 -0.00004 0.00008 -0.00003 -0.00008 -0.00005 -0.00010 0.00001 0.00013 0.00003 0.00014 0.00002 -0.00001 0.00008 0.00004 0.00001 0.00000 -0.00011 -0.00012 0.00002 0.00003 0.00005 0.00006 -0.00003 -0.00004 -0.00002 -0.00003 2.71351 2.69622 2.36290 2.68881 2.61316 1.93228 2.67858 2.67679 2.86232 2.65593 2.67810 2.67739 2.87033 2.07043 2.67071 2.07202 2.07180 2.08919 2.08426 2.08932 2.08968 2.09117 2.08521 2.68477 2.68308 2.66319 2.07427 2.66741 2.06347 2.67301 2.07025 2.67158 2.07074 2.06923 2.07533 2.23126 2.04924 2.00268 2.02598 2.13129 2.12591 2.10195 2.03285 2.14537 2.05544 2.10689 2.12083 2.10010 2.07344 2.10964 2.12738 2.06989 2.08590 2.11207 2.08439 2.08671 1.94568 1.93474 1.93111 1.88924 1.87209 1.88872 1.94595 1.94135 1.94304 1.86955 1.88233 1.87822 2.04617 2.14492 2.09210 2.18119 1.85650 2.24549 2.09752 2.09276 2.09291 2.08022 2.08925 2.11372 2.09983 2.08508 2.09828 2.11611 2.07526 2.09181 2.08059 2.10034 2.10226 1.25028 -1.97232 0.01385 -3.13088 3.13915 -0.00354 0.00159 -3.14110 -3.14119 -0.00290 -0.00354 3.13475 3.06344 0.00824 -0.07672 -3.13191 -0.00354 -3.13959 3.13661 0.00057 0.81177 2.91767 -1.27001 -2.32830 -0.22240 1.87310 -3.06631 0.07481 -0.00793 3.13319 0.00249 -3.13861 -3.13134 0.01075 0.00201 3.13885 3.13577 -0.01058 -0.93398 1.15161 -3.03696 2.21567 -1.98193 0.11270 -0.00143 -3.13826 3.13457 -0.00226 3.13932 -0.00183 -0.00121 3.14083 -3.13914 0.00421 0.00133 -3.13851 0.00016 -3.14146 3.14131 -0.00031 -0.00043 -3.14129 3.13938 -0.00148 0.00074 -3.14159 -3.14083 0.00004 -0.00061 -3.14147 3.14025 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000026 0.009103 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.470665e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 5 13 13 12 13 28 5 8 10 7 7 9 11 19 9 20 21 22 23 24 25 26 27 14 15 16 29 17 30 18 31 18 32 33 1.4357 1.4268 1.2504 1.4228 1.3829 1.0225 1.4174 1.4165 1.5147 1.4055 1.4171 1.4168 1.5189 1.0956 1.4132 1.0964 1.0963 1.1056 1.1029 1.1056 1.1058 1.1066 1.1034 1.4208 1.4198 1.4092 1.0976 1.4115 1.0919 1.4145 1.0955 1.4137 1.0958 1.095 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 12 12 13 5 5 8 1 1 4 7 7 9 5 5 6 4 4 9 6 6 8 4 4 4 22 22 23 6 6 6 25 25 26 3 3 14 1 1 2 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 13 28 28 8 10 10 4 7 7 9 11 11 6 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 15 15 2 3 3 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 118.936 127.8446 117.4174 114.7376 116.0809 122.1222 121.7968 120.4418 116.4734 122.9094 117.7651 120.7208 121.5125 120.3372 118.7899 120.873 121.8958 118.5909 119.5125 121.0098 119.4281 119.5616 111.4772 110.849 110.661 108.2391 107.2634 108.2096 111.4942 111.2262 111.3362 107.1169 107.8503 107.6109 117.2429 122.8981 119.859 124.9541 106.3933 128.6523 120.1843 119.9016 119.9142 119.1918 119.7104 121.0977 120.3116 119.4665 120.2218 121.247 118.8994 119.8537 119.2063 120.3411 120.4525 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 5 5 13 13 28 28 12 12 28 28 8 8 10 10 5 5 10 10 5 5 5 8 8 8 1 1 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 4 4 20 20 3 3 15 15 3 3 14 14 12 12 29 29 12 12 30 30 14 14 31 31 15 15 32 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 13 13 12 12 12 12 13 13 13 13 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 7 2 3 14 15 14 15 1 2 1 2 1 7 1 7 9 20 9 20 22 23 24 22 23 24 6 19 6 19 5 19 5 19 8 21 8 21 25 26 27 25 26 27 6 21 6 21 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 71.6027 -113.0722 0.9447 -179.2488 179.8809 -0.183 0.1372 -179.9268 -179.9111 -0.1142 -0.1616 179.6354 175.5012 0.4865 -4.3906 -179.4052 -0.2116 -179.8962 179.6805 -0.0041 46.5886 167.2355 -72.6993 -133.2971 -12.6501 107.4151 -175.6644 4.3069 -0.4656 179.5057 0.1447 -179.826 -179.4035 0.6258 0.1189 179.8534 179.6633 -0.6022 -53.4154 66.0759 -173.9131 127.0535 -113.4552 6.5558 -0.0819 -179.8161 179.5998 -0.1343 179.8717 -0.0999 -0.0664 179.962 -179.8601 0.2339 0.0744 -179.8316 0.0081 -179.9917 179.9797 -0.0201 -0.0251 -179.9826 179.8796 -0.0779 0.0412 -180.0011 -179.9591 -0.0013 -0.0327 -179.9904 179.9244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:11,10,18,16,17,14,15,9,8,7,6,4,12,5,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s6;s3;s1s2s3;s12;s12;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310498 0.000000 2.224321 2.360687 0.000000 2.456940 3.160719 4.350166 0.000000 1.412071 2.777458 3.561324 1.406061 0.000000 3.655687 4.793015 5.780561 2.844187 2.405003 0.000000 2.364696 3.749755 4.436101 2.469026 1.395151 1.403211 0.000000 3.701181 4.338816 5.705821 1.403390 2.389379 2.436264 2.807037 0.000000 4.161736 5.023162 6.301408 2.439695 2.755940 1.404514 2.422670 1.396770 0.000000 2.927412 3.082920 4.198739 1.488534 2.528301 4.332603 3.829098 2.526851 3.811234 0.000000 4.867100 6.019868 6.891443 4.337259 3.776055 1.493081 2.505677 3.806962 2.521773 5.825640 0.000000 3.613987 2.996772 1.432757 5.553783 4.879079 7.077258 5.750396 6.911611 7.567266 5.197050 8.163893 0.000000 1.399079 1.206337 1.398210 3.136213 2.419028 4.654582 3.407646 4.449083 5.062957 3.156676 5.859962 2.507025 0.000000 4.617924 4.384155 2.424343 6.720232 5.982233 8.158605 6.785380 8.097982 8.725513 6.338157 9.179617 1.410043 3.744088 0.000000 4.325108 2.882053 2.483939 5.861386 5.364486 7.487335 6.264780 7.147921 7.861186 5.404182 8.596316 1.404714 2.975950 2.447222 0.000000 5.928291 5.349671 3.705492 7.927698 7.254490 9.428237 8.068083 9.303151 9.969622 7.441615 10.441342 2.417749 4.919405 1.395355 2.806389 0.000000 5.705517 4.221739 3.743766 7.222389 6.759828 8.860386 7.640351 8.498613 9.231362 6.673245 9.938268 2.413588 4.369560 2.804096 1.395786 2.419792 0.000000 6.389817 5.291405 4.224444 8.151811 7.594279 9.745797 8.447408 9.486581 10.201182 7.592957 10.788793 2.792668 5.177329 2.427464 2.428883 1.398844 1.398593 0.000000 2.556712 4.029478 4.318361 3.442270 2.155829 2.178173 1.087454 3.894152 3.420119 4.684008 2.736926 5.590246 3.530272 6.503612 6.206254 7.780058 7.535951 8.237984 0.000000 4.601628 5.000737 6.476401 2.157854 3.384914 3.417920 3.896982 1.090049 2.153303 2.739252 4.673962 7.609003 5.226770 8.810149 7.752541 9.968224 9.057896 10.085162 4.984164 0.000000 5.249813 6.026438 7.386721 3.417975 3.844502 2.162536 3.410005 2.151172 1.088595 4.676842 2.733917 8.640244 6.133836 9.810821 8.888395 11.047168 10.246251 11.249469 4.325440 2.466767 0.000000 2.732103 3.294470 3.744313 2.152243 2.785005 4.846938 4.138222 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6.932801 7.128283 7.944544 0.000000 4.576610 4.932161 2.637956 6.819584 6.011139 8.183665 6.778345 8.201635 8.795997 6.512406 9.183231 2.185897 4.018925 1.097630 3.452425 2.175674 3.913201 3.442588 6.430704 8.945725 9.891908 5.801736 7.489452 6.293991 9.080366 9.258132 10.198261 2.330026 0.000000 4.182573 2.252891 2.744853 5.408199 5.019771 7.042470 5.922106 6.599217 7.318374 5.028856 8.177642 2.178267 2.756086 3.445966 1.091948 3.928110 2.185615 3.454377 5.969406 7.162120 8.303119 5.048203 5.934846 4.166966 8.598093 7.996610 9.047423 3.754579 4.352087 0.000000 6.790060 6.470337 4.595860 8.894484 8.188079 10.388199 8.992708 10.290751 10.958705 8.405848 11.384592 3.442306 5.901590 2.169093 3.931667 1.095508 3.436200 2.181927 8.640752 10.962291 12.050247 7.767852 9.328154 7.954513 11.356035 11.332335 12.410322 4.658554 2.495529 5.023575 0.000000 6.533187 4.758018 4.655935 7.869458 7.494779 9.521276 8.371185 9.071411 9.818893 7.320459 10.596633 3.430768 5.126888 3.911330 2.165193 3.434108 1.095770 2.177454 8.307472 9.568706 10.791412 7.224659 8.136995 6.408380 10.980139 10.334030 11.490426 5.508719 5.008960 2.505186 4.345325 0.000000 7.566305 6.419886 5.353803 9.335330 8.796762 10.961801 9.658780 10.666989 11.402894 8.748219 12.001416 3.932424 6.333146 3.442175 3.452498 2.182752 2.183204 1.094963 9.425662 11.239162 12.448268 8.359740 9.611253 8.014989 12.185289 11.806072 12.981237 5.862473 4.347533 4.358682 2.519011 2.514074 0.000000 1.2033763 0.1649762 0.1573824 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8211 LenP2D= 26551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.405982728521 -784.367666662609 0.038316065911 -784.652081551020 -0.284414888410 -784.682708990900 -0.030627439880 -784.785623412993 -0.102914422093 -784.790375679036 -0.004752266043 -784.790970922124 -0.000595243087 -784.791075332814 -0.000104410690 -784.791079627350 -0.000004294536 -784.791069886169 0.000009741181 -784.791069943918 -0.000000057749 -784.791070214283 -0.000000270366 -784.791070310921 -0.000000096637 -784.791070326692 -0.000000015771 -784.791070328247 -0.000000001555 -784.791070328326 -0.000000000079 -784.791070328339 -0.000000000013 -784.791070328 17 7.816525372843e+02 -4.236357274892e+03 1.466007474314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92709116e-02 -2.49865583e-02 -7.39863261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000357669 0.002115043 -0.012260224 -0.001872295 -0.000698697 0.065377306 0.006521197 -0.000802283 0.012501276 -0.001100920 0.000154229 0.000382040 -0.001644158 -0.004229213 -0.004114938 -0.004557108 -0.003940607 -0.000200179 -0.003202240 0.004486156 0.002176624 -0.001410479 0.004745356 0.003735578 -0.005449105 -0.000930978 0.001187430 0.010019550 0.009398995 0.004797615 -0.007171776 -0.010331572 -0.002100005 -0.018378694 0.000828878 -0.012404637 0.017677643 0.000108130 -0.067995254 -0.001515638 -0.000028595 0.000688689 -0.008526608 0.000030838 0.011695642 0.007964020 -0.000174796 -0.008488512 0.003417320 -0.000123184 0.007752491 0.010857889 -0.000191898 0.004205532 0.002318511 -0.003036967 -0.002762259 -0.000678229 0.003847599 0.001707769 -0.005086816 -0.000932319 0.000585532 0.003378542 0.001107222 -0.003151565 -0.004489975 0.001941207 0.000608428 0.000771333 0.000577518 -0.000422840 0.000606449 -0.001887534 -0.004025257 0.001007951 -0.004135769 0.001524320 -0.003360279 0.001950666 0.001562620 -0.002870621 0.000138220 0.004771008 -0.002778225 0.000125796 -0.006301118 0.001261519 0.000062727 -0.003020213 0.002835129 -0.000043289 -0.002685415 0.000562706 -0.000040597 0.003322914 0.005251076 -0.000090281 0.001349602 0.067995254 0.010773073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.799946555471 -784.799981370905 -0.000034815434 -784.799977977204 0.000003393701 -784.799981884922 -0.000003907717 -784.799981977905 -0.000000092984 -784.799981993988 -0.000000016082 -784.799981995716 -0.000000001729 -784.799981995768 -0.000000000051 -784.799981995763 0.000000000004 -784.799981996 9 7.808604688031e+02 -4.206120301029e+03 1.451368077326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809631 -18.758559 -14.053017 -10.057892 -9.962949 -9.962213 -9.917613 -9.916947 -9.914537 -9.912856 -9.909320 -9.905968 -9.904428 -9.904399 -9.904036 -9.902088 -9.892750 -9.888237 -1.017495 -0.942467 -0.880224 -0.783738 -0.773758 -0.714997 -0.695727 -0.681173 -0.668859 -0.651581 -0.605841 -0.589156 -0.568343 -0.548671 -0.537946 -0.517098 -0.493421 -0.473315 -0.443472 -0.439428 -0.432709 -0.407348 -0.405334 -0.398809 -0.391961 -0.384447 -0.378614 -0.375624 -0.368178 -0.358260 -0.353795 -0.348197 -0.339916 -0.332380 -0.323370 -0.309058 -0.308658 -0.306317 -0.298186 -0.280782 -0.264212 -0.239500 -0.230518 -0.219273 -0.208806 -0.199876 -0.050080 -0.041859 -0.036737 -0.031250 0.001635 0.053587 0.062270 0.088715 0.094775 0.097131 0.101369 0.104760 0.120202 0.129528 0.133730 0.136789 0.142787 0.148506 0.154193 0.154730 0.164485 0.167798 0.174093 0.177400 0.179568 0.185308 0.195561 0.210317 0.216982 0.220518 0.231958 0.244330 0.247026 0.254344 0.260994 0.269532 0.274252 0.275221 0.283871 0.291685 0.297820 0.308703 0.312985 0.319207 0.327953 0.329146 0.340304 0.353409 0.354819 0.361485 0.369816 0.371275 0.377014 0.384755 0.387248 0.392391 0.397421 0.399840 0.405965 0.414095 0.419482 0.426032 0.429519 0.433188 0.435359 0.443031 0.449137 0.454997 0.466083 0.477388 0.486800 0.506188 0.530037 0.531580 0.558803 0.569786 0.586194 0.596070 0.610307 0.622090 0.627064 0.635808 0.647314 0.661230 0.673776 0.700324 0.711645 0.729379 0.743122 0.769361 0.781909 0.822857 0.825522 0.855446 0.882256 0.890363 0.905537 0.910044 0.923867 0.942912 0.948134 0.964221 0.974039 0.991406 1.001879 1.014761 1.026263 1.046865 1.067203 1.078598 1.094032 1.107305 1.129201 1.155444 1.175198 1.183805 1.197699 1.238411 1.255764 1.275461 1.297124 1.318008 1.371624 1.434580 1.440316 1.489455 1.720099 1.749364 22.274705 22.321257 22.385181 22.536622 22.541310 22.553640 22.581644 22.622988 22.628396 22.644258 22.669533 22.677095 22.692583 22.766304 22.792712 31.489346 41.542486 41.545654 29.115598 29.116913 22.044382 15.958964 15.955916 15.957273 15.955168 15.956634 15.954890 15.956222 15.955887 15.956200 15.952837 15.955577 15.954619 15.955099 15.956092 15.955659 2.424830 2.764472 2.047530 1.533585 1.559216 1.537121 1.687828 1.604650 1.740919 1.398012 1.722684 1.573970 1.447693 1.570872 1.521167 1.636398 1.396314 1.576687 1.399594 1.283878 1.256188 1.851676 1.489573 1.473333 1.314269 1.475131 1.111136 1.311889 1.026865 1.298898 1.153105 1.661135 1.357693 1.201134 1.421720 1.433600 1.374616 1.393071 1.324007 1.471012 2.261568 2.327531 1.138732 1.401922 1.308143 1.550938 1.782871 1.373970 1.449093 1.534083 2.144049 1.938129 1.819427 1.560706 1.254235 1.207136 1.748725 1.553878 1.232992 1.176780 1.304855 1.066088 1.633228 1.181249 1.188062 1.323429 1.294759 1.148816 1.367482 1.257689 1.079995 1.204027 1.729266 1.177888 1.595630 1.302131 1.208194 1.320992 1.361088 1.470701 1.913895 1.283131 1.518804 1.586327 1.431066 1.674165 1.530582 1.459693 1.292587 1.508580 1.354348 1.406732 1.492232 1.776348 1.748614 1.821148 2.007335 1.977980 1.652001 1.835053 1.823270 1.759024 1.828329 1.775210 1.850996 1.829506 2.129779 2.029105 1.854224 2.287847 2.245373 1.817088 1.636139 1.739565 1.677914 2.004609 1.765673 2.608649 1.799509 2.379313 2.154820 2.426440 2.166357 2.217748 2.607517 2.769430 2.683562 2.882911 2.265593 2.423541 2.077943 2.831683 2.472111 2.343068 2.417834 2.388484 2.517531 2.549572 2.916112 2.586352 2.814987 3.117953 2.887575 2.878203 3.007019 2.974123 2.930328 2.895929 3.025645 2.866053 2.918818 2.941313 2.911281 2.892924 2.565059 2.629890 2.724797 2.788659 2.609897 2.616166 2.827241 2.674855 2.602335 3.045672 2.601974 2.704578 2.673850 2.699454 3.053499 3.284892 2.994605 3.360283 5.092252 5.388302 57.409198 57.408650 57.395314 57.411328 57.409182 57.406178 57.408702 57.403222 57.392502 57.390370 57.395995 57.386363 57.396717 57.381261 57.384342 80.072458 105.840859 105.846338 7.808604688031D+02 PT1707.200S 2018-02-14T23:06:39.000+01:00 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 29 30 31 32 33 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.340907 -0.210193 -0.484305 0.348221 0.268300 0.508974 -0.524264 -0.386865 -0.456053 -0.840491 -0.822483 0.494001 0.220180 -0.458617 -0.340861 -0.195753 -0.228685 -0.259426 0.260050 0.237351 0.235840 0.230478 0.228557 0.274192 0.228521 0.234223 0.226170 0.331699 0.231529 0.297805 0.229256 0.231101 0.232456 0.00000 -9.96221 -9.91761 -9.91695 -9.91454 -9.91286 -9.90932 -9.90597 -9.90443 -9.90440 -9.90404 -9.90209 -9.89275 -9.88824 -1.01750 -0.94247 -0.88022 -0.78374 -0.77376 -0.71500 -0.69573 -0.68117 -0.66886 -0.65158 -0.60584 -0.58916 -0.56834 -0.54867 -0.53795 -0.51710 -0.49342 -0.47332 -0.44347 -0.43943 -0.43271 -0.40735 -0.40533 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13231 0.85940 0.94019 0.90640 0.97567 1.29847 1.16675 0.19690 0.49255 0.39173 1.13252 0.85916 0.97451 0.85628 1.28889 1.06691 1.02875 0.41408 0.39948 0.21783 1.15907 0.83119 0.82060 0.73814 0.96333 1.18316 0.99196 0.11222 0.47732 0.18086 1.17439 0.81396 0.75648 0.39475 0.90569 0.87723 0.80115 -0.09277 -0.09302 0.12710 1.17444 0.81386 0.76942 0.34824 0.73600 0.94488 0.84990 -0.00859 -0.03742 0.13587 1.17442 0.81407 0.75824 0.38165 0.89520 0.88377 0.79303 -0.20103 -0.09371 0.11137 1.17434 0.81400 0.74891 0.56643 0.91188 0.89913 0.82026 0.10446 0.21241 0.25402 1.17440 0.81404 0.75337 0.53986 0.90059 0.90897 0.79988 0.06140 0.18768 0.23673 1.17440 0.81407 0.75200 0.55006 0.92340 0.88803 0.79983 0.20886 0.10789 0.21921 1.17417 0.81430 0.72141 0.73661 0.92275 0.88283 0.93261 0.21795 0.17896 0.23466 1.17419 0.81432 0.72330 0.73169 0.91095 0.89491 0.92562 0.21897 0.18438 0.22974 1.17440 0.81412 0.76714 0.29801 0.81279 0.80833 0.94738 -0.10451 0.20100 -0.20556 1.17451 0.81428 0.79912 0.15168 0.82569 0.79004 0.85053 0.14629 0.14604 0.08171 1.17434 0.81413 0.74735 0.54632 0.91457 0.79572 0.91764 0.10146 0.26582 0.16594 1.17434 0.81411 0.75102 0.54941 0.94547 0.77090 0.91171 0.07315 0.24072 0.11493 1.17442 0.81416 0.75718 0.51355 0.92127 0.75269 0.92832 0.04753 0.24201 0.04432 1.17442 0.81412 0.75627 0.53331 0.91376 0.74633 0.94059 -0.03619 0.24630 0.12518 1.17440 0.81419 0.75377 0.52766 0.93582 0.76642 0.90617 0.14034 0.25010 -0.01279 0.51219 0.23689 0.51609 0.25311 0.51632 0.25345 0.50772 0.26296 0.51142 0.26548 0.50489 0.22643 0.50842 0.26336 0.50744 0.25795 0.51116 0.26507 0.48956 0.17712 0.51540 0.26152 0.50721 0.19575 0.51594 0.25675 0.51563 0.25679 0.51557 0.25467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.360385 -0.238407 -0.457860 0.335045 0.273405 0.482993 -0.505832 -0.376930 -0.437741 -0.816246 -0.808078 0.486888 0.220105 -0.443293 -0.345761 -0.195452 -0.214085 -0.256090 0.250920 0.230804 0.230228 0.229325 0.223095 0.268681 0.228220 0.234604 0.223766 0.333317 0.223083 0.297046 0.227312 0.227571 0.229751 0.00000 2.33564284e-02 3.77100822e-02 -8.05388089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0594 0.0958 -2.0471 2.0502 -87.0944 -103.0112 -102.6600 1.9822 -3.8213 3.2695 10.4941 -5.4227 -5.0715 1.9822 -3.8213 3.2695 18.1688 2.5808 -21.3003 -34.8252 -14.0290 7.1957 35.3389 0.6419 -3.0428 -13.7075 -7135.8956 -816.1353 -531.7392 -81.9681 -114.0084 -132.3047 -78.8802 -37.9862 -91.8781 -1518.7380 -1353.8554 -235.7749 5.7778 -24.0214 -47.6567 0 -784.799982 6.261E-9 4.034E-5 7.8021312,-4.0316077,-3.7705235,1.4736848,-2.8410693,2.4307913 C01 [X(C15H15N1O2)] 0.0233564 0.0377101 -0.8053881 @ 0.000181834 0.000084697 -0.000143908 0.000024057 0.000013047 -0.000009924 -0.000099222 -0.000029100 -0.000025878 0.000008668 0.000037259 0.000003566 -0.000169664 -0.000055833 0.000020604 -0.000046604 -0.000028123 0.000006454 0.000073629 -0.000008791 0.000019232 0.000018797 0.000015548 0.000027345 -0.000011764 0.000002613 0.000005046 0.000021783 -0.000019415 -0.000023953 0.000038268 0.000009090 0.000015533 0.000028364 0.000012828 -0.000021013 -0.000006581 -0.000019101 0.000103426 -0.000081103 -0.000001512 -0.000007056 -0.000022513 0.000010050 0.000055124 0.000030022 0.000002813 -0.000006323 -0.000034205 0.000002088 0.000041960 0.000034786 0.000001287 -0.000029081 0.000006741 -0.000028649 -0.000010958 -0.000011827 0.000018302 0.000000879 -0.000022321 0.000002756 0.000004531 0.000019610 -0.000013467 -0.000003868 -0.000030805 0.000028998 -0.000001152 0.000008987 -0.000017316 0.000014087 -0.000007109 -0.000006986 -0.000035496 0.000019018 -0.000034009 0.000009908 -0.000020241 0.000014558 0.000026254 0.000012594 -0.000003667 0.000009342 -0.000002264 -0.000002564 -0.000029584 -0.000001459 0.000001516 -0.000013916 0.000010114 0.000000192 -0.000017971 0.000008501 0.000005571 0.000011997 0.000021906 0.000005318 0.000004795 226.16599999999988 AuxInfo=1/0/N:11,10,18,16,17,14,15,9,8,7,6,4,12,5,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s6;s3;s1s2s3;s12;s12;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000253811 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:11,10,18,16,17,14,15,9,8,7,6,4,12,5,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s6;s3;s1s2s3;s12;s12;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3259.inp" -scrdir="/scratch/" chk=000253811-Freq.chk nprocshared=4 mem=3GB #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 000253811 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000055 0.117125 0.030091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.716416e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.0917642871 210 492 210 64 64 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:11,10,18,16,17,14,15,9,8,7,6,4,12,5,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s6;s3;s1s2s3;s12;s12;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375580 0.000000 2.249872 2.374066 0.000000 2.476381 3.254155 4.383025 0.000000 1.435703 2.847282 3.602952 1.417426 0.000000 3.729203 4.837876 5.860944 2.891578 2.448615 0.000000 2.415719 3.788976 4.504181 2.479767 1.405489 1.417138 0.000000 3.734989 4.405354 5.746570 1.416491 2.404358 2.463211 2.805330 0.000000 4.219518 5.071481 6.363570 2.473673 2.787327 1.416762 2.426130 1.413220 0.000000 2.952164 3.250892 4.235060 1.514683 2.566427 4.406244 3.870900 2.561583 3.867224 0.000000 4.965447 6.063493 6.995072 4.410476 3.843371 1.518925 2.552385 3.862261 2.562018 5.925144 0.000000 3.644142 3.040446 1.422848 5.607040 4.934214 7.163263 5.825178 6.969429 7.639834 5.262173 8.267618 0.000000 1.426761 1.250407 1.382942 3.190397 2.465575 4.719772 3.456849 4.501270 5.121722 3.242165 5.938845 2.520218 0.000000 4.628250 4.434857 2.427712 6.752776 6.019832 8.238839 6.851912 8.140916 8.789704 6.369720 9.283097 1.420753 3.752777 0.000000 4.414401 2.968219 2.496940 5.988714 5.484259 7.621168 6.389417 7.272616 7.989060 5.559852 8.737066 1.419776 3.044106 2.458221 0.000000 5.969378 5.438056 3.728007 8.000786 7.327796 9.539391 8.165352 9.385571 10.068958 7.518267 10.570989 2.453123 4.963243 1.409239 2.836184 0.000000 5.803261 4.330692 3.767007 7.370284 6.895703 9.014208 7.782537 8.647674 9.382498 6.848506 10.097669 2.441934 4.451040 2.815571 1.411522 2.439373 0.000000 6.473090 5.405219 4.258939 8.278819 7.714547 9.894082 8.582690 9.619394 10.343058 7.735267 10.948216 2.837464 5.254228 2.449236 2.461899 1.414470 1.413652 0.000000 2.594923 4.050630 4.384120 3.454054 2.158450 2.191349 1.095595 3.900321 3.432150 4.724744 2.779428 5.659505 3.564193 6.567328 6.318174 7.870481 7.663522 8.361804 0.000000 4.632045 5.075123 6.510748 2.166820 3.402185 3.449910 3.901713 1.096441 2.173935 2.758462 4.734746 7.662913 5.279959 8.846992 7.877314 10.046704 9.209703 10.217879 4.996745 0.000000 5.315575 6.073371 7.454477 3.457315 3.883568 2.176106 3.423492 2.174370 1.096324 4.735281 2.770313 8.717433 6.197357 9.881539 9.018419 11.152830 10.400955 11.396510 4.348083 2.494224 0.000000 2.757296 3.498216 3.808368 2.177781 2.819166 4.916482 4.175767 3.363504 4.565565 1.105553 6.409302 4.849746 3.129953 5.782162 5.368852 6.964332 6.625106 7.339808 4.879932 3.642406 5.485533 0.000000 4.015416 4.250122 5.300787 2.167889 3.463680 4.908854 4.640145 2.670521 4.077608 1.102892 6.403386 6.270344 4.336863 7.349977 6.499380 8.454742 7.730441 8.631731 5.587074 2.415893 4.753577 1.789375 0.000000 3.139971 2.597855 3.945850 2.167571 2.973222 4.909323 4.283231 3.208366 4.450239 1.105599 6.400896 4.756456 2.927248 5.970320 4.804888 7.000281 6.041823 7.039711 5.050370 3.392411 5.318780 1.780468 1.789078 0.000000 5.115789 6.539690 7.113051 4.925299 4.181952 2.181890 2.839138 4.539784 3.333929 6.413142 1.105758 8.418372 6.215887 9.301720 9.040374 10.620216 10.393004 11.125105 2.765891 5.451673 3.600836 6.731889 6.943119 6.968021 0.000000 5.235036 6.010487 7.061519 4.916165 4.228950 2.179140 2.918402 4.477987 3.254318 6.405288 1.106555 8.230852 6.007847 9.276323 8.589449 10.496125 9.898009 10.786154 2.919457 5.365174 3.475704 6.938349 6.964703 6.714123 1.779723 0.000000 5.863938 6.887968 7.957995 4.923704 4.625156 2.178131 3.467449 4.079689 2.670038 6.413736 1.103416 9.239533 6.843360 10.289066 9.663089 11.580448 11.031688 11.927551 3.844836 4.758646 2.419289 6.979424 6.727090 6.940214 1.785562 1.783484 0.000000 2.256829 3.216729 1.022532 4.574842 3.692259 5.887751 4.498735 5.924090 6.471935 4.513499 6.965680 2.099988 2.035092 2.568777 3.392701 3.974533 4.541679 4.786975 4.282727 6.728918 7.567032 3.910729 5.557152 4.459238 6.932801 7.128283 7.944544 0.000000 4.576610 4.932161 2.637956 6.819583 6.011139 8.183665 6.778345 8.201635 8.795997 6.512406 9.183231 2.185897 4.018925 1.097630 3.452424 2.175674 3.913200 3.442588 6.430705 8.945725 9.891908 5.801736 7.489452 6.293991 9.080367 9.258132 10.198262 2.330026 0.000000 4.182573 2.252891 2.744852 5.408198 5.019770 7.042470 5.922105 6.599216 7.318373 5.028856 8.177641 2.178266 2.756086 3.445966 1.091948 3.928110 2.185616 3.454378 5.969406 7.162119 8.303118 5.048202 5.934845 4.166966 8.598093 7.996610 9.047422 3.754578 4.352086 0.000000 6.790061 6.470337 4.595860 8.894483 8.188078 10.388200 8.992708 10.290751 10.958705 8.405848 11.384592 3.442306 5.901590 2.169092 3.931667 1.095508 3.436200 2.181927 8.640752 10.962292 12.050248 7.767851 9.328154 7.954513 11.356036 11.332335 12.410322 4.658554 2.495528 5.023576 0.000000 6.533188 4.758018 4.655936 7.869459 7.494779 9.521277 8.371185 9.071412 9.818894 7.320460 10.596633 3.430768 5.126889 3.911330 2.165194 3.434109 1.095770 2.177454 8.307473 9.568706 10.791413 7.224660 8.136995 6.408381 10.980139 10.334030 11.490426 5.508719 5.008960 2.505187 4.345326 0.000000 7.566305 6.419886 5.353803 9.335330 8.796762 10.961801 9.658779 10.666989 11.402893 8.748219 12.001415 3.932423 6.333146 3.442174 3.452498 2.182752 2.183204 1.094962 9.425662 11.239162 12.448268 8.359740 9.611253 8.014990 12.185289 11.806072 12.981237 5.862473 4.347532 4.358682 2.519011 2.514074 0.000000 C15H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:11,10,18,16,17,14,15,9,8,7,6,4,12,5,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s5s6;s4;s6s8;s4;s6;s3;s1s2s3;s12;s12;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2033763 0.1649762 0.1573824 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= 9591 NPrTT= 49251 LenC2= 8211 LenP2D= 26551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.425473726619 -784.316976120476 0.108497606143 -784.641524621048 -0.324548500572 -784.687998809048 -0.046474188000 -784.788971844726 -0.100973035678 -784.798988915392 -0.010017070666 -784.799726019890 -0.000737104498 -784.799862627421 -0.000136607531 -784.799870198788 -0.000007571368 -784.799974205392 -0.000104006603 -784.799974248072 -0.000000042681 -784.799974537373 -0.000000289301 -784.799974666541 -0.000000129167 -784.799974677888 -0.000000011348 -784.799974678502 -0.000000000613 -784.799974678534 -0.000000000033 -784.799974678568 -0.000000000034 -784.799974679 17 7.808604696797e+02 -4.206120358604e+03 1.451368149959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139814. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 4.78D+02 1.38D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.01D+02 2.34D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 4.62D-01 8.61D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.00D-04 8.30D-04. 69 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.42D-08 1.93D-05. 10 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 2.23D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 8.53D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 478 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.927 3.004 144.280 -9.535 12.836 124.239 435.248 -4.404 269.565 -26.417 50.213 251.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1873.700S 2018-02-14T23:14:37.000+01:00 -18.80964 -18.75855 -14.05301 -10.05789 -9.96296 -9.96221 -9.91762 -9.91696 -9.91453 -9.91285 -9.90931 -9.90596 -9.90443 -9.90440 -9.90403 -9.90209 -9.89275 -9.88824 -1.01749 -0.94246 -0.88022 -0.78374 -0.77375 -0.71500 -0.69573 -0.68117 -0.66886 -0.65158 -0.60584 -0.58916 -0.56834 -0.54867 -0.53795 -0.51710 -0.49342 -0.47331 -0.44347 -0.43943 -0.43271 -0.40735 -0.40533 -0.39881 -0.39196 -0.38445 -0.37861 -0.37562 -0.36818 -0.35826 -0.35380 -0.34820 -0.33991 -0.33238 -0.32337 -0.30906 -0.30866 -0.30632 -0.29819 -0.28078 -0.26421 -0.23949 -0.23052 -0.21927 -0.20881 -0.19988 -0.05007 -0.04186 -0.03674 -0.03125 0.00164 0.05358 0.06227 0.08870 0.09479 0.09713 0.10137 0.10475 0.12020 0.12953 0.13374 0.13679 0.14279 0.14851 0.15419 0.15474 0.16449 0.16780 0.17407 0.17740 0.17958 0.18533 0.19554 0.21028 0.21700 0.22055 0.23194 0.24430 0.24700 0.25435 0.26102 0.26958 0.27429 0.27521 0.28390 0.29169 0.29781 0.30869 0.31292 0.31920 0.32790 0.32909 0.34031 0.35342 0.35484 0.36150 0.36983 0.37129 0.37708 0.38475 0.38726 0.39237 0.39741 0.39993 0.40597 0.41402 0.41951 0.42605 0.42948 0.43316 0.43534 0.44302 0.44914 0.45497 0.46608 0.47739 0.48680 0.50619 0.52996 0.53155 0.55879 0.56978 0.58620 0.59610 0.61032 0.62209 0.62702 0.63580 0.64730 0.66123 0.67376 0.70034 0.71167 0.72940 0.74314 0.76940 0.78195 0.82284 0.82555 0.85544 0.88222 0.89037 0.90554 0.91004 0.92389 0.94290 0.94814 0.96422 0.97404 0.99142 1.00188 1.01476 1.02629 1.04682 1.06721 1.07859 1.09406 1.10730 1.12922 1.15545 1.17516 1.18381 1.19766 1.23843 1.25575 1.27549 1.29710 1.31800 1.37164 1.43459 1.44034 1.48947 1.72013 1.74933 22.27471 22.32126 22.38518 22.53662 22.54131 22.55365 22.58164 22.62299 22.62840 22.64426 22.66954 22.67709 22.69258 22.76631 22.79271 31.48935 41.54249 41.54566 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.360329 -0.238398 -0.457920 0.334900 0.273371 0.482863 -0.505662 -0.376884 -0.437657 -0.816376 -0.808043 0.486947 0.220154 -0.443225 -0.345839 -0.195457 -0.214079 -0.256117 0.250924 0.230797 0.230207 0.229383 0.223099 0.268725 0.228221 0.234602 0.223764 0.333309 0.223038 0.297065 0.227312 0.227544 0.229759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.360329 -0.238398 -0.124611 0.334900 0.273371 0.482863 -0.254738 -0.146087 -0.207450 -0.095169 -0.121457 0.486947 0.220154 -0.220187 -0.048774 0.031856 0.013465 -0.026358 0.00000 1.42273962e-02 -3.51012223e-01 -7.26145980e-01 2.73926697e+02 3.00404502e+00 1.44279809e+02 -9.53531758e+00 1.28364931e+01 1.24239126e+02 -5.3853 -0.9236 -0.0008 0.0004 0.0006 6.5589 14.8484 24.7763 28.1424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4244 24.5537 28.0576 55.4215 80.6126 86.1004 128.1804 147.6450 167.0960 200.0933 244.8251 252.4686 286.3726 295.7997 324.7512 339.3835 406.9811 434.5867 448.2924 476.9723 509.1761 528.1479 558.1108 613.4594 641.9017 644.8982 681.7113 692.0301 697.3293 719.6217 736.6307 749.4864 767.0392 822.2643 841.1322 845.5183 889.0544 896.4799 914.0938 954.8857 956.7778 972.0394 985.0041 996.2355 1000.9951 1009.0761 1028.1656 1047.1717 1051.0144 1089.5287 1098.5290 1142.1641 1156.7814 1173.0729 1190.1186 1208.5494 1250.1997 1263.2874 1278.7932 1326.1635 1367.4220 1385.6895 1396.2329 1398.2814 1408.5898 1433.7103 1464.8377 1470.6407 1472.0607 1485.5217 1486.3887 1502.1651 1515.0419 1582.0368 1601.6048 1618.1123 1632.6192 1685.1233 2977.5308 2981.6233 3056.1204 3063.3019 3085.7973 3090.1471 3114.3897 3121.0923 3133.3027 3142.6402 3145.7418 3147.2439 3166.3161 3189.2278 3540.2546 1.0349 4.8503 3.8611 5.3386 6.6390 5.1215 2.3661 2.0520 1.7614 4.6855 4.2367 5.0914 4.4996 2.9802 3.4582 6.4340 2.9177 4.1932 3.0043 4.0288 2.8455 6.6386 4.1605 6.3822 1.3908 6.8148 4.9130 3.3612 2.3439 5.3553 3.9415 4.5737 1.6652 1.2786 1.2645 5.1161 1.7847 3.0866 1.4307 1.6818 1.9212 1.3568 5.9805 1.3050 2.1572 1.3401 2.1314 1.5452 1.5296 1.5997 3.2018 3.4189 1.4147 1.0498 1.1116 1.7012 3.9704 2.3687 1.4225 1.4042 5.0174 6.9895 1.2907 1.2367 3.2640 2.3617 1.0545 1.0645 1.0809 1.2911 1.7003 3.1176 2.3175 5.5937 5.3280 6.0555 7.3634 9.3234 1.0373 1.0366 1.0975 1.0977 1.0987 1.0994 1.0884 1.0873 1.0869 1.0937 1.0934 1.0953 1.0996 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