Gaussian 09 GINC-KIMIK2026 CBGUSER 000246600 EM64L-G09RevD.01 29-Jan-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 219.60219999999993 0 1 AuxInfo=1/0/N:15,11,12,14,7,8,10,16,3,9,4,6,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13383.inp" -scrdir="/scratch/" chk=000246600.chk nprocshared=4 mem=7GB #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 000246600 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 35 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 1 34.9688527 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 1.0078250 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 13 5 4 5 17 18 7 8 6 9 10 11 19 12 20 13 21 14 22 15 23 15 24 16 16 25 26 27 1.725 1.2106 1.5033 1.5193 1.116 1.1089 1.404 1.4024 1.4994 1.4004 1.4035 1.3961 1.0917 1.3983 1.088 1.3963 1.0928 1.3983 1.0932 1.3994 1.0895 1.3978 1.0892 1.3979 1.3979 1.0902 1.0881 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 5 5 17 3 3 7 2 2 3 5 5 9 4 4 11 4 4 12 6 6 13 6 6 14 7 7 15 8 8 15 1 1 9 10 10 16 11 11 12 13 13 14 3 3 3 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 16 16 16 5 17 18 17 18 18 7 8 8 3 6 6 9 10 10 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 15 24 24 9 16 16 16 25 25 12 26 26 14 27 27 111.672 108.7537 111.6862 108.6875 110.5795 105.1985 119.9072 120.2261 119.8594 121.29 121.4271 117.2526 121.501 118.2652 120.2258 119.944 119.8525 120.2034 119.8524 120.456 119.6904 118.4457 121.094 120.4547 120.235 119.4371 120.3253 120.2276 119.7955 119.9769 120.2918 119.7366 119.9716 118.8622 118.9219 122.2158 120.2323 119.9384 119.8282 119.8242 120.0577 120.1181 118.6384 120.5576 120.8035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 3 3 5 5 10 10 5 5 9 9 4 4 19 19 4 4 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 9 9 10 10 25 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 2 6 2 6 2 6 11 19 11 19 12 20 12 20 9 10 9 10 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 16 1 16 16 25 16 25 12 26 12 26 11 26 11 26 14 27 14 27 13 27 13 27 -52.8271 128.1539 67.1088 -111.9102 -177.235 3.746 92.534 -89.4405 -27.4408 150.5847 -142.4407 35.5848 -179.3 0.7364 -0.2774 179.759 179.1878 -0.4129 0.1684 -179.4323 -145.6814 33.2962 36.296 -144.7265 179.642 0.4933 0.6843 -178.4644 -179.9945 -0.5938 -1.0035 178.3972 0.1663 -179.8658 -179.8702 0.0978 0.0522 -179.9555 179.6559 -0.3518 179.9341 0.0225 -0.9116 179.1768 0.6063 -179.7637 -178.789 0.841 0.0542 -179.9911 -179.9138 0.041 -0.1638 179.8815 179.8439 -0.1108 179.6776 -0.0674 -0.4108 179.8441 0.0922 179.8366 -179.5382 0.2062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6801 LenP2D= 22684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.56D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00287 0.00773 0.01525 0.01824 0.02058 0.02066 0.02077 0.02091 0.02096 0.02106 0.02108 0.02111 0.02115 0.02115 0.02119 0.02123 0.02125 0.02131 0.02158 0.02248 0.03432 0.05357 0.06479 0.09719 0.12833 0.15568 0.15956 0.15989 0.16000 0.16002 0.16004 0.16007 0.16053 0.16061 0.18409 0.21030 0.22009 0.22019 0.22031 0.23514 0.23687 0.24538 0.24825 0.25022 0.25657 0.27729 0.30332 0.31419 0.32159 0.32450 0.33037 0.33745 0.34492 0.34637 0.34755 0.34793 0.34882 0.34930 0.35046 0.35081 0.35705 0.41622 0.41681 0.41768 0.42058 0.45373 0.45526 0.45647 0.45688 0.45991 0.46058 0.46122 0.49294 0.91564 RFO step: Lambda=-1.44969219D-08. 1 2 0.00073976 0.00000025 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.44943 2.39282 2.89512 2.90335 2.08798 2.08859 2.68157 2.67818 2.84468 2.68432 2.68616 2.66850 2.07223 2.67120 2.07452 2.65510 2.06385 2.66107 2.06816 2.67332 2.07082 2.67113 2.07072 2.66176 2.67617 2.06899 2.07035 2.06730 1.96196 1.91696 1.91876 1.84949 1.93240 1.88146 2.09768 2.11053 2.07483 2.08987 2.09980 2.09342 2.13206 2.06533 2.08577 2.10325 2.08512 2.09481 2.10610 2.09000 2.08701 2.07589 2.11610 2.09103 2.10132 2.06136 2.12050 2.09922 2.08974 2.09422 2.09642 2.09094 2.09583 2.07361 2.07539 2.13418 2.10223 2.09928 2.08167 2.08654 2.09881 2.09783 2.06697 2.10270 2.11352 -0.90667 2.25377 1.14787 -1.97488 -3.06784 0.09260 1.77871 -1.34854 -0.31539 2.84054 -2.35091 0.80503 -3.12423 0.01469 -0.00110 3.13782 3.12156 -0.00661 -0.00142 -3.12959 -3.10075 0.04756 0.02641 -3.10845 -3.13161 0.02938 0.00318 -3.11902 3.13126 -0.00888 -0.00379 3.13925 0.00112 -3.14152 -3.13779 0.00276 0.00394 -3.13764 3.13214 -0.00945 -3.14004 -0.00034 -0.01756 3.12214 0.00153 -3.13899 -3.14157 0.00110 0.00139 3.14149 -3.13916 0.00094 -0.00390 3.13919 3.13769 -0.00241 3.13779 -0.00265 -0.00191 3.14084 0.00130 -3.14145 -3.14136 -0.00092 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00005 0.00004 -0.00011 0.00002 0.00002 -0.00003 0.00002 -0.00011 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00009 0.00009 0.00009 -0.00008 0.00009 -0.00009 0.00000 -0.00003 0.00004 -0.00001 -0.00007 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 0.00003 -0.00006 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00006 0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00051 0.00050 0.00062 0.00061 0.00048 0.00047 0.00035 0.00031 0.00028 0.00024 0.00028 0.00024 0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00005 -0.00001 -0.00006 0.00009 0.00013 0.00013 0.00017 0.00007 0.00006 0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 0.00005 0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00002 0.00004 -0.00005 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00007 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00006 -0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00030 0.00031 0.00036 0.00037 0.00026 0.00027 -0.00005 0.00004 -0.00004 0.00005 -0.00005 0.00004 -0.00004 0.00001 -0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00012 -0.00021 -0.00021 -0.00029 -0.00002 -0.00004 0.00007 0.00005 -0.00004 0.00007 -0.00012 -0.00002 0.00008 0.00003 0.00003 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00007 0.00000 -0.00005 0.00002 0.00010 0.00007 0.00000 -0.00004 -0.00005 -0.00002 0.00000 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00005 0.00003 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00012 0.00003 0.00008 -0.00016 0.00002 0.00002 -0.00005 0.00003 -0.00010 0.00006 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00011 0.00016 0.00015 -0.00013 0.00009 -0.00011 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00004 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00006 0.00010 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00082 0.00082 0.00098 0.00098 0.00073 0.00073 0.00030 0.00034 0.00024 0.00029 0.00024 0.00028 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00007 -0.00002 -0.00007 -0.00003 -0.00008 -0.00008 -0.00012 0.00005 0.00002 0.00009 0.00007 -0.00006 0.00004 -0.00010 0.00000 0.00004 0.00001 0.00005 0.00002 0.00003 -0.00001 0.00008 0.00004 -0.00010 -0.00004 -0.00008 -0.00002 0.00005 0.00001 -0.00005 -0.00009 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00004 0.00001 0.00005 0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00003 3.44955 2.39285 2.89520 2.90319 2.08800 2.08861 2.68152 2.67821 2.84458 2.68437 2.68615 2.66851 2.07222 2.67119 2.07450 2.65506 2.06384 2.66105 2.06817 2.67330 2.07082 2.67114 2.07072 2.66173 2.67620 2.06899 2.07035 2.06728 1.96193 1.91693 1.91865 1.84965 1.93255 1.88132 2.09777 2.11042 2.07485 2.08990 2.09980 2.09340 2.13204 2.06539 2.08575 2.10323 2.08516 2.09479 2.10609 2.09000 2.08702 2.07583 2.11611 2.09108 2.10137 2.06131 2.12050 2.09923 2.08973 2.09422 2.09642 2.09095 2.09582 2.07356 2.07534 2.13428 2.10222 2.09926 2.08171 2.08654 2.09880 2.09784 2.06691 2.10274 2.11354 -0.90585 2.25459 1.14885 -1.97389 -3.06711 0.09334 1.77901 -1.34820 -0.31515 2.84083 -2.35067 0.80531 -3.12424 0.01468 -0.00111 3.13780 3.12154 -0.00668 -0.00144 -3.12966 -3.10079 0.04748 0.02634 -3.10858 -3.13157 0.02940 0.00327 -3.11895 3.13120 -0.00884 -0.00389 3.13925 0.00116 -3.14150 -3.13774 0.00278 0.00397 -3.13765 3.13221 -0.00941 -3.14014 -0.00038 -0.01764 3.12212 0.00158 -3.13898 3.14157 0.00101 0.00136 3.14149 -3.13917 0.00096 -0.00390 3.13916 3.13772 -0.00241 3.13785 -0.00257 -0.00191 3.14085 0.00130 -3.14147 -3.14131 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.003391 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.173130e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 13 5 4 5 17 18 7 8 6 9 10 11 19 12 20 13 21 14 22 15 23 15 24 16 16 25 26 27 1.8254 1.2662 1.532 1.5364 1.1049 1.1052 1.419 1.4172 1.5053 1.4205 1.4215 1.4121 1.0966 1.4135 1.0978 1.405 1.0921 1.4082 1.0944 1.4147 1.0958 1.4135 1.0958 1.4085 1.4162 1.0949 1.0956 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 5 5 17 3 3 7 2 2 3 5 5 9 4 4 11 4 4 12 6 6 13 6 6 14 7 7 15 8 8 15 1 1 9 10 10 16 11 11 12 13 13 14 3 3 3 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 16 16 16 5 17 18 17 18 18 7 8 8 3 6 6 9 10 10 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 15 24 24 9 16 16 16 25 25 12 26 26 14 27 27 112.4122 109.8336 109.9369 105.9678 110.7185 107.7996 120.1884 120.9242 118.8788 119.7409 120.3096 119.9443 122.1581 118.3349 119.5059 120.5074 119.4688 120.0236 120.6707 119.748 119.5768 118.9399 121.2434 119.8074 120.3967 118.1074 121.4959 120.2765 119.7333 119.9902 120.1161 119.8018 120.0821 118.809 118.9113 122.2796 120.4489 120.2801 119.2709 119.55 120.2531 120.1968 118.4286 120.4757 121.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 3 3 5 5 10 10 5 5 9 9 4 4 19 19 4 4 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 9 9 10 10 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 2 6 2 6 2 6 11 19 11 19 12 20 12 20 9 10 9 10 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 16 1 16 16 25 16 25 12 26 12 26 11 26 11 26 14 27 14 27 13 27 13 -51.9483 129.1316 65.7679 -113.1522 -175.7743 5.3056 101.9127 -77.2656 -18.0707 162.751 -134.697 46.1247 -179.0052 0.8419 -0.0632 179.7839 178.8524 -0.3785 -0.0815 -179.3124 -177.6602 2.7251 1.5134 -178.1013 -179.4282 1.6833 0.1822 -178.7064 179.4079 -0.5088 -0.2173 179.866 0.0641 -179.9957 -179.7822 0.158 0.2259 -179.7737 179.4581 -0.5415 -179.9112 -0.0195 -1.0063 178.8854 0.0877 -179.8509 180.0015 0.0629 0.0796 179.9941 -179.8604 0.0541 -0.2233 179.8621 179.7763 -0.1383 179.7824 -0.1517 -0.1093 179.9567 0.0744 -179.992 -179.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.60219999999993 AuxInfo=1/0/N:15,11,12,14,7,8,10,16,3,9,4,6,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.233695 0.000000 5.501808 2.384189 0.000000 5.481669 3.233708 1.503250 0.000000 5.221480 1.210550 1.519349 2.501017 0.000000 3.988170 2.367780 2.577381 3.363851 1.499380 0.000000 6.273699 3.284416 2.517062 1.403996 3.006643 4.009740 0.000000 5.177753 4.545237 2.519736 1.402407 3.640134 4.132105 2.428693 0.000000 2.692691 3.566875 3.035895 3.362586 2.530486 1.400359 4.158301 3.668709 0.000000 4.497067 2.876394 3.775806 4.717433 2.492177 1.403481 5.251003 5.531150 2.430954 0.000000 6.730837 4.609594 3.799828 2.424280 4.329113 5.147204 1.396107 2.799103 5.032412 6.410788 0.000000 5.729217 5.576899 3.802624 2.423658 4.790906 5.244917 2.797441 1.398276 4.639783 6.643734 2.420309 0.000000 1.725043 4.726523 4.395929 4.718032 3.794283 2.402751 5.481642 4.843195 1.396254 2.772035 6.237373 5.688932 0.000000 3.989043 4.251750 4.942684 5.763747 3.785973 2.429318 6.353758 6.366263 2.812645 1.398342 7.393893 7.407153 2.404470 0.000000 6.485391 5.606634 4.304608 2.801432 5.072173 5.678028 2.423742 2.425046 5.241196 7.029738 1.399388 1.397824 6.331752 7.871146 0.000000 2.694886 5.026742 5.205837 5.775516 4.307680 2.808947 6.462457 6.088370 2.446387 2.424446 7.329743 7.005907 1.397920 1.397900 7.577503 0.000000 6.598615 2.554381 1.115994 2.141008 2.154163 3.452657 2.856842 3.183627 4.106820 4.459789 4.151729 4.382784 5.446117 5.724689 4.774067 6.150242 0.000000 5.128175 3.208023 1.108932 2.172897 2.173160 2.709532 3.446197 2.626301 2.919087 3.848662 4.596400 4.021832 4.133062 4.838476 4.828014 4.966099 1.767502 0.000000 6.794657 2.664791 2.720389 2.165390 2.802025 3.982777 1.091700 3.417346 4.459525 5.035312 2.162040 3.889137 5.779101 6.242098 3.413977 6.569702 2.842592 3.798790 0.000000 4.891519 4.974620 2.734576 2.167293 3.927021 4.211291 3.418139 1.087962 3.626932 5.555510 3.887023 2.155424 4.666516 6.277166 3.407767 5.911795 3.412247 2.374452 4.320547 0.000000 2.840435 3.873028 2.772009 2.670465 2.769486 2.176238 3.555446 2.695585 1.092842 3.427965 4.266634 3.586440 2.165789 3.905310 4.282235 3.432152 3.887102 2.669482 4.099202 2.701450 0.000000 5.590096 2.623201 4.055751 5.137308 2.676326 2.161734 5.538644 6.128688 3.416657 1.093242 6.782016 7.272415 3.865108 2.166627 7.559113 3.416551 4.497882 4.260567 5.123691 6.216635 4.326588 0.000000 7.532591 5.070684 4.671451 3.411014 5.011288 5.864721 2.155861 3.888593 5.846316 7.030023 1.089490 3.407969 7.010969 8.025462 2.160747 8.027693 4.922958 5.558826 2.486686 4.976510 5.166988 7.315228 0.000000 5.876323 6.576286 4.674953 3.409770 5.710215 6.016802 3.886671 2.156966 5.236518 7.405004 3.407942 1.089232 6.124917 8.047332 2.159071 7.495629 5.266676 4.698994 4.978366 2.477439 4.146186 8.110439 4.308315 0.000000 4.852993 4.936431 5.879024 6.778424 4.651602 3.416445 7.316489 7.434219 3.902870 2.160016 8.381864 8.487071 3.396119 1.090239 8.918904 2.158442 6.570086 5.782067 7.110746 7.337291 4.995520 2.494472 8.962339 9.137012 0.000000 7.137602 6.618961 5.392734 3.889561 6.125245 6.677751 3.409134 3.410910 6.162160 8.011878 2.160482 2.159717 7.158051 8.794021 1.088130 8.425127 5.839442 5.895985 4.311848 4.304981 5.188076 8.561915 2.488767 2.487980 9.839444 0.000000 2.844461 6.097480 6.266186 6.790329 5.398174 3.899387 7.479256 6.999359 3.430446 3.417310 8.275031 7.848166 2.166426 2.169005 8.446196 1.090494 7.218958 5.966383 7.615114 6.766503 4.325623 4.324015 8.960796 8.249303 2.498643 9.238688 0.000000 0.6874392 0.3206173 0.2372786 -9.92795 -9.92656 -9.92452 -9.92337 -9.92039 -9.91189 -9.90882 -9.90826 -9.90782 -9.90675 -9.90439 -9.19423 -7.01951 -7.00616 -7.00552 -0.99200 -0.84018 -0.79429 -0.78478 -0.73071 -0.70733 -0.68466 -0.67959 -0.64912 -0.59211 -0.56229 -0.55612 -0.53906 -0.50515 -0.47737 -0.46322 -0.44755 -0.43336 -0.42035 -0.41596 -0.40150 -0.39798 -0.39170 -0.38784 -0.38088 -0.36872 -0.35470 -0.34647 -0.34007 -0.33033 -0.32202 -0.30791 -0.30532 -0.30346 -0.27916 -0.25222 -0.23519 -0.23229 -0.22752 -0.20691 -0.09414 -0.05470 -0.04247 -0.03981 -0.02131 0.01724 0.08578 0.08825 0.09380 0.10189 0.11051 0.12498 0.12615 0.13236 0.13823 0.14048 0.14752 0.15573 0.16032 0.17263 0.18235 0.18652 0.20558 0.21038 0.21805 0.23283 0.24993 0.26082 0.26170 0.27137 0.27656 0.28532 0.29210 0.29325 0.30527 0.32102 0.32803 0.33478 0.34044 0.34830 0.35636 0.35856 0.36531 0.36871 0.36906 0.37294 0.38374 0.39262 0.39617 0.40148 0.40676 0.41112 0.41986 0.42997 0.43616 0.44557 0.45799 0.46463 0.48211 0.49348 0.50493 0.51536 0.52431 0.53957 0.55249 0.56993 0.59056 0.61102 0.62434 0.62792 0.63618 0.64452 0.64690 0.66177 0.67164 0.68929 0.70665 0.71020 0.73280 0.74093 0.76052 0.79707 0.82112 0.84368 0.88299 0.89976 0.90921 0.91377 0.93380 0.94329 0.97859 0.98742 0.99694 1.01676 1.04161 1.08023 1.08673 1.10330 1.13836 1.14008 1.16784 1.18670 1.24605 1.27151 1.31505 1.35798 1.36407 1.45736 1.49714 1.67101 5.86623 5.89841 5.90163 8.86015 22.26480 22.34929 22.49946 22.52998 22.53486 22.55573 22.60044 22.63048 22.65116 22.67482 22.68467 22.69227 22.78724 22.78964 41.53957 217.77804 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 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 -100.71301 -18.76565 -9.99675 -9.97088 -9.92945 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2.187119 2.841983 3.464547 2.645183 2.838831 4.195052 4.630527 4.056105 4.176363 5.194868 4.870946 5.202272 1.785771 0.000000 7.017424 2.854164 2.753814 2.178789 2.844288 3.859369 1.096576 3.436021 4.562324 4.658416 2.178560 3.920312 5.768418 5.854760 3.444450 6.347797 2.871485 3.818500 0.000000 4.929408 5.100575 2.772883 2.181203 3.993626 4.300483 3.439312 1.097789 3.663838 5.706924 3.918184 2.176030 4.738106 6.441253 3.441127 6.045808 3.462547 2.389944 4.345847 0.000000 2.901759 4.064145 2.678238 2.876105 2.809089 2.195413 3.958344 2.876382 1.092141 3.454292 4.794627 3.952111 2.166189 3.925475 4.797036 3.444346 3.754239 2.276062 4.473292 2.629856 0.000000 5.719907 2.460005 4.206369 4.993879 2.675833 2.164284 5.110635 6.075342 3.434978 1.094421 6.252187 7.066053 3.894586 2.188841 7.145855 3.452104 4.690932 4.657615 4.604691 6.364339 4.346673 0.000000 7.853531 5.304326 4.732485 3.447852 5.087824 5.736670 2.174820 3.916274 6.016872 6.534376 1.095832 3.438030 7.007175 7.460061 2.179881 7.685998 4.985572 5.596440 2.504283 5.014008 5.743103 6.646584 0.000000 6.058713 6.781115 4.742044 3.449113 5.807269 6.040213 3.919505 2.176801 5.365512 7.316823 3.438782 1.095779 6.184539 7.926522 2.179781 7.436341 5.346439 4.736148 5.016072 2.500020 4.457644 7.965376 4.346647 0.000000 4.965786 4.887634 6.055949 6.651064 4.689098 3.448945 6.889344 7.388274 3.928511 2.176347 7.800024 8.247734 3.418722 1.094861 8.437257 2.172662 6.792233 6.214768 6.620474 7.526304 5.020268 2.532035 8.216768 8.960533 0.000000 7.448890 6.869180 5.473175 3.941295 6.230703 6.619515 3.444683 3.443333 6.347322 7.664257 2.182496 2.180850 7.189090 8.369588 1.095584 8.166007 5.928340 5.946449 4.349923 4.345924 5.744799 8.089241 2.514393 2.513799 9.266934 0.000000 2.920263 6.156389 6.379342 6.734108 5.443653 3.938988 7.260959 6.992211 3.450244 3.447834 7.967401 7.726921 2.178016 2.191475 8.186941 1.093968 7.347184 6.214149 7.373494 6.905992 4.337952 4.366786 8.568184 8.167152 2.516556 8.926627 0.000000 0.6316148 0.3153640 0.2379003 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6803 LenP2D= 22589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.19D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1074.17428971332 -1074.20867706452 -0.034387351198 -1074.36854452409 -0.159867459574 -1073.58292187891 0.785622645183 -1074.36213636748 -0.779214488573 -1074.45101900825 -0.088882640769 -1074.45210998924 -0.001090980993 -1074.45237433553 -0.000264346288 -1074.45241478585 -0.000040450313 -1074.45241814331 -0.000003357464 -1074.45247441498 -0.000056271670 -1074.45247461344 -0.000000198456 -1074.45247454647 0.000000066962 -1074.45247474960 -0.000000203125 -1074.45247476361 -0.000000014015 -1074.45247476399 -0.000000000381 -1074.45247476406 -0.000000000068 -1074.45247476405 0.000000000010 -1074.45247476 18 1.070894558289e+03 -4.683673924096e+03 1.457738883172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18357572e-01 -1.60316037e-01 5.61516146e-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 17 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 1 0.002505179 0.025900807 0.038392713 0.000242956 -0.007527683 -0.078254142 0.004901792 -0.021361204 0.004472262 -0.001617594 -0.003890297 0.002477735 -0.003583008 0.001184958 0.065590050 0.006321930 -0.001751315 -0.005979182 -0.001970829 -0.001285361 -0.007779763 -0.000131845 -0.000136607 0.003907663 0.005217982 0.000234302 0.005608298 -0.004342409 -0.004777114 -0.010921673 0.003759773 0.005947866 -0.007952150 0.003358148 0.002359037 0.010828350 -0.000320158 -0.013179677 -0.019863837 -0.007209771 -0.003804342 -0.005872460 0.006371741 0.008323111 0.001409790 -0.007515443 0.001829980 0.002514087 -0.005124498 0.004608711 -0.001808267 0.000154592 0.004618855 -0.000743702 -0.001003599 -0.000942468 -0.002470537 -0.002436017 -0.003907407 0.003874563 -0.000200802 0.000345864 0.000425135 0.001247930 -0.000604310 -0.000837211 0.001573427 0.002380555 -0.003247417 0.001440739 0.001139216 0.004244793 -0.003080292 -0.000813593 -0.000706815 0.003115640 0.003960307 0.000994318 -0.001675563 0.001147813 0.001697397 0.078254142 0.013540099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.46691895688 -1074.46694813023 -0.000029173350 -1074.46694803334 0.000000096888 -1074.46694822490 -0.000000191565 -1074.46694826750 -0.000000042600 -1074.46694827348 -0.000000005980 -1074.46694827368 -0.000000000200 -1074.46694827370 -0.000000000018 -1074.46694827372 -0.000000000020 -1074.46694827 9 1.070001216194e+03 -4.651304938874e+03 1.442094035181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 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 -100.712232 -18.765149 -10.001804 -9.982040 -9.939702 -9.938521 -9.937683 -9.932700 -9.928680 -9.926530 -9.918258 -9.913525 -9.913183 -9.912143 -9.911521 -9.909267 -9.191235 -7.017027 -7.003248 -7.002913 -0.960406 -0.823696 -0.786285 -0.774065 -0.727242 -0.705620 -0.683592 -0.680470 -0.648399 -0.593731 -0.563559 -0.553719 -0.537517 -0.504610 -0.477676 -0.464199 -0.442768 -0.431944 -0.420244 -0.415515 -0.397457 -0.396314 -0.390340 -0.379778 -0.378582 -0.366023 -0.356035 -0.341979 -0.337819 -0.328890 -0.321238 -0.308358 -0.305104 -0.296397 -0.278787 -0.254572 -0.234529 -0.232595 -0.230149 -0.210015 -0.110249 -0.060972 -0.045486 -0.043354 -0.025315 -0.021622 0.077609 0.083250 0.088866 0.094669 0.107559 0.120818 0.123612 0.127634 0.133558 0.135996 0.146231 0.155005 0.155562 0.172412 0.179381 0.187201 0.200108 0.207384 0.214064 0.227831 0.237610 0.252972 0.255503 0.259520 0.271731 0.278313 0.282265 0.296687 0.308336 0.310184 0.325136 0.330425 0.335440 0.340213 0.344169 0.353240 0.356333 0.357920 0.366669 0.370384 0.379340 0.380769 0.390409 0.393647 0.398822 0.402420 0.413249 0.416905 0.423516 0.433331 0.443941 0.460604 0.475280 0.478171 0.503017 0.511201 0.520309 0.524973 0.536199 0.556568 0.589669 0.598752 0.604465 0.616075 0.621647 0.628739 0.638511 0.658653 0.672438 0.682056 0.697173 0.719460 0.730331 0.759674 0.769201 0.793332 0.809441 0.848077 0.888856 0.894546 0.899771 0.913713 0.943798 0.957484 0.966691 0.984348 0.994161 1.018757 1.032647 1.075027 1.082721 1.101526 1.141535 1.148136 1.162501 1.179238 1.248614 1.257062 1.287508 1.347254 1.375923 1.448456 1.488041 1.690195 5.866497 5.898830 5.901702 8.811651 22.254729 22.345132 22.484891 22.519204 22.533087 22.550148 22.591302 22.625295 22.650760 22.656181 22.670994 22.681302 22.761068 22.769757 41.541779 217.715189 137.016876 29.116884 15.956059 15.955919 15.953536 15.954905 15.953114 15.955656 15.956271 15.954335 15.954607 15.955098 15.955739 15.955813 15.956262 15.954654 21.398124 20.479067 20.497588 20.497602 2.617137 1.855000 1.503400 2.284933 1.569992 1.610188 2.051953 1.608521 1.630232 1.564666 1.554479 1.428933 1.532791 1.576555 1.195351 1.131620 1.372027 1.333593 1.415043 1.344698 1.695601 1.504683 1.258520 1.581335 1.256764 1.159088 1.473395 1.434494 1.573397 1.660461 1.110095 1.468537 1.382668 1.805882 2.394768 1.281619 1.684608 1.190555 1.374605 2.150313 1.761038 1.477674 1.377301 1.442695 2.609827 1.846015 1.442396 1.633638 1.409164 1.346132 1.275960 1.202570 1.237677 1.159180 1.331908 1.315298 1.353961 1.345642 1.281950 1.233424 1.344047 1.376569 1.271204 1.092517 1.218436 1.142344 1.305114 1.487072 1.401949 1.269791 1.316740 1.431560 1.352880 1.437318 1.819141 1.475432 1.566101 1.654536 1.727848 1.766141 1.626329 1.721614 2.061999 1.679266 1.786609 1.817980 1.733110 1.602582 1.901587 1.884918 1.830426 1.745091 1.990003 1.916935 2.219410 1.962177 1.770901 2.000382 2.128023 2.177718 1.755184 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97468 1.01021 1.08837 0.93075 1.80327 1.80018 1.78403 0.22728 0.22794 0.22883 0.92975 0.88594 0.68431 0.97145 0.93167 0.61323 1.13255 0.85913 0.97677 0.86869 1.30354 1.00485 1.05382 0.43676 0.35268 0.22577 1.17421 0.81410 0.72038 0.72694 0.87302 0.89556 0.93418 0.13799 0.15656 0.24795 1.17442 0.81404 0.75631 0.38511 0.79906 0.85105 0.92228 0.13293 -0.06842 -0.26563 1.17467 0.81375 0.79361 0.37354 0.89635 0.70445 0.84473 0.06510 0.15228 0.05228 1.17439 0.81385 0.75651 0.46509 0.89769 0.80499 0.89673 -0.06772 0.14518 -0.21992 1.17438 0.81404 0.75148 0.56321 0.80778 0.87260 0.93455 0.17681 0.09435 0.19351 1.17439 0.81406 0.75155 0.55294 0.81362 0.87959 0.91901 0.20879 0.16216 0.15895 1.17436 0.81388 0.75258 0.56724 0.92094 0.78772 0.91044 0.09023 0.17120 0.10417 1.17439 0.81402 0.75528 0.55852 0.89315 0.77402 0.93976 0.06010 0.19579 0.20238 1.17442 0.81414 0.75627 0.52587 0.79855 0.87396 0.92959 0.17048 0.10252 0.07154 1.17442 0.81414 0.75613 0.52369 0.80096 0.86707 0.93410 0.17799 0.07040 0.10553 1.17450 0.81391 0.74798 0.66471 0.94510 0.82842 0.76060 0.00074 0.19926 -0.01501 1.17441 0.81414 0.75611 0.53033 0.92579 0.78329 0.89706 0.11770 0.18288 0.02849 1.17442 0.81417 0.75545 0.53649 0.80859 0.88569 0.90783 0.21725 0.16917 -0.02471 1.17441 0.81407 0.75700 0.53435 0.91191 0.79371 0.89978 0.10686 0.20836 0.03257 0.50564 0.23107 0.51046 0.26193 0.51402 0.22958 0.51638 0.25244 0.51250 0.21748 0.50880 0.20802 0.51572 0.25598 0.51586 0.25525 0.51419 0.24583 0.51560 0.25340 0.51079 0.22764 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 Cl 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 H -0.059753 -0.214550 -0.680892 0.498856 0.129246 0.333201 -0.382707 -0.435065 -0.292769 -0.367414 -0.217341 -0.224436 -0.120217 -0.210200 -0.244363 -0.233026 0.263300 0.227606 0.256400 0.231181 0.270020 0.283178 0.228302 0.228888 0.239988 0.230997 0.261572 0.00000 -1.32324070e-01 3.13963947e-01 3.69427818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3363 0.7980 0.9390 1.2774 -88.6089 -100.9135 -103.9316 2.5910 6.0084 -6.6207 9.2091 -3.0955 -6.1136 2.5910 6.0084 -6.6207 -54.6488 74.0220 -69.0616 22.7267 48.4399 -38.2138 20.1599 38.3823 -12.1878 -4.4271 -3618.5951 -872.9665 -1551.7558 -140.8649 315.4191 -184.9384 -245.8658 313.5532 -255.7495 -730.8552 -842.2080 -431.0991 -49.2152 87.1510 -41.4021 0 -1074.4669483 5.813E-9 1.502E-5 6.8467479,-2.3014269,-4.545321,1.9263506,4.4670691,-4.9223213 C01 [X(C14H11Cl1O1)] -0.1323241 0.3139639 0.3694278 @ -0.000000290 -0.000000451 0.000013320 -0.000002644 0.000006204 0.000000842 -0.000071842 -0.000015716 -0.000028446 0.000014577 0.000035160 -0.000029869 0.000020959 0.000011597 0.000018134 0.000013960 -0.000023410 -0.000035113 -0.000011529 -0.000013207 0.000010785 0.000002947 -0.000006795 0.000018058 0.000004773 0.000013170 0.000027814 -0.000004544 0.000020612 0.000018106 0.000003365 0.000009318 0.000009356 -0.000004132 -0.000008788 0.000004341 0.000001219 -0.000015655 -0.000042739 0.000002157 -0.000008920 -0.000010156 0.000000631 -0.000000408 -0.000005220 -0.000005638 0.000008323 0.000025232 0.000011414 -0.000006345 0.000011037 0.000015665 -0.000004849 0.000004999 0.000002740 0.000004578 0.000000264 -0.000000340 0.000001313 -0.000004621 0.000000253 -0.000001907 -0.000000972 0.000001250 -0.000001372 -0.000005319 0.000000159 0.000001319 0.000003245 0.000000271 -0.000001969 0.000001466 0.000003338 0.000001132 -0.000004170 -0.000000994 -0.000001342 0.000002755 0.000002276 -0.000001590 -0.000003131 219.60219999999993 AuxInfo=1/0/N:15,11,12,14,7,8,10,16,3,9,4,6,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000246600 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:15,11,12,14,7,8,10,16,3,9,4,6,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14607.inp" -scrdir="/scratch/" chk=000246600-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246600 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 35 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 1 34.9688527 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 1.0078250 3 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 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| 0.000162 0.000048 0.011280 0.003716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.930385e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.7427418905 190 440 190 60 60 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 27 27 27 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 0 219.60219999999993 AuxInfo=1/0/N:15,11,12,14,7,8,10,16,3,9,4,6,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477072 0.000000 5.563053 2.427748 0.000000 5.619677 3.378252 1.532029 0.000000 5.347225 1.266226 1.536384 2.549987 0.000000 4.112516 2.406927 2.633518 3.337772 1.505342 0.000000 6.494048 3.480919 2.558729 1.419024 3.064434 3.911550 0.000000 5.300544 4.703980 2.566570 1.417233 3.711529 4.156717 2.442278 0.000000 2.788866 3.698723 3.031220 3.427257 2.561264 1.420480 4.270945 3.747275 0.000000 4.625808 2.824000 3.918084 4.621165 2.513517 1.421456 4.933394 5.512663 2.455039 0.000000 7.013762 4.837134 3.860292 2.458080 4.408285 5.046659 1.412109 2.820451 5.189071 6.016115 0.000000 5.929010 5.782715 3.867772 2.459764 4.883263 5.242413 2.823742 1.413539 4.770838 6.503143 2.443688 0.000000 1.825358 4.840559 4.435946 4.736878 3.832607 2.433790 5.480380 4.888103 1.405017 2.800455 6.242595 5.733211 0.000000 4.108103 4.231941 5.088103 5.661945 3.816152 2.455427 6.015610 6.338095 2.833662 1.408179 6.946825 7.231576 2.426675 0.000000 6.762074 5.841634 4.377604 2.845711 5.169216 5.623024 2.451458 2.449720 5.407249 6.725562 1.414660 1.413501 6.359114 7.508293 0.000000 2.793194 5.084086 5.313570 5.724945 4.349692 2.845088 6.264146 6.088244 2.464114 2.451472 7.060142 6.908225 1.408540 1.416167 7.358215 0.000000 6.632377 2.491995 1.104912 2.171777 2.124922 3.491941 2.899154 3.239832 4.075477 4.622404 4.215644 4.458364 5.472071 5.896758 4.854745 6.267726 0.000000 5.079152 3.225987 1.105234 2.173338 2.187118 2.841983 3.464547 2.645183 2.838830 4.195052 4.630528 4.056106 4.176363 5.194868 4.870946 5.202272 1.785771 0.000000 7.017424 2.854164 2.753813 2.178789 2.844289 3.859370 1.096576 3.436021 4.562324 4.658416 2.178560 3.920312 5.768418 5.854759 3.444449 6.347797 2.871485 3.818500 0.000000 4.929409 5.100575 2.772883 2.181203 3.993627 4.300483 3.439312 1.097789 3.663838 5.706925 3.918184 2.176030 4.738107 6.441253 3.441127 6.045808 3.462547 2.389945 4.345847 0.000000 2.901759 4.064146 2.678238 2.876104 2.809090 2.195414 3.958344 2.876383 1.092140 3.454292 4.794628 3.952111 2.166189 3.925475 4.797036 3.444346 3.754239 2.276063 4.473292 2.629856 0.000000 5.719907 2.460005 4.206369 4.993879 2.675834 2.164285 5.110636 6.075343 3.434979 1.094421 6.252187 7.066053 3.894586 2.188841 7.145855 3.452104 4.690932 4.657616 4.604691 6.364340 4.346673 0.000000 7.853531 5.304326 4.732485 3.447851 5.087824 5.736670 2.174819 3.916273 6.016872 6.534376 1.095832 3.438030 7.007176 7.460061 2.179880 7.685998 4.985572 5.596440 2.504283 5.014007 5.743102 6.646584 0.000000 6.058713 6.781115 4.742044 3.449113 5.807269 6.040213 3.919505 2.176801 5.365512 7.316823 3.438782 1.095779 6.184540 7.926521 2.179781 7.436341 5.346439 4.736149 5.016071 2.500020 4.457644 7.965376 4.346647 0.000000 4.965786 4.887634 6.055949 6.651063 4.689098 3.448945 6.889344 7.388275 3.928512 2.176347 7.800024 8.247734 3.418723 1.094862 8.437257 2.172663 6.792232 6.214768 6.620474 7.526304 5.020268 2.532035 8.216768 8.960533 0.000000 7.448889 6.869179 5.473175 3.941295 6.230703 6.619515 3.444683 3.443332 6.347322 7.664257 2.182496 2.180849 7.189090 8.369588 1.095584 8.166007 5.928340 5.946449 4.349922 4.345923 5.744798 8.089241 2.514393 2.513798 9.266934 0.000000 2.920263 6.156389 6.379341 6.734108 5.443654 3.938988 7.260960 6.992211 3.450245 3.447834 7.967401 7.726921 2.178016 2.191475 8.186942 1.093968 7.347184 6.214148 7.373495 6.905993 4.337953 4.366786 8.568184 8.167152 2.516556 8.926627 0.000000 C14H11ClO 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 0 219.60219999999993 AuxInfo=1/0/N:15,11,12,14,7,8,10,16,3,9,4,6,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6316149 0.3153640 0.2379003 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6803 LenP2D= 22589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.19D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1074.20612837688 -1074.10096635389 0.105162022990 -1074.30767854191 -0.206712188020 -1074.38557924865 -0.077900706742 -1074.45765272238 -0.072073473728 -1074.46547236541 -0.007819643027 -1074.46657831378 -0.001105948369 -1074.46684586471 -0.000267550930 -1074.46687015403 -0.000024289327 -1074.46697875232 -0.000108598288 -1074.46697792492 0.000000827406 -1074.46697910341 -0.000001178497 -1074.46697919392 -0.000000090509 -1074.46697922042 -0.000000026494 -1074.46697922463 -0.000000004215 -1074.46697922479 -0.000000000156 -1074.46697922481 -0.000000000027 -1074.46697922481 0.000000000005 -1074.46697922 18 1.070000949019e+03 -4.651304610185e+03 1.442093940051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121545. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 4.34D+02 9.50D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 9.21D+01 1.51D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 7.14D-01 1.91D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 6.16D-04 2.25D-03. 67 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 8.19D-08 1.98D-05. 8 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 7.65D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 1.51D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.219 -1.384 184.842 -0.412 11.097 110.218 281.430 16.742 410.093 -0.962 38.221 212.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1535.600S 2018-01-29T19:37:45.000+01:00 -100.71223 -18.76515 -10.00182 -9.98205 -9.93971 -9.93853 -9.93769 -9.93271 -9.92868 -9.92654 -9.91826 -9.91352 -9.91318 -9.91214 -9.91152 -9.90927 -9.19123 -7.01703 -7.00325 -7.00291 -0.96041 -0.82370 -0.78629 -0.77407 -0.72725 -0.70562 -0.68359 -0.68047 -0.64840 -0.59373 -0.56356 -0.55372 -0.53752 -0.50462 -0.47768 -0.46421 -0.44277 -0.43195 -0.42024 -0.41552 -0.39746 -0.39631 -0.39034 -0.37978 -0.37858 -0.36603 -0.35604 -0.34198 -0.33782 -0.32889 -0.32123 -0.30836 -0.30510 -0.29640 -0.27878 -0.25457 -0.23453 -0.23259 -0.23015 -0.21001 -0.11025 -0.06098 -0.04549 -0.04335 -0.02532 -0.02162 0.07761 0.08324 0.08886 0.09466 0.10755 0.12081 0.12361 0.12764 0.13355 0.13599 0.14624 0.15500 0.15556 0.17241 0.17939 0.18719 0.20011 0.20738 0.21407 0.22782 0.23760 0.25294 0.25550 0.25951 0.27173 0.27829 0.28227 0.29665 0.30832 0.31019 0.32513 0.33041 0.33546 0.34020 0.34417 0.35322 0.35633 0.35790 0.36665 0.37034 0.37927 0.38077 0.39039 0.39367 0.39880 0.40239 0.41321 0.41689 0.42350 0.43331 0.44395 0.46057 0.47528 0.47818 0.50301 0.51122 0.52032 0.52497 0.53620 0.55659 0.58968 0.59875 0.60445 0.61606 0.62164 0.62872 0.63849 0.65866 0.67242 0.68208 0.69719 0.71946 0.73032 0.75969 0.76921 0.79332 0.80944 0.84807 0.88886 0.89454 0.89978 0.91373 0.94380 0.95746 0.96668 0.98436 0.99416 1.01881 1.03266 1.07504 1.08271 1.10153 1.14154 1.14814 1.16250 1.17924 1.24859 1.25706 1.28749 1.34724 1.37591 1.44843 1.48802 1.69020 5.86650 5.89884 5.90170 8.81165 22.25472 22.34513 22.48488 22.51920 22.53308 22.55016 22.59130 22.62529 22.65075 22.65618 22.67100 22.68130 22.76106 22.76976 41.54178 217.71519 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 Cl 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 H -0.059814 -0.214532 -0.680761 0.498694 0.129260 0.332939 -0.382633 -0.435124 -0.292751 -0.367350 -0.217343 -0.224512 -0.120082 -0.210206 -0.244295 -0.233066 0.263293 0.227619 0.256440 0.231188 0.270099 0.283165 0.228315 0.228922 0.239989 0.230961 0.261588 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 Cl O C C C C C C C C C C C C C C -0.059814 -0.214532 -0.189849 0.498694 0.129260 0.332939 -0.126192 -0.203936 -0.022652 -0.084185 0.010971 0.004409 -0.120082 0.029783 -0.013334 0.028522 0.00000 -1.82886947e-01 -4.54288040e-01 1.12938595e-01 1.71219096e+02 -1.38352726e+00 1.84842267e+02 -4.11721749e-01 1.10966292e+01 1.10217984e+02 -0.0027 -0.0021 0.0009 2.1944 5.0002 9.4118 18.0255 28.5719 44.1150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3875 28.5685 44.0672 92.7037 131.7975 137.5640 192.9537 209.4094 294.5331 302.8275 360.8905 383.2929 403.8102 418.4515 454.2332 471.0348 475.7316 541.6633 591.6050 618.2435 656.3996 675.6479 704.4770 717.2530 748.9022 789.9946 799.9996 829.2854 855.7264 883.4344 919.0314 933.2374 940.5082 979.3630 984.7143 989.5556 997.7684 1001.9412 1026.9305 1035.3964 1073.4864 1083.5564 1099.8775 1151.7003 1173.4590 1174.9030 1190.1881 1199.4990 1261.7628 1278.9099 1297.0926 1331.6273 1381.4137 1382.4907 1409.9631 1440.9187 1456.7169 1467.5214 1482.8607 1558.7964 1584.6869 1593.6372 1605.0961 1613.3094 3007.0434 3067.6341 3110.7000 3124.2714 3135.9662 3145.5415 3146.7864 3164.8916 3165.2884 3176.2558 3183.6962 5.8475 5.7777 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