Gaussian 09 GINC-KIMIK2024 CBGUSER 000237214 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,9,10,7,13,8,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,11.1/rA:32OOOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s5;s2s5;s7;s9;s6;s6;s3s10;s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9188.inp" -scrdir="/scratch/" chk=000237214.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 000237214 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 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 5 6 6 8 13 14 14 7 8 15 11 12 9 16 17 18 19 10 20 21 13 22 23 24 25 26 27 28 29 30 31 32 1.4468 1.4484 1.4493 1.4429 1.4603 1.3688 1.2061 1.5309 1.5431 1.1109 1.5194 1.5156 1.5313 1.1074 1.1108 1.1017 1.1019 1.5324 1.1083 1.1084 1.5258 1.1107 1.1086 1.0961 1.0964 1.0965 1.0993 1.0974 1.0955 1.1048 1.104 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 5 6 13 1 1 1 7 7 8 1 1 1 2 2 11 5 5 5 9 9 16 2 2 2 5 5 18 7 7 7 10 10 20 9 9 9 13 13 22 6 6 6 24 24 25 6 6 6 27 27 28 3 3 3 10 10 30 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 6 8 14 7 8 15 8 15 15 2 11 12 11 12 12 9 16 17 16 17 17 5 18 19 18 19 19 10 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 30 31 30 31 31 4 32 32 110.7478 110.1494 118.9161 107.987 104.6215 103.8766 114.5347 111.8887 112.9466 105.1017 109.9586 108.0058 109.8647 107.8195 115.5516 111.7488 110.3603 108.2588 110.8228 110.6116 104.7858 105.7691 105.0399 107.0137 113.855 114.1271 110.2743 111.0122 109.9872 109.8769 109.7986 109.929 106.1199 111.0341 110.3675 110.5445 109.4241 109.7141 105.6117 111.3176 111.2761 110.9519 107.1653 108.3753 107.5819 110.6001 110.8462 111.7232 107.3258 107.4909 108.6894 109.1198 101.2908 108.7663 113.3975 112.7247 110.8389 122.9776 106.9503 130.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 6 5 5 5 8 8 8 6 6 6 14 14 14 13 13 32 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 5 5 5 16 16 16 17 17 17 7 7 7 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 6 6 6 8 8 8 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 8 15 2 11 12 1 11 12 5 18 19 10 30 31 4 32 3 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 3 30 31 3 30 31 3 30 31 -110.7116 11.693 130.3446 -18.8151 99.3778 -133.7127 18.7075 -99.5488 133.7345 -11.6916 -132.4235 110.3541 79.6743 -160.4711 -43.6654 0.3199 -179.9697 179.6381 -166.1382 70.0632 -44.084 77.7615 -46.0371 -160.1843 -52.4233 -176.2218 69.631 0.0312 114.8468 -117.3316 118.0586 -127.1259 0.6957 -112.2782 2.5373 130.3589 172.8776 -67.6544 52.0956 -71.9133 47.5547 167.3046 50.321 169.789 -70.461 44.0963 163.0146 -75.599 -68.9971 49.9211 171.3076 167.6845 -73.3973 47.9892 -179.6251 -57.9026 58.5627 -56.0874 65.6351 -177.8996 59.6823 -178.5953 -62.1299 179.9029 58.381 -58.0868 58.0703 -63.4516 -179.9193 -58.3154 -179.8373 63.6949 171.7612 59.6884 -67.2857 -66.1662 -178.239 54.787 49.2684 -62.8043 170.2216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6397 LenP2D= 21025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.69D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00128 0.00327 0.00345 0.00391 0.00414 0.00426 0.00531 0.00870 0.02122 0.03485 0.03577 0.03679 0.03698 0.04024 0.04258 0.04717 0.04845 0.04863 0.04937 0.05032 0.05255 0.05335 0.05755 0.05793 0.05802 0.05842 0.06095 0.07571 0.08138 0.08247 0.08603 0.08912 0.10118 0.11043 0.11616 0.11951 0.12081 0.12115 0.12830 0.13802 0.14607 0.14675 0.15144 0.15951 0.16011 0.16087 0.16150 0.16208 0.16791 0.20066 0.21673 0.21849 0.21961 0.22389 0.23278 0.23570 0.26074 0.28042 0.29205 0.29523 0.30126 0.30858 0.31154 0.32231 0.32462 0.32527 0.32565 0.32751 0.32805 0.32847 0.32898 0.33145 0.33259 0.33463 0.33571 0.33785 0.33899 0.34060 0.34144 0.34231 0.34337 0.34566 0.35095 0.36083 0.38080 0.40381 0.48394 0.80492 0.97212 RFO step: Lambda=-6.84521416D-08. 1 2 0.00096908 0.00000052 0.00000332 0.00000331 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 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 A56 A57 A58 A59 A60 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.80991 2.82022 2.82019 2.78679 2.83232 2.62001 2.35718 2.89389 2.91532 2.10043 2.89488 2.89165 2.92321 2.09261 2.09174 2.08117 2.09864 2.92247 2.09637 2.09764 2.89932 2.09076 2.09181 2.08553 2.08436 2.08603 2.08346 2.08609 2.08538 2.08284 2.08872 2.09061 1.88754 1.86491 2.03388 1.89015 1.78134 1.90696 2.02638 1.93008 1.92068 1.84398 1.87816 1.93241 1.93330 1.87296 1.99738 1.96907 1.89883 1.89069 1.92472 1.91314 1.86414 1.80379 1.86407 1.94097 1.99785 1.93108 1.92203 1.95322 1.91716 1.91032 1.90662 1.91285 1.86140 1.94591 1.91215 1.91533 1.90643 1.90741 1.87522 1.92452 1.92254 1.92090 1.90048 1.90144 1.89344 1.92020 1.92145 1.92400 1.89570 1.90131 1.90072 1.93468 1.80899 1.89553 1.95340 1.94128 1.92504 2.19883 1.88969 2.19463 -2.63381 -0.48715 1.54592 0.14682 2.21293 -1.87558 0.27728 -1.75168 2.33985 -0.57594 -2.68931 1.49636 1.52562 -2.65904 -0.61206 0.01235 -3.13655 3.13304 -3.09083 1.05066 -0.96962 1.20223 -0.93946 -2.95974 -1.00182 3.13967 1.11939 0.64660 2.66679 -1.43254 2.69789 -1.56510 0.61875 -1.37651 0.64367 2.82753 3.09612 -1.08904 0.99795 -1.17938 0.91865 3.00564 0.94058 3.03861 -1.15758 0.92851 3.01718 -1.16871 -1.07578 1.01288 3.11017 3.05463 -1.13989 0.95740 3.09820 -1.06405 0.97411 -1.05782 1.06311 3.10126 0.98975 3.11068 -1.13435 -3.13653 1.03422 -1.02070 1.01967 -1.09277 3.13549 -1.01389 -3.12633 1.10193 3.08903 1.07880 -1.08330 -1.07839 -3.08861 1.03247 0.96860 -1.04163 3.07945 -0.00009 0.00009 -0.00007 -0.00004 0.00011 -0.00009 0.00005 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 0.00041 -0.00054 -0.00006 -0.00002 0.00002 0.00002 0.00006 0.00010 -0.00006 0.00024 -0.00020 0.00006 0.00001 0.00000 -0.00003 0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00053 -0.00025 -0.00007 0.00011 0.00053 -0.00025 -0.00028 -0.00017 0.00010 0.00003 0.00014 -0.00035 0.00024 0.00000 -0.00006 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-0.00017 -0.00014 -0.00011 -0.00017 -0.00014 -0.00011 -0.00018 -0.00014 -0.00015 -0.00039 0.00044 0.00000 0.00008 -0.00006 -0.00001 0.00003 -0.00013 0.00005 -0.00022 0.00021 -0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00042 0.00025 0.00010 -0.00009 -0.00041 0.00026 0.00013 0.00007 0.00001 0.00001 -0.00014 0.00033 -0.00021 0.00005 -0.00003 -0.00009 0.00005 0.00014 0.00000 -0.00008 -0.00001 -0.00003 0.00016 0.00016 -0.00001 -0.00018 -0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00005 -0.00001 -0.00002 -0.00004 0.00005 0.00004 -0.00002 -0.00012 -0.00003 0.00004 0.00005 -0.00001 0.00007 0.00001 0.00012 0.00008 -0.00016 -0.00006 0.00000 -0.00010 -0.00002 0.00002 0.00004 0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00399 -0.00409 -0.00417 0.00528 0.00497 0.00505 -0.00439 -0.00413 -0.00398 0.00194 0.00190 0.00179 0.00070 0.00067 0.00069 -0.00006 -0.00006 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-0.00030 2.80988 2.82023 2.82009 2.78673 2.83238 2.61997 2.35719 2.89398 2.91529 2.10041 2.89490 2.89166 2.92324 2.09261 2.09173 2.08118 2.09864 2.92248 2.09636 2.09764 2.89930 2.09076 2.09181 2.08553 2.08435 2.08604 2.08344 2.08610 2.08537 2.08284 2.08872 2.09061 1.88763 1.86489 2.03391 1.89017 1.78145 1.90698 2.02625 1.92998 1.92079 1.84401 1.87816 1.93240 1.93333 1.87301 1.99728 1.96905 1.89887 1.89074 1.92471 1.91307 1.86414 1.80386 1.86410 1.94106 1.99775 1.93111 1.92193 1.95318 1.91719 1.91030 1.90662 1.91284 1.86143 1.94592 1.91214 1.91531 1.90644 1.90743 1.87522 1.92452 1.92259 1.92085 1.90051 1.90144 1.89341 1.92010 1.92153 1.92395 1.89576 1.90133 1.90073 1.93464 1.80899 1.89551 1.95342 1.94129 1.92506 2.19885 1.88971 2.19460 -2.63290 -0.48633 1.54693 0.14592 2.21210 -1.87654 0.27789 -1.75111 2.34048 -0.57606 -2.68936 1.49636 1.52558 -2.65907 -0.61208 0.01228 -3.13660 3.13306 -3.09082 1.05067 -0.96967 1.20218 -0.93952 -2.95986 -1.00184 3.13965 1.11931 0.64618 2.66641 -1.43312 2.69750 -1.56546 0.61820 -1.37706 0.64317 2.82683 3.09647 -1.08862 0.99833 -1.17897 0.91913 3.00608 0.94101 3.03911 -1.15713 0.92960 3.01832 -1.16755 -1.07475 1.01396 3.11128 3.05565 -1.13882 0.95849 3.09848 -1.06378 0.97444 -1.05752 1.06341 3.10162 0.99002 3.11095 -1.13403 -3.13681 1.03393 -1.02098 1.01937 -1.09307 3.13520 -1.01423 -3.12667 1.10160 3.08875 1.07854 -1.08362 -1.07866 -3.08888 1.03215 0.96834 -1.04187 3.07916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000019 0.003898 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.725655e-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 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 5 6 6 8 13 14 14 7 8 15 11 12 9 16 17 18 19 10 20 21 13 22 23 24 25 26 27 28 29 30 31 32 1.4869 1.4924 1.4924 1.4747 1.4988 1.3865 1.2474 1.5314 1.5427 1.1115 1.5319 1.5302 1.5469 1.1074 1.1069 1.1013 1.1106 1.5465 1.1094 1.11 1.5343 1.1064 1.1069 1.1036 1.103 1.1039 1.1025 1.1039 1.1035 1.1022 1.1053 1.1063 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 6 13 1 1 1 7 7 8 1 1 1 2 2 11 5 5 5 9 9 16 2 2 2 5 5 18 7 7 7 10 10 20 9 9 9 13 13 22 6 6 6 24 24 25 6 6 6 27 27 28 3 3 3 10 10 30 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 6 8 14 7 8 15 8 15 15 2 11 12 11 12 12 9 16 17 16 17 17 5 18 19 18 19 19 10 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 30 31 30 31 31 4 32 32 108.1483 106.8517 116.5328 108.2976 102.0633 109.2607 116.1033 110.5854 110.0466 105.6525 107.6106 110.719 110.7697 107.3129 114.4413 112.8192 108.7952 108.3284 110.2782 109.6146 106.8071 103.3497 106.8032 111.2091 114.4683 110.6429 110.1242 111.9114 109.8451 109.453 109.2414 109.5985 106.6502 111.4925 109.558 109.7405 109.2303 109.2867 107.4419 110.2671 110.1536 110.0592 108.8896 108.9444 108.4862 110.0192 110.091 110.2371 108.6158 108.9373 108.9034 110.8491 103.6475 108.606 111.9213 111.2269 110.2969 125.984 108.2715 125.7431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 6 5 5 5 8 8 8 6 6 6 14 14 14 13 13 32 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 5 5 5 16 16 16 17 17 17 7 7 7 20 20 20 21 21 21 9 9 9 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 6 6 6 6 6 6 8 8 8 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 7 8 15 2 11 12 1 11 12 5 18 19 10 30 31 4 32 3 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 3 30 31 3 30 31 3 30 -150.906 -27.9117 88.5746 8.4119 126.7918 -107.4626 15.887 -100.3638 134.0633 -32.999 -154.086 85.7352 87.4117 -152.3519 -35.0687 0.7074 -179.7113 179.5101 -177.0916 60.1986 -55.555 68.883 -53.8269 -169.5805 -57.4003 179.8898 64.1362 37.0475 152.7958 -82.0784 154.5779 -89.6738 35.452 -78.8684 36.8798 162.0056 177.3943 -62.3975 57.1786 -67.5735 52.6347 172.2108 53.8911 174.0993 -66.3246 53.1999 172.8716 -66.9624 -61.6379 58.0338 178.1998 175.0175 -65.3108 54.8552 177.514 -60.9656 55.8122 -60.6089 60.9115 177.6894 56.7083 178.2288 -64.9934 -179.7099 59.2565 -58.482 58.4226 -62.611 179.6505 -58.0918 -179.1254 63.136 176.9882 61.811 -62.0685 -61.7871 -176.9644 59.1561 55.4965 -59.6808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:11,12,9,10,7,13,8,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,11.1/rA:32OOOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s5;s2s5;s7;s9;s6;s6;s3s10;s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300462 0.000000 7.339247 8.148425 0.000000 7.728875 8.032647 2.264029 0.000000 1.446820 2.381834 6.283171 6.707154 0.000000 1.448381 1.449316 8.263095 8.302584 2.382396 0.000000 2.409304 3.506596 4.954196 5.381615 1.530863 3.356684 0.000000 2.366767 1.442862 6.923592 6.945700 1.543097 2.371297 2.585832 0.000000 3.767507 4.524676 3.792025 4.457751 2.534860 4.707032 1.531266 3.263307 0.000000 4.923351 5.780302 2.433152 3.203149 3.892050 5.834104 2.525057 4.617510 1.532430 0.000000 2.430769 2.430130 8.210393 7.966760 3.263122 1.519373 3.632558 3.253223 5.060540 5.864604 0.000000 2.398321 2.396234 9.648943 9.797603 3.536309 1.515595 4.696832 3.525312 6.020551 7.216491 2.567488 0.000000 6.240583 6.920734 1.460313 2.744427 5.055693 7.157347 3.880112 5.622156 2.520888 1.525803 7.286911 8.518105 0.000000 7.953349 8.555244 1.368834 1.206146 6.947340 8.706201 5.558558 7.414982 4.549358 3.125594 8.446472 10.161969 2.437067 0.000000 2.024429 3.108140 6.452192 7.186089 1.110892 3.137763 2.201277 2.225281 2.758525 4.200145 4.232026 3.958069 5.171500 7.294566 0.000000 2.753311 3.435287 5.108018 5.087489 2.179352 3.286739 1.107415 2.750063 2.185578 2.754676 3.119234 4.757861 4.179004 5.443481 3.115536 0.000000 2.515905 4.201000 5.068158 5.758717 2.154792 3.682933 1.110848 3.495496 2.185492 2.781297 3.867241 4.870568 4.196668 5.750006 2.583893 1.757341 0.000000 3.114655 2.029887 7.371661 7.490963 2.229307 3.146455 3.396383 1.101657 3.743060 5.193999 4.228647 3.978180 5.981959 7.943765 2.422206 3.736446 4.296403 0.000000 3.134902 2.055824 6.458554 6.176057 2.232794 3.014438 2.657560 1.101892 3.120023 4.262374 3.437538 4.327310 5.211941 6.779550 3.046085 2.483425 3.704241 1.808062 0.000000 4.144217 4.316018 4.133104 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AuxInfo=1/0/N:11,12,9,10,7,13,8,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,11.1/rA:32OOOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s5;s2s5;s7;s9;s6;s6;s3s10;s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378290 0.000000 7.501755 8.418554 0.000000 7.927821 8.508098 2.347430 0.000000 1.486938 2.367557 6.393608 6.882100 0.000000 1.492396 1.492382 8.710135 8.937234 2.412598 0.000000 2.446609 3.748666 5.059951 5.597043 1.531380 3.694054 0.000000 2.355801 1.474703 6.986830 7.056180 1.542719 2.382848 2.608458 0.000000 3.846684 4.600024 3.872650 4.572200 2.564261 4.928753 1.546896 3.228855 0.000000 5.007226 6.031226 2.497433 3.414432 3.935065 6.223813 2.563207 4.649422 1.546504 0.000000 2.440769 2.489048 9.382521 9.313165 3.528634 1.531906 4.470815 3.292105 5.804806 6.922793 0.000000 2.486884 2.434721 9.752679 10.215835 3.390153 1.530195 4.771874 3.554686 5.940746 7.285824 2.574498 0.000000 6.343978 7.059366 1.498799 2.808561 5.110148 7.464045 3.925439 5.625005 2.546417 1.534252 8.243974 8.478388 0.000000 8.122405 8.938931 1.386452 1.247364 7.074155 9.265354 5.705147 7.485644 4.624987 3.245259 9.755043 10.444385 2.454625 0.000000 2.129970 2.774398 6.567755 7.354313 1.111497 2.900560 2.185748 2.188829 2.806791 4.232351 4.266542 3.409485 5.234129 7.419904 0.000000 2.677107 3.919625 5.227511 5.345528 2.159652 3.802849 1.107363 2.809449 2.192374 2.822017 4.198350 5.097045 4.243224 5.617248 3.091428 0.000000 2.631374 4.451236 5.155947 6.009878 2.153238 4.078950 1.106900 3.525795 2.183506 2.780540 4.854757 4.951919 4.208423 5.916938 2.527247 1.777730 0.000000 3.323599 2.080056 6.904134 6.999708 2.236130 3.288490 3.165968 1.101307 3.284746 4.758193 4.286511 4.216139 5.460645 7.440145 2.466661 3.526806 4.125466 0.000000 2.796054 2.143139 6.821393 6.554000 2.195747 2.867744 2.728477 1.110550 3.349654 4.548799 3.275767 4.267908 5.558345 7.122536 3.097540 2.489532 3.732276 1.813229 0.000000 4.192177 4.378160 4.177011 4.410237 2.826458 5.006460 2.188305 2.915965 1.109354 2.180160 5.815953 6.115486 2.773217 4.720093 3.167161 2.537219 3.101341 2.742443 2.893727 0.000000 4.130298 4.807835 4.150125 5.249095 2.780304 5.175664 2.183745 3.564946 1.110025 2.185281 6.272744 5.944186 2.776420 5.134068 2.562303 3.104632 2.548653 3.424121 3.982583 1.780025 0.000000 5.146952 6.167972 2.754044 2.926203 4.238977 6.317659 2.799566 4.789601 2.182048 1.106385 6.779912 7.531824 2.167071 3.021426 4.780835 2.604399 3.110486 5.027727 4.433703 2.527629 3.098562 0.000000 5.098804 6.486379 2.704904 4.078701 4.212255 6.456700 2.796438 5.216514 2.184813 1.106940 7.178779 7.397708 2.168212 3.627553 4.408084 3.159088 2.555719 5.437535 5.215675 3.096882 2.539873 1.784260 0.000000 3.410875 2.808375 10.347208 10.191205 4.397936 2.176229 5.464251 3.903797 6.716759 7.899767 1.103616 2.793114 9.163417 10.695259 5.036575 5.210525 5.905146 4.760486 3.911019 6.621693 7.142510 7.758524 8.211653 0.000000 2.704914 2.687885 8.830951 8.536684 3.503641 2.174317 4.180805 3.080362 5.435920 6.444429 1.102994 3.515653 7.743950 9.071235 4.434460 3.677883 4.707713 4.091188 2.699703 5.339650 6.068703 6.158744 6.803575 1.795201 0.000000 2.660622 3.441193 9.665043 9.689955 4.006655 2.173779 4.765306 4.126145 6.227416 7.212108 1.103882 2.885476 8.625905 10.052223 4.717154 4.462470 4.917357 5.172649 4.106844 6.403702 6.701419 7.043814 7.317026 1.796536 1.790888 0.000000 2.687267 2.689144 9.416410 10.086382 3.219555 2.170743 4.634523 3.574864 5.629088 7.018100 3.515055 1.102518 8.108172 10.224732 2.882250 5.186411 4.762661 4.033244 4.488107 5.862791 5.435288 7.420863 7.092641 3.823486 4.332150 3.844709 0.000000 3.440365 2.660792 10.609008 10.952825 4.219661 2.172703 5.664409 4.031318 6.752711 8.153822 2.877506 1.103912 9.287292 11.259304 4.240409 5.931193 5.957476 4.565588 4.703574 6.788815 6.756967 8.372727 8.352238 2.656388 3.835508 3.339254 1.791983 0.000000 2.800443 3.406158 10.189918 10.723505 3.989732 2.174281 5.189763 4.407780 6.493107 7.718716 2.799191 1.103535 9.003627 10.891156 4.044684 5.461891 5.163644 5.172877 5.018969 6.803541 6.522235 7.932304 7.695201 3.066941 3.831318 2.671945 1.795281 1.796035 0.000000 6.575911 7.264698 2.059316 3.787649 5.283860 7.691431 4.267522 5.891563 2.835125 2.198045 8.637138 8.544530 1.102193 3.270393 5.172612 4.821582 4.448821 5.617498 6.022409 3.165483 2.611681 3.099497 2.529998 9.540169 8.254962 9.026281 8.039933 9.357110 9.083662 0.000000 6.605921 6.972232 2.127255 2.481577 5.299182 7.566128 4.261886 5.506316 2.828158 2.191713 8.295150 8.656051 1.105303 2.571734 5.493697 4.463342 4.785703 5.213141 5.342965 2.599409 3.163318 2.516721 3.097139 9.139231 7.715433 8.793578 8.329659 9.369621 9.280830 1.811551 0.000000 9.024119 9.969312 2.026802 2.095719 8.037202 10.222616 6.618610 8.528289 5.605091 4.147319 10.681907 11.385804 3.390083 1.106302 8.368015 6.516964 6.710914 8.516530 8.161279 5.786745 6.068267 3.919916 4.316224 11.648032 9.999408 10.912500 11.163368 12.234932 11.776732 4.054135 3.623868 0.000000 2.0525531 0.1849485 0.1818591 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6283 LenP2D= 20609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.84D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.528957634936 -691.641767923899 -0.112810288963 -691.729942221932 -0.088174298033 -691.117446972193 0.612495249740 -691.795079104884 -0.677632132691 -691.849493065328 -0.054413960444 -691.856711742491 -0.007218677163 -691.857162997425 -0.000451254934 -691.857185674013 -0.000022676587 -691.857187642821 -0.000001968809 -691.857354945391 -0.000167302570 -691.857355454046 -0.000000508655 -691.857355335078 0.000000118968 -691.857355505416 -0.000000170338 -691.857355518479 -0.000000013064 -691.857355519096 -0.000000000616 -691.857355519165 -0.000000000070 -691.857355519165 0.000000000000 -691.857355519 18 6.893242608378e+02 -3.462586148086e+03 1.158997486982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23929838e-01 7.51366683e-02 -6.04126686e-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 8 8 8 8 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 1 1 1 -0.009523784 0.017808996 -0.013321848 -0.019162542 -0.014540524 0.007506186 0.019580749 0.015155600 -0.015746851 -0.022020149 -0.029580734 0.056967727 0.008462891 0.004888248 -0.004378816 -0.006875363 0.003418553 0.000941782 0.002318178 0.001503036 -0.005015544 0.003094480 -0.012553350 0.000916796 0.001064159 0.000759114 0.001431682 -0.000929700 -0.000399153 0.002986016 -0.002211852 0.006275952 0.008195567 -0.009927389 0.000071344 -0.002555745 0.000156985 -0.000377262 -0.004218299 0.014958151 0.019540270 -0.040645665 0.006942039 -0.003042545 0.004094455 -0.000595829 -0.003332055 0.001042839 0.001017750 -0.003509598 -0.002026565 0.006639418 -0.001461665 -0.001384255 0.009444142 0.000122007 -0.001507995 0.000177666 -0.000889408 0.001105378 -0.000383573 0.000674169 -0.000941289 -0.000034667 -0.002762809 -0.002337980 0.000571307 -0.001972376 -0.002849343 -0.004649955 -0.001809061 0.002620211 0.005007600 -0.002080510 0.000742153 -0.001543829 0.004452994 -0.002388141 0.003184098 -0.001559521 -0.001381270 -0.001783827 -0.000870122 0.004558205 -0.001128562 0.005732113 0.000913747 -0.006306005 -0.003483984 0.000753730 -0.003076513 -0.001781090 -0.000121158 0.007533925 0.005603371 0.006044287 0.056967727 0.010304816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.872840668933 -691.872958182284 -0.000117513350 -691.872958388413 -0.000000206129 -691.873140566413 -0.000182178001 -691.873135046468 0.000005519945 -691.873141075724 -0.000006029256 -691.873141236575 -0.000000160851 -691.873141265573 -0.000000028997 -691.873141265952 -0.000000000379 -691.873141266008 -0.000000000056 -691.873141266017 -0.000000000009 -691.873141266 11 6.885783213989e+02 -3.420166273347e+03 1.138267368235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13244 0.85927 0.94668 0.93881 0.96161 1.11011 1.32349 0.20192 0.37942 0.44512 1.13245 0.85928 0.94971 0.92120 0.98055 1.05924 1.35553 0.23383 0.30773 0.48009 1.13244 0.85927 0.95840 0.87344 1.09077 1.19842 1.11866 0.29879 0.42027 0.26756 1.13257 0.85916 0.97895 0.85832 1.19075 1.05353 1.12355 0.38843 0.34370 0.30531 1.17448 0.81401 0.74739 0.54297 0.79717 0.80795 0.93259 0.03063 0.03321 0.16070 1.17472 0.81381 0.77352 0.42177 0.80083 0.68353 0.91970 -0.03401 0.03474 0.04529 1.17428 0.81418 0.72518 0.62850 0.84874 0.89233 0.92685 0.05245 0.14975 0.21936 1.17442 0.81414 0.74838 0.60704 0.70724 0.94148 0.94105 0.06506 0.17818 0.17264 1.17429 0.81428 0.72171 0.62721 0.85243 0.88812 0.91653 0.05479 0.14913 0.17633 1.17428 0.81424 0.72627 0.61337 0.84730 0.88873 0.93266 0.02982 0.13261 0.20764 1.17423 0.81427 0.72954 0.67889 0.92402 0.92325 0.87432 0.21670 0.20481 0.15195 1.17423 0.81428 0.72967 0.68001 0.89968 0.93153 0.89163 0.17850 0.21432 0.17970 1.17445 0.81413 0.74703 0.63736 0.73334 0.87084 0.97011 0.04140 0.13372 0.21484 1.17467 0.81416 0.81816 0.34953 0.87042 0.79701 0.79044 0.14554 0.14529 0.08564 0.51723 0.27514 0.51124 0.27365 0.51136 0.26452 0.51515 0.25333 0.51362 0.29030 0.51440 0.27465 0.51300 0.29292 0.51156 0.25538 0.51155 0.27389 0.50815 0.27613 0.50990 0.26029 0.50727 0.26874 0.50934 0.25803 0.50733 0.26921 0.50801 0.27721 0.51545 0.25559 0.50959 0.25388 0.50743 0.28324 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 O O O O 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 H H H -0.298871 -0.279611 -0.218036 -0.234267 -0.041096 0.366105 -0.431618 -0.349610 -0.374811 -0.366909 -0.691996 -0.693531 -0.337230 0.009160 0.207629 0.215111 0.224124 0.231518 0.196082 0.210951 0.194084 0.233063 0.214559 0.215720 0.229809 0.223992 0.232632 0.223453 0.214772 0.228966 0.236527 0.209330 0.00000 8.00248489e-02 8.18413157e-02 -7.05573029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2034 0.2080 -1.7934 1.8168 -88.8057 -87.8351 -88.7698 -0.2769 -7.1482 3.6317 -0.3355 0.6351 -0.2996 -0.2769 -7.1482 3.6317 23.0037 -10.3804 -34.7183 34.2444 36.0200 -27.3741 -17.9451 -3.0472 -5.3501 8.8346 -6166.6445 -363.4899 -506.4987 -39.7968 -152.1988 -133.2530 -2.7216 -161.5445 1.5713 -1181.7798 -1326.1757 -143.0554 83.7492 -16.4826 -29.8596 0 -691.8731413 7.003E-9 4.63E-5 -0.2494173,0.4721473,-0.22273,-0.2058324,-5.3145296,2.7000496 C01 [X(C10H18O4)] 0.0800248 0.0818413 -0.705573 @ 0.000148805 -0.000009774 -0.000045561 0.000051179 0.000095472 0.000004360 0.000139995 0.000062777 0.000088514 -0.000006755 -0.000025565 0.000041842 -0.000082219 0.000142516 0.000025124 -0.000142106 -0.000149068 0.000072212 0.000022526 -0.000037016 -0.000010746 -0.000019697 -0.000061754 -0.000022259 -0.000024056 -0.000004278 0.000003099 0.000036815 -0.000003409 0.000003756 0.000009945 0.000001154 -0.000014313 0.000027239 0.000028786 -0.000012649 -0.000151971 -0.000062336 -0.000006615 -0.000043657 0.000013443 -0.000133777 -0.000000869 -0.000006600 -0.000010330 -0.000009464 -0.000003086 0.000008637 -0.000009825 0.000006051 0.000000613 0.000002351 -0.000000776 -0.000000370 -0.000001160 -0.000010046 0.000006379 -0.000000058 0.000004159 -0.000008352 0.000001197 0.000004317 -0.000001685 -0.000000350 -0.000005371 0.000000361 -0.000000658 0.000006843 0.000002697 0.000008497 -0.000008918 0.000006289 0.000001577 -0.000003497 -0.000001534 -0.000004596 -0.000011388 0.000008806 -0.000002824 0.000003423 -0.000013553 0.000007279 0.000001338 -0.000001358 0.000001329 0.000000894 0.000000002 0.000012784 0.000017719 0.000000107 0.000020418 0.000011815 -0.000004220 0.000008331 0.000002173 0.000014524 184.10459999999995 AuxInfo=1/0/N:11,12,9,10,7,13,8,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,11.1/rA:32OOOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s5;s2s5;s7;s9;s6;s6;s3s10;s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000237214 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,9,10,7,13,8,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,11.1/rA:32OOOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s5;s2s5;s7;s9;s6;s6;s3s10;s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10303.inp" -scrdir="/scratch/" chk=000237214-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 000237214 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 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000278 0.000067 0.097241 0.030349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.513699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.4474140303 176 408 176 55 55 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 32 32 32 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 0 184.10459999999995 AuxInfo=1/0/N:11,12,9,10,7,13,8,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,11.1/rA:32OOOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s5;s2s5;s7;s9;s6;s6;s3s10;s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378291 0.000000 7.501756 8.418555 0.000000 7.927821 8.508098 2.347430 0.000000 1.486938 2.367557 6.393608 6.882100 0.000000 1.492395 1.492382 8.710135 8.937234 2.412598 0.000000 2.446609 3.748667 5.059951 5.597043 1.531380 3.694054 0.000000 2.355801 1.474703 6.986830 7.056181 1.542720 2.382848 2.608459 0.000000 3.846685 4.600024 3.872650 4.572199 2.564261 4.928753 1.546896 3.228855 0.000000 5.007226 6.031226 2.497433 3.414432 3.935065 6.223812 2.563206 4.649422 1.546504 0.000000 2.440769 2.489048 9.382521 9.313164 3.528634 1.531907 4.470815 3.292105 5.804806 6.922792 0.000000 2.486884 2.434722 9.752679 10.215835 3.390154 1.530195 4.771875 3.554686 5.940747 7.285824 2.574499 0.000000 6.343979 7.059366 1.498799 2.808560 5.110147 7.464044 3.925438 5.625005 2.546416 1.534252 8.243974 8.478388 0.000000 8.122405 8.938931 1.386452 1.247364 7.074155 9.265354 5.705147 7.485645 4.624987 3.245259 9.755042 10.444385 2.454625 0.000000 2.129970 2.774398 6.567755 7.354313 1.111497 2.900561 2.185748 2.188829 2.806791 4.232350 4.266542 3.409485 5.234128 7.419904 0.000000 2.677108 3.919625 5.227511 5.345528 2.159652 3.802849 1.107363 2.809449 2.192374 2.822017 4.198350 5.097045 4.243224 5.617248 3.091428 0.000000 2.631374 4.451236 5.155947 6.009878 2.153238 4.078950 1.106900 3.525795 2.183507 2.780540 4.854757 4.951919 4.208423 5.916938 2.527246 1.777730 0.000000 3.323600 2.080055 6.904135 6.999708 2.236131 3.288490 3.165969 1.101306 3.284747 4.758193 4.286511 4.216139 5.460645 7.440146 2.466662 3.526806 4.125466 0.000000 2.796055 2.143140 6.821393 6.553999 2.195747 2.867745 2.728477 1.110551 3.349654 4.548798 3.275767 4.267909 5.558344 7.122536 3.097540 2.489532 3.732275 1.813230 0.000000 4.192177 4.378159 4.177011 4.410236 2.826458 5.006459 2.188304 2.915965 1.109353 2.180160 5.815953 6.115486 2.773217 4.720093 3.167161 2.537219 3.101340 2.742444 2.893727 0.000000 4.130298 4.807835 4.150125 5.249094 2.780304 5.175664 2.183746 3.564946 1.110025 2.185281 6.272744 5.944187 2.776419 5.134068 2.562303 3.104632 2.548653 3.424121 3.982583 1.780025 0.000000 5.146952 6.167972 2.754045 2.926202 4.238977 6.317659 2.799566 4.789602 2.182048 1.106385 6.779912 7.531825 2.167071 3.021426 4.780834 2.604399 3.110486 5.027727 4.433703 2.527629 3.098563 0.000000 5.098805 6.486379 2.704904 4.078701 4.212255 6.456700 2.796438 5.216514 2.184813 1.106940 7.178779 7.397708 2.168211 3.627553 4.408083 3.159088 2.555720 5.437535 5.215675 3.096881 2.539873 1.784261 0.000000 3.410875 2.808375 10.347209 10.191205 4.397936 2.176229 5.464252 3.903797 6.716759 7.899767 1.103617 2.793115 9.163417 10.695260 5.036576 5.210525 5.905146 4.760486 3.911020 6.621693 7.142511 7.758525 8.211653 0.000000 2.704914 2.687886 8.830952 8.536685 3.503641 2.174317 4.180806 3.080362 5.435921 6.444429 1.102994 3.515654 7.743951 9.071235 4.434461 3.677884 4.707714 4.091188 2.699704 5.339650 6.068703 6.158744 6.803576 1.795201 0.000000 2.660622 3.441193 9.665044 9.689956 4.006655 2.173779 4.765307 4.126145 6.227417 7.212108 1.103882 2.885475 8.625904 10.052223 4.717154 4.462470 4.917356 5.172648 4.106844 6.403702 6.701419 7.043814 7.317027 1.796536 1.790889 0.000000 2.687267 2.689145 9.416410 10.086382 3.219555 2.170744 4.634523 3.574864 5.629088 7.018100 3.515055 1.102519 8.108172 10.224732 2.882251 5.186411 4.762661 4.033244 4.488107 5.862791 5.435288 7.420863 7.092641 3.823486 4.332151 3.844709 0.000000 3.440364 2.660792 10.609008 10.952825 4.219660 2.172702 5.664408 4.031317 6.752711 8.153821 2.877505 1.103911 9.287291 11.259303 4.240409 5.931193 5.957475 4.565587 4.703573 6.788814 6.756966 8.372726 8.352238 2.656387 3.835507 3.339253 1.791983 0.000000 2.800442 3.406159 10.189918 10.723504 3.989732 2.174281 5.189763 4.407780 6.493107 7.718715 2.799191 1.103535 9.003626 10.891155 4.044684 5.461891 5.163644 5.172876 5.018969 6.803540 6.522235 7.932304 7.695201 3.066941 3.831318 2.671945 1.795281 1.796035 0.000000 6.575912 7.264698 2.059315 3.787649 5.283860 7.691431 4.267522 5.891563 2.835125 2.198046 8.637138 8.544531 1.102193 3.270393 5.172612 4.821582 4.448821 5.617499 6.022409 3.165484 2.611681 3.099497 2.529998 9.540169 8.254962 9.026281 8.039933 9.357110 9.083662 0.000000 6.605921 6.972232 2.127256 2.481577 5.299182 7.566128 4.261886 5.506317 2.828158 2.191713 8.295150 8.656051 1.105303 2.571735 5.493696 4.463343 4.785703 5.213141 5.342964 2.599409 3.163317 2.516721 3.097139 9.139231 7.715433 8.793578 8.329659 9.369620 9.280829 1.811550 0.000000 9.024119 9.969312 2.026803 2.095719 8.037202 10.222616 6.618610 8.528289 5.605091 4.147319 10.681907 11.385805 3.390083 1.106302 8.368015 6.516964 6.710915 8.516531 8.161279 5.786745 6.068267 3.919916 4.316224 11.648032 9.999409 10.912501 11.163369 12.234932 11.776732 4.054135 3.623869 0.000000 C10H18O4 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 0 184.10459999999995 AuxInfo=1/0/N:11,12,9,10,7,13,8,14,5,6,4,3,2,1/E:(1,2)/CRV:8.3,11.1/rA:32OOOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s5;s2s5;s7;s9;s6;s6;s3s10;s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0525528 0.1849485 0.1818591 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= 7260 NPrTT= 36394 LenC2= 6283 LenP2D= 20609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.84D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.552494862386 -691.656364770939 -0.103869908553 -691.702055821896 -0.045691050957 -691.278446982113 0.423608839783 -691.838237440103 -0.559790457989 -691.870095262120 -0.031857822017 -691.872975443954 -0.002880181835 -691.873072542294 -0.000097098339 -691.873080113206 -0.000007570912 -691.873094404281 -0.000014291075 -691.873094413416 -0.000000009135 -691.873094558934 -0.000000145518 -691.873094591817 -0.000000032883 -691.873094620947 -0.000000029130 -691.873094621456 -0.000000000509 -691.873094621480 -0.000000000024 -691.873094621485 -0.000000000005 -691.873094621 17 6.885784576855e+02 -3.420166413079e+03 1.138267446742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095611. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.23D+02 5.75D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 5.75D+01 2.36D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 1.61D-01 3.38D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 3.89D-05 6.76D-04. 47 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 2.47D-09 7.93D-06. 3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 2.80D-13 4.64D-08. 1 vectors produced by pass 6 Test12= 6.72D-15 1.01D-09 XBig12= 1.50D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 435 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.387 2.401 107.948 0.435 -0.072 98.573 195.168 0.352 197.023 -4.210 10.625 170.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1391.100S 2018-01-10T09:11:39.000+01:00 -18.81765 -18.77440 -18.76564 -18.76316 -10.03216 -10.00004 -9.96356 -9.95710 -9.94877 -9.91288 -9.91009 -9.90535 -9.88481 -9.88442 -1.01592 -0.97663 -0.94231 -0.89032 -0.75152 -0.72710 -0.68778 -0.64381 -0.62809 -0.60929 -0.56338 -0.53215 -0.52596 -0.50894 -0.47897 -0.46177 -0.43461 -0.42898 -0.41819 -0.41166 -0.40133 -0.39389 -0.38596 -0.37452 -0.36638 -0.36295 -0.34821 -0.34009 -0.33224 -0.33031 -0.32604 -0.31676 -0.31201 -0.30223 -0.29914 -0.28589 -0.27085 -0.26476 -0.24054 -0.21484 -0.20603 -0.05980 0.03306 0.04668 0.06543 0.07656 0.08450 0.09370 0.10134 0.10777 0.11150 0.11729 0.12378 0.12561 0.12927 0.13237 0.14306 0.15454 0.15798 0.16386 0.17181 0.17566 0.18062 0.18805 0.19194 0.19263 0.19810 0.20187 0.20926 0.21655 0.21961 0.22600 0.23478 0.24431 0.25414 0.26191 0.27295 0.28804 0.29209 0.29494 0.30903 0.31488 0.32148 0.32800 0.34073 0.34296 0.36271 0.36628 0.37004 0.39095 0.40148 0.40411 0.41446 0.42285 0.42880 0.44465 0.46220 0.47394 0.48620 0.49332 0.52309 0.55592 0.57867 0.60308 0.61387 0.65145 0.68678 0.72655 0.77646 0.80083 0.80459 0.81787 0.83650 0.85325 0.87874 0.88210 0.88653 0.91649 0.93977 0.95586 0.96885 0.99419 0.99677 1.00818 1.01577 1.02548 1.06493 1.07520 1.09339 1.10539 1.10848 1.11971 1.12221 1.13494 1.13942 1.15597 1.17708 1.19015 1.21333 1.24810 1.28019 1.32090 1.33537 1.46694 1.54299 1.69601 1.70754 1.82228 22.35915 22.42475 22.48301 22.51791 22.56890 22.60472 22.62570 22.64131 22.65121 22.66717 41.45355 41.48970 41.53051 41.58390 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 O O O O 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 H H H -0.298869 -0.279640 -0.218053 -0.234266 -0.041021 0.366188 -0.431527 -0.349644 -0.374865 -0.366940 -0.692029 -0.693609 -0.337128 0.009155 0.207610 0.215082 0.224104 0.231520 0.196081 0.210961 0.194082 0.233065 0.214556 0.215721 0.229830 0.224004 0.232629 0.223452 0.214779 0.228944 0.236504 0.209324 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 O O O O C C C C C C C C C C -0.298869 -0.279640 -0.218053 -0.234266 0.166589 0.366188 0.007660 0.077957 0.030178 0.080681 -0.022474 -0.022749 0.128320 0.218479 0.00000 6.00106573e-02 -7.11243690e-01 -3.86033586e-02 1.54386507e+02 2.40077164e+00 1.07947904e+02 4.34668775e-01 -7.23235715e-02 9.85729848e+01 -14.2472 -6.8612 -0.0003 -0.0001 0.0003 6.7467 7.7142 23.8050 32.8001 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.6752 23.4682 32.6937 56.3625 75.9608 110.5943 121.9291 149.8654 168.7402 176.0450 199.6434 220.1622 276.9652 290.6870 322.7192 329.6196 360.3730 414.9464 463.3399 473.1283 483.6237 607.4479 619.2291 700.6635 724.9213 748.9793 768.4436 794.5191 850.0856 862.4744 899.3226 918.4437 930.3866 960.1465 965.6758 980.7877 998.2672 1011.0482 1032.6277 1053.3620 1079.7679 1088.8734 1121.3016 1139.9229 1143.4551 1173.6580 1200.2356 1215.5577 1240.0721 1243.4943 1255.6801 1287.9130 1293.0637 1294.1235 1305.6606 1327.7652 1342.4304 1356.4672 1368.6128 1371.9500 1375.1822 1387.0640 1448.8882 1450.4692 1454.7860 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