Gaussian 09 GINC-KIMIK2027 CBGUSER 000041948 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:11,12,15,20,17,13,10,14,16,9,6,4,8,7,19,18,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;s6;s5;s3s6;s4s7;s4;s8s11;s5;s8;s6;s7;s13;s1s14s17;s2s16;s15s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-821.inp" -scrdir="/scratch/" chk=000041948.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041948 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 20 18 31 19 32 4 5 9 10 11 8 13 7 9 15 10 16 12 14 21 22 12 23 24 17 25 18 26 20 27 19 28 18 29 20 30 1.36 0.9726 1.361 0.9727 1.4165 1.441 1.4185 1.4059 1.3975 1.4194 1.4177 1.4064 1.408 1.4058 1.4013 1.4055 1.3965 1.4054 1.0888 1.0907 1.3908 1.0885 1.0884 1.3976 1.087 1.3913 1.0893 1.3951 1.0881 1.3948 1.0886 1.3861 1.0867 1.3908 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 4 4 5 3 3 10 3 3 8 7 7 9 6 6 10 5 5 12 3 3 6 4 4 7 4 4 12 8 8 11 5 5 17 8 8 18 6 6 20 7 7 19 13 13 18 1 1 14 2 2 16 15 15 19 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 32 5 9 9 10 11 11 8 13 13 9 15 15 10 16 16 12 14 14 6 21 21 7 22 22 12 23 23 11 24 24 17 25 25 18 26 26 20 27 27 19 28 28 18 29 29 14 17 17 16 20 20 19 30 30 108.975 108.9121 119.1821 116.6348 124.1831 120.6612 119.9356 119.4032 119.2208 124.1967 116.5825 119.1657 119.1694 121.6649 118.9105 119.4603 121.6293 119.9118 120.6422 119.4461 122.9282 119.8302 117.2416 121.6996 119.3276 118.9728 120.9386 120.689 118.3724 120.8112 120.748 118.4409 122.2132 121.1498 116.6369 121.0278 119.7932 119.179 120.8069 120.4734 118.7196 120.7011 120.1761 119.1228 119.986 119.5687 120.4453 120.2246 120.2272 119.5482 120.0404 120.0455 119.9141 119.9482 119.2642 120.7876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 31 31 32 32 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 10 10 3 3 13 13 3 3 8 8 9 9 15 15 7 7 15 15 7 7 9 9 6 6 16 16 6 6 10 10 5 5 14 14 5 5 12 12 4 4 23 23 5 5 25 25 8 8 26 26 6 6 27 27 7 7 28 28 13 13 29 29 2 2 16 16 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 19 19 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 18 18 18 18 20 20 20 20 14 17 16 20 10 11 10 11 8 13 8 13 6 21 6 21 7 22 7 22 12 23 12 23 12 14 12 14 17 25 17 25 10 16 10 16 3 21 3 21 20 27 20 27 4 22 4 22 19 28 19 28 11 24 11 24 18 26 18 26 8 24 8 24 18 29 18 29 1 17 1 17 19 30 19 30 2 20 2 20 1 14 1 14 15 30 15 30 -0.0321 -179.9834 -179.9933 -0.003 179.9907 0.0002 -0.0002 -179.9908 0.0044 179.9946 179.9946 -0.0152 -0.0046 -179.9936 -179.9951 0.0159 0.0049 -179.9999 179.9955 -0.0093 0.0 -179.9999 -179.9907 0.0094 -0.0093 -179.9951 179.9998 0.014 179.9953 -0.0023 -0.0143 179.9881 0.0 180.0 179.9953 -0.0047 0.0048 179.9941 -179.9904 -0.0011 0.019 179.9938 -179.9857 -0.011 -0.0048 180.0 179.9952 0.0 -0.0048 179.9939 179.9952 -0.0061 0.0096 -179.994 179.9956 -0.008 -0.0049 -179.9941 -179.9908 0.02 -0.0049 179.9986 179.995 -0.0015 0.0051 179.9992 -179.9971 -0.003 -179.9564 -0.0048 0.0328 179.9844 -0.0239 179.9948 -179.9991 0.0197 179.9903 0.0 -0.0084 -179.9987 179.9564 0.0047 -0.0377 -179.9893 -179.9761 0.0049 0.0142 179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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= 10440 NPrTT= 54412 LenC2= 9048 LenP2D= 30002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.97D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01735 0.01776 0.01812 0.01905 0.01935 0.01946 0.01992 0.01996 0.01999 0.02005 0.02028 0.02030 0.02044 0.02060 0.02084 0.02086 0.02086 0.02108 0.02145 0.02157 0.02172 0.02178 0.02179 0.02187 0.02191 0.02204 0.02208 0.02221 0.02237 0.12287 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16067 0.17183 0.21713 0.22426 0.22593 0.22727 0.23306 0.23552 0.23998 0.24449 0.24613 0.24805 0.24836 0.25001 0.25080 0.25289 0.34729 0.34858 0.34969 0.34984 0.34990 0.35010 0.35033 0.35171 0.35197 0.35253 0.37076 0.38034 0.38148 0.40200 0.40399 0.41331 0.41840 0.41915 0.43189 0.44302 0.44792 0.44864 0.44967 0.45051 0.45518 0.45709 0.45965 0.46012 0.46799 0.47182 0.47915 0.52449 0.52837 0.52943 0.53021 RFO step: Lambda=-3.72561963D-06. 1 2 0.00063949 0.00000040 0.00000037 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 D82 D83 D84 D85 D86 D87 D88 2.65508 1.87014 2.65813 1.86931 2.75684 2.77897 2.66542 2.66632 2.74071 2.72402 2.69733 2.75280 2.68627 2.71655 2.68516 2.71014 2.74327 2.69316 2.07034 2.07350 2.60311 2.07232 2.07252 2.64542 2.06800 2.65272 2.07646 2.62975 2.07165 2.63245 2.06828 2.68563 2.06674 2.71842 2.07540 1.93713 1.93748 2.07669 2.05711 2.14938 2.09806 2.08113 2.10400 2.08520 2.14615 2.05184 2.08798 2.06615 2.12905 2.06064 2.08599 2.13655 2.08783 2.09707 2.09828 2.13477 2.09857 2.04985 2.12780 2.07579 2.07959 2.11917 2.06201 2.10201 2.11636 2.06502 2.10181 2.13077 2.09448 2.05793 2.10203 2.07656 2.10460 2.11503 2.07640 2.09175 2.09719 2.10285 2.08314 2.08778 2.12103 2.07437 2.15559 2.03070 2.09690 2.05570 2.11768 2.10981 2.09218 2.10100 2.09001 -0.00012 3.14153 -3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00000 3.14157 -3.14158 -0.00001 -0.00001 -3.14159 3.14157 -0.00001 0.00000 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00002 -3.14159 0.00001 -0.00002 3.14158 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14158 -3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 -0.00001 -3.14158 3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00001 -3.14156 -0.00002 0.00002 3.14156 -0.00001 3.14158 -3.14159 -0.00001 -3.14159 0.00001 -0.00001 3.14159 3.14157 0.00003 -0.00003 -3.14157 -3.14159 0.00001 -0.00001 -3.14159 0.00025 -0.00024 0.00021 -0.00019 -0.00037 -0.00012 0.00028 0.00015 -0.00017 -0.00054 0.00043 -0.00046 0.00008 -0.00021 -0.00003 -0.00013 -0.00011 0.00030 -0.00006 -0.00004 0.00016 -0.00008 -0.00007 -0.00019 -0.00013 -0.00014 -0.00014 0.00013 -0.00004 -0.00006 -0.00002 -0.00012 -0.00001 -0.00029 -0.00011 -0.00023 -0.00025 0.00002 -0.00014 0.00012 0.00009 0.00011 -0.00020 -0.00002 0.00000 0.00002 0.00002 0.00016 -0.00018 0.00005 0.00002 -0.00006 0.00015 0.00006 -0.00020 0.00002 0.00002 -0.00004 -0.00003 0.00008 -0.00004 -0.00014 0.00006 0.00008 -0.00011 0.00005 0.00006 -0.00006 0.00003 0.00003 -0.00013 0.00003 0.00010 -0.00013 0.00002 0.00010 -0.00008 0.00004 0.00004 -0.00002 0.00014 -0.00012 -0.00007 -0.00007 0.00014 0.00004 -0.00013 0.00008 -0.00005 0.00000 0.00005 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 0.00000 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 0.00056 0.00014 0.00057 0.00010 -0.00008 0.00006 -0.00014 -0.00026 0.00024 -0.00040 0.00005 -0.00007 -0.00011 0.00005 -0.00005 -0.00003 0.00029 0.00002 0.00002 0.00002 -0.00034 0.00002 -0.00001 -0.00016 0.00001 -0.00039 -0.00009 -0.00019 0.00003 -0.00015 -0.00006 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-0.00007 -0.00011 -0.00005 -0.00052 -0.00035 -0.00150 -0.00166 -0.00005 -0.00045 0.00050 0.00038 0.00045 -0.00083 -0.00016 -0.00008 0.00024 0.00008 0.00064 -0.00073 0.00009 0.00001 -0.00010 0.00062 0.00032 -0.00094 0.00006 0.00022 -0.00028 -0.00017 0.00051 -0.00034 -0.00049 -0.00019 0.00067 -0.00037 -0.00021 0.00058 -0.00038 0.00003 0.00035 -0.00076 0.00002 0.00074 -0.00049 -0.00024 0.00072 -0.00048 0.00019 0.00029 -0.00017 0.00125 -0.00109 -0.00011 -0.00063 0.00075 0.00008 -0.00066 0.00057 -0.00026 0.00019 0.00007 0.00006 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 2.65596 1.86977 2.65893 1.86900 2.75600 2.77874 2.66606 2.66656 2.74058 2.72251 2.69844 2.75175 2.68645 2.71616 2.68509 2.70987 2.74330 2.69393 2.07019 2.07340 2.60329 2.07213 2.07232 2.64491 2.06762 2.65223 2.07602 2.62996 2.07157 2.63223 2.06821 2.68552 2.06669 2.71790 2.07505 1.93563 1.93583 2.07664 2.05666 2.14988 2.09845 2.08157 2.10316 2.08504 2.14608 2.05207 2.08807 2.06680 2.12832 2.06074 2.08600 2.13645 2.08845 2.09740 2.09734 2.13483 2.09878 2.04957 2.12763 2.07630 2.07925 2.11868 2.06182 2.10268 2.11599 2.06480 2.10240 2.13039 2.09452 2.05828 2.10127 2.07658 2.10534 2.11455 2.07616 2.09247 2.09672 2.10303 2.08344 2.08761 2.12229 2.07329 2.15547 2.03007 2.09764 2.05578 2.11702 2.11039 2.09192 2.10118 2.09008 -0.00006 3.14153 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14158 0.00000 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000541 0.000110 0.003287 0.000640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.386430e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 20 18 31 19 32 4 5 9 10 11 8 13 7 9 15 10 16 12 14 21 22 12 23 24 17 25 18 26 20 27 19 28 18 29 20 30 1.405 0.9896 1.4066 0.9892 1.4589 1.4706 1.4105 1.411 1.4503 1.4415 1.4274 1.4567 1.4215 1.4375 1.4209 1.4341 1.4517 1.4252 1.0956 1.0973 1.3775 1.0966 1.0967 1.3999 1.0943 1.4038 1.0988 1.3916 1.0963 1.393 1.0945 1.4212 1.0937 1.4385 1.0983 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001 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 18 19 4 4 5 3 3 10 3 3 8 7 7 9 6 6 10 5 5 12 3 3 6 4 4 7 4 4 12 8 8 11 5 5 17 8 8 18 6 6 20 7 7 19 13 13 18 1 1 14 2 2 16 15 15 19 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 32 5 9 9 10 11 11 8 13 13 9 15 15 10 16 16 12 14 14 6 21 21 7 22 22 12 23 23 11 24 24 17 25 25 18 26 26 20 27 27 19 28 28 18 29 29 14 17 17 16 20 20 19 30 30 110.9892 111.0096 118.9857 117.8638 123.1505 120.2101 119.2398 120.5501 119.473 122.9655 117.5615 119.6327 118.382 121.9853 118.0662 119.5187 122.4151 119.624 120.1533 120.2227 122.3133 120.239 117.4478 121.9139 118.9342 119.1519 121.4193 118.1443 120.4364 121.2583 118.3167 120.4251 122.084 120.0051 117.9109 120.4372 118.978 120.5848 121.1825 118.969 119.8485 120.1604 120.4842 119.3554 119.6208 121.5263 118.8529 123.506 116.3507 120.1432 117.7828 121.3339 120.8833 119.8732 120.3782 119.7486 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 D81 D82 D83 D84 D85 D86 D87 31 31 32 32 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 10 10 3 3 13 13 3 3 8 8 9 9 15 15 7 7 15 15 7 7 9 9 6 6 16 16 6 6 10 10 5 5 14 14 5 5 12 12 4 4 23 23 5 5 25 25 8 8 26 26 6 6 27 27 7 7 28 28 13 13 29 29 2 2 16 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 18 18 19 19 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 18 18 18 18 20 20 20 14 17 16 20 10 11 10 11 8 13 8 13 6 21 6 21 7 22 7 22 12 23 12 23 12 14 12 14 17 25 17 25 10 16 10 16 3 21 3 21 20 27 20 27 4 22 4 22 19 28 19 28 11 24 11 24 18 26 18 26 8 24 8 24 18 29 18 29 1 17 1 17 19 30 19 30 2 20 2 20 1 14 1 14 15 30 15 -0.0066 179.9963 -179.9995 0.0001 180.0009 0.0004 0.0002 -180.0003 -0.0002 -180.0013 180.0005 -0.0006 -0.0005 180.0004 -180.0011 -0.0003 0.0002 -180.0003 180.0007 0.0002 -0.0002 180.0001 -180.0007 -0.0003 -0.0001 180.0002 180.0009 0.0012 180.0002 0.0005 -0.0009 -180.0005 0.0002 -179.9999 -180.0002 -0.0003 0.0003 -180.0006 180.0007 -0.0001 0.0007 -179.9997 180.0002 -0.0002 -0.0004 180.0001 -180.0004 0.0001 -0.0004 -179.9995 -180.0005 0.0004 0.0002 180.0003 -180.0001 0.0 -0.0001 -179.9998 180.0002 0.0006 -0.0001 -180.0002 -180.0005 -0.0006 -0.0006 180.0 -180.001 -0.0004 180.0016 -0.0014 0.0012 -180.0018 -0.0003 -180.0008 180.0001 -0.0004 180.0003 0.0007 -0.0005 179.9999 -180.001 0.0018 -0.0016 180.0012 180.0 0.0005 -0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:11,12,15,20,17,13,10,14,16,9,6,4,8,7,19,18,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;s6;s5;s3s6;s4s7;s4;s8s11;s5;s8;s6;s7;s13;s1s14s17;s2s16;s15s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.070648 0.000000 5.646435 6.448474 0.000000 6.427208 6.101885 1.416539 0.000000 4.206137 7.875532 1.441001 2.464473 0.000000 7.955144 4.170379 2.483171 2.820208 3.820529 0.000000 8.507549 3.674306 2.864763 2.451674 4.305178 1.406448 0.000000 3.674733 8.792992 2.467436 2.824614 1.419416 4.949192 5.125012 0.000000 6.576393 5.578270 1.418531 2.412561 2.526980 1.408008 2.427080 3.795953 0.000000 7.821243 4.837439 2.452444 1.405937 3.759267 2.418109 1.401282 4.230221 2.770062 0.000000 6.064231 7.257785 2.436257 1.397501 2.816935 4.217350 3.715696 2.423703 3.702355 2.420519 0.000000 4.805081 8.509912 2.819657 2.426109 2.437591 5.092829 4.877006 1.396493 4.235883 3.701534 1.390834 0.000000 3.655163 8.611967 2.526419 3.792237 1.417715 4.442564 5.257223 2.413635 3.034793 4.976385 4.232285 3.702124 0.000000 2.385493 10.166025 3.761074 4.229704 2.454216 6.231082 6.508522 1.405362 4.978748 5.635011 3.699614 2.419681 2.770724 0.000000 8.961573 3.655579 3.769307 4.225942 4.983953 1.405764 2.425191 6.222560 2.456981 3.700056 5.622961 6.472783 5.331955 7.435125 0.000000 9.912352 2.387079 4.270200 3.742150 5.710637 2.428541 1.405467 6.495804 3.710552 2.450424 4.870706 6.132746 6.636512 7.888957 2.782847 0.000000 2.380923 10.007729 3.804513 4.927723 2.464923 5.839298 6.611987 2.799277 4.431872 6.211974 5.068897 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13223 0.85949 0.94707 0.88085 1.02515 1.14699 1.31434 0.24653 0.33365 0.52264 1.13224 0.85949 0.94758 0.88124 1.01387 1.15649 1.31430 0.23147 0.35006 0.52243 1.17426 0.81367 0.74988 0.44445 0.92554 0.92677 0.78615 -0.11236 -0.16379 0.21560 1.17426 0.81371 0.75702 0.39184 0.94462 0.93327 0.77884 -0.11328 -0.36377 0.20286 1.17425 0.81373 0.74915 0.44580 0.92037 0.92277 0.80125 -0.13456 -0.11021 0.21501 1.17424 0.81372 0.75556 0.39211 0.93903 0.92988 0.79167 -0.13169 -0.31328 0.20114 1.17426 0.81370 0.75747 0.39212 0.94083 0.93635 0.77761 -0.12200 -0.32740 0.20032 1.17427 0.81374 0.75927 0.37788 0.93297 0.94068 0.77701 -0.23365 -0.25234 0.19356 1.17430 0.81384 0.74436 0.60023 0.92348 0.94066 0.76724 0.17321 0.24256 0.25408 1.17430 0.81384 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0.51511 0.23016 0.51876 0.25498 0.49344 0.15068 0.49397 0.15102 -0.1967 0.4024 -0.0002 0.4479 -96.1768 -99.7383 -122.5677 -23.0079 -0.0001 0.0003 9.9841 6.4226 -16.4068 -23.0079 -0.0001 0.0003 -17.9415 -1.6789 -0.0022 -15.7614 7.8678 -0.0001 0.1587 -0.5195 -0.0009 0.0045 -6813.6533 -1172.6657 -133.1411 -1022.1956 -0.0002 8.0180 -0.0003 0.0056 0.0054 -1425.4329 -1438.6212 -273.0569 0.0336 0.0059 10.6622 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 0 248.19139999999987 AuxInfo=1/0/N:11,12,15,20,17,13,10,14,16,9,6,4,8,7,19,18,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;s6;s5;s3s6;s4s7;s4;s8s11;s5;s8;s6;s7;s13;s1s14s17;s2s16;s15s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.222765 0.000000 5.734116 6.522761 0.000000 6.564018 6.170213 1.458855 0.000000 4.263551 7.979560 1.470569 2.523899 0.000000 8.012898 4.258917 2.480667 2.853543 3.842554 0.000000 8.629089 3.720379 2.896689 2.475792 4.366469 1.456717 0.000000 3.765520 8.913773 2.515236 2.886826 1.441489 4.995106 5.200301 0.000000 6.613796 5.680055 1.410480 2.457869 2.533880 1.421513 2.488058 3.826538 0.000000 7.957718 4.899154 2.488068 1.410953 3.818527 2.467548 1.420928 4.297686 2.828161 0.000000 6.202416 7.383719 2.509717 1.450320 2.879987 4.303839 3.799168 2.465797 3.781754 2.484852 0.000000 4.968294 8.618437 2.882658 2.466552 2.500799 5.153152 4.941712 1.451674 4.291555 3.747224 1.377508 0.000000 3.690539 8.697826 2.546421 3.853096 1.427365 4.440074 5.306845 2.453427 3.018600 5.031984 4.305504 3.786404 0.000000 2.474290 10.303031 3.822650 4.311810 2.484520 6.286968 6.601111 1.425160 5.016664 5.722543 3.757621 2.494238 2.818005 0.000000 9.025353 3.741235 3.800034 4.290775 5.034234 1.437537 2.485834 6.298149 2.500416 3.772446 5.741094 6.566440 5.348788 7.516865 0.000000 10.063234 2.397046 4.330468 3.797095 5.800507 2.497493 1.434145 6.603912 3.792517 2.502109 4.986760 6.229417 6.709199 8.014346 2.846709 0.000000 2.401327 10.096768 3.831903 4.996966 2.473820 5.839670 6.667791 2.839399 4.418289 6.276297 5.144862 4.291067 1.399898 2.448245 6.725355 8.082322 0.000000 1.405009 10.829801 4.330883 5.179627 2.860606 6.637980 7.224812 2.455319 5.252766 6.565325 4.920563 3.780782 2.438464 1.403761 7.698510 8.658934 1.421174 0.000000 10.830750 1.406624 5.153801 4.926143 6.599819 2.852469 2.450468 7.585397 4.273790 3.763549 6.225507 7.392176 7.291940 8.957384 2.449509 1.393031 8.691155 9.441721 0.000000 10.364585 2.480412 4.945314 5.134023 6.280972 2.464678 2.851963 7.459688 3.770436 4.272226 6.552409 7.544864 6.706176 8.743385 1.391605 2.463141 8.092348 9.018014 1.438524 0.000000 6.394824 6.278441 2.178573 3.462900 2.780999 2.157939 3.466411 4.209300 1.095577 3.923341 4.681675 4.966405 2.704995 5.184326 2.699304 4.653136 4.049041 5.122062 4.888096 4.085784 0.000000 8.663531 5.023753 3.477519 2.166282 4.688754 3.465245 2.177606 4.915177 3.925351 1.097251 2.694507 4.068143 5.986928 6.313292 4.658580 2.735871 7.162460 7.299915 4.120894 4.922002 5.020587 0.000000 7.117143 7.429816 3.492956 2.192359 3.976557 4.921020 4.114964 3.463640 4.647258 2.696210 1.096626 2.151886 5.402097 4.644442 6.331639 5.075060 6.213917 5.894180 6.413131 6.961235 5.622446 2.439455 0.000000 5.074509 9.533952 3.979280 3.463749 3.482562 6.223138 5.913960 2.195581 5.388282 4.634866 2.151853 1.096730 4.647155 2.702393 7.644722 7.136920 4.905168 4.102001 8.356423 8.586909 6.047839 4.767829 2.488435 0.000000 4.543464 8.283466 2.789519 4.234181 2.190253 4.070465 5.177642 3.454160 2.709173 5.201780 4.978223 4.683550 1.094338 3.911966 4.725857 6.501360 2.142780 3.418625 6.883656 6.114823 2.030536 6.242385 6.060637 5.620505 0.000000 2.747728 11.054392 4.694318 4.927765 3.473438 7.174893 7.334072 2.180787 5.973230 6.312678 4.077927 2.704157 3.916787 1.098813 8.462016 8.712210 3.448778 2.178898 9.745042 9.639572 6.226871 6.753659 4.776720 2.446678 5.010779 0.000000 8.845006 4.633994 4.139776 4.930165 5.149461 2.189719 3.478716 6.521489 2.732628 4.652668 6.359772 7.011461 5.163739 7.610663 1.096268 3.942969 6.471170 7.590267 3.445938 2.157995 2.469869 5.614625 7.069604 8.106979 4.361231 8.622885 0.000000 10.659923 2.601506 4.990956 4.169113 6.434318 3.495170 2.201647 7.053519 4.684636 2.762984 5.130131 6.462899 7.475794 8.478590 3.940993 1.094488 8.813515 9.257744 2.152507 3.450738 5.622177 2.541299 4.980587 7.260743 7.379284 9.071210 5.037212 0.000000 2.590136 10.739089 4.725108 5.983157 3.469728 6.494071 7.463957 3.932870 5.088014 7.206229 6.219300 5.384492 2.181044 3.429263 7.210008 8.848145 1.093672 2.171623 9.334475 8.599079 4.514110 8.138223 7.295174 5.976808 2.484269 4.340050 6.799881 9.645479 0.000000 11.169027 2.726251 5.922790 6.207642 7.196283 3.461767 3.950091 8.434806 4.662828 5.370468 7.635202 8.595085 7.482170 9.676615 2.165295 3.449677 8.841175 9.855017 2.200763 1.098255 4.792355 6.002588 8.059044 9.648519 6.782811 10.607540 2.492622 4.344836 9.251348 0.000000 0.989633 12.718211 6.195461 6.843007 4.746219 8.575543 9.056840 3.961174 7.210905 8.253409 6.274598 4.951593 4.419789 2.546360 9.674559 10.484617 3.246909 1.987339 11.344479 10.981112 7.109347 8.859239 7.089571 4.840696 5.359022 2.396877 9.577181 10.999680 3.563990 11.834544 0.000000 12.728665 0.989194 7.107350 6.911774 8.534041 4.715866 4.436261 9.563011 6.121701 5.711149 8.189265 9.376568 9.125448 10.923850 3.909816 3.234003 10.523138 11.352479 1.988673 2.527845 6.577142 5.932575 8.307604 10.329273 8.606696 11.727989 4.630116 3.571758 11.087204 2.349019 13.279065 0.000000 1.0989572 0.1570579 0.1374187 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= 217 217 217 217 217 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 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= 10440 NPrTT= 54412 LenC2= 9004 LenP2D= 29767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -842.190994306730 -842.294268127710 -0.103273820980 -842.447917953398 -0.153649825688 -842.454373884700 -0.006455931302 -842.469965345332 -0.015591460632 -842.472388209192 -0.002422863859 -842.472559550615 -0.000171341423 -842.472580941326 -0.000021390712 -842.472584959098 -0.000004017771 -842.472517819334 0.000067139764 -842.472517787059 0.000000032275 -842.472518051314 -0.000000264255 -842.472518123681 -0.000000072367 -842.472518131802 -0.000000008122 -842.472518132058 -0.000000000255 -842.472518132113 -0.000000000055 -842.472518132104 0.000000000009 -842.472518132 17 8.396580111718e+02 -4.675529721993e+03 1.636932685785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.74042995e-02 1.58313872e-01 -8.36924401e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025265471 0.020921171 0.000022145 -0.023921500 -0.019508362 0.000005053 -0.015395623 0.029578777 0.000014643 -0.029745349 -0.006245315 0.000010571 0.004894016 0.014283099 -0.000027075 0.021655702 0.018087269 -0.000015484 -0.006161049 -0.022556527 0.000007328 0.014729758 0.013581677 0.000042781 0.017881867 0.001723123 -0.000019197 0.003736691 -0.006981841 -0.000012318 0.039487815 -0.024816137 -0.000001549 -0.030050446 -0.037722220 -0.000014425 0.000556173 0.004301737 0.000018361 0.003860327 -0.001177337 0.000002382 -0.019954952 0.014863917 0.000044825 -0.023326110 -0.006550942 0.000003728 -0.014814238 0.022706731 0.000006540 -0.009813655 -0.020630384 -0.000057764 0.020843633 -0.024802970 -0.000008135 0.021999320 0.031143398 -0.000027681 0.002168457 0.004703908 0.000006187 -0.000238873 -0.004068486 0.000001910 -0.004485329 -0.003738420 0.000002831 0.005399777 -0.002373398 0.000001046 -0.004971869 0.002905493 0.000000466 0.002371562 -0.006832549 0.000001796 0.003373507 0.004353708 -0.000007665 -0.002039559 -0.003771195 -0.000000505 0.003845110 0.003856284 -0.000002987 -0.005970092 0.005791866 0.000003893 0.012048206 -0.010778623 -0.000001416 -0.013228748 0.009752548 -0.000000285 0.039487815 0.013229534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.492539778512 -842.492583147800 -0.000043369288 -842.492575736240 0.000007411560 -842.492595793868 -0.000020057627 -842.492596343442 -0.000000549574 -842.492596390289 -0.000000046847 -842.492596403994 -0.000000013705 -842.492596405161 -0.000000001167 -842.492596405311 -0.000000000150 -842.492596405328 -0.000000000017 -842.492596405335 -0.000000000007 -842.492596405 11 8.382926407107e+02 -4.633726324546e+03 1.616908705567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85944 0.94886 0.89900 0.99268 1.14503 1.31609 0.24672 0.35887 0.53247 1.13231 0.85944 0.94866 0.89863 0.99085 1.14644 1.31632 0.24393 0.36414 0.53290 1.17432 0.81372 0.74733 0.48505 0.91397 0.91448 0.77899 -0.10973 -0.19625 0.21962 1.17434 0.81378 0.75235 0.45829 0.92952 0.90890 0.76959 -0.10692 -0.36537 0.20848 1.17431 0.81377 0.74669 0.48596 0.90705 0.91374 0.79289 -0.11982 -0.13136 0.22071 1.17433 0.81379 0.75127 0.45268 0.92555 0.90740 0.78101 -0.12438 -0.31825 0.20826 1.17435 0.81378 0.75296 0.45518 0.92337 0.91560 0.76854 -0.11323 -0.32903 0.20810 1.17435 0.81381 0.75440 0.45054 0.91675 0.91858 0.76870 -0.21876 -0.25365 0.20292 1.17431 0.81386 0.74401 0.60361 0.91941 0.93880 0.76916 0.18167 0.22693 0.25665 1.17433 0.81387 0.74488 0.61639 0.92120 0.93313 0.77029 0.24397 0.23027 0.26220 1.17437 0.81395 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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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.431454 -0.433627 0.258482 0.457034 0.196065 0.428340 0.430375 0.472354 -0.628407 -0.710544 -0.498791 -0.478037 -0.349117 -0.619730 -0.415875 -0.570058 -0.393411 0.292917 0.301791 -0.405993 0.230480 0.247480 0.240459 0.232139 0.224662 0.231537 0.241722 0.266144 0.252367 0.220460 0.355116 0.355119 0.00000 -1.29809678e-02 1.41536404e-01 4.06937864e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0330 0.3597 0.0001 0.3613 -94.0937 -99.6655 -123.7063 -22.9460 0.0011 -0.0001 11.7281 6.1563 -17.8845 -22.9460 0.0011 -0.0001 -0.7958 -2.6739 0.0042 -19.2120 8.8263 0.0067 0.3707 -0.1323 0.0010 0.0011 -6692.3190 -1230.4052 -135.4686 -1037.0462 0.0749 0.7977 0.0068 0.0275 0.0115 -1474.1345 -1481.0746 -286.7348 0.0086 0.0076 10.8996 0 -842.4925964 3.919E-9 2.548E-4 8.7195612,4.5770943,-13.2966555,-17.0597949,0.0008093,-0.0000828 C01 [X(C18H12O2)] -0.012981 0.1415364 0.0000407 @ 0.000461086 0.000013934 0.000002045 -0.000415799 0.000007800 0.000000113 0.000297812 -0.000462713 -0.000000393 0.000453583 0.000532417 -0.000000226 0.000132204 -0.000847308 -0.000001113 -0.000558638 -0.000452699 -0.000000650 0.000117202 0.000458115 0.000000416 -0.000907454 0.000460919 0.000001633 -0.000147556 0.000262208 -0.000000713 -0.000126996 -0.000236149 -0.000000351 -0.000419397 -0.000109258 -0.000000181 0.000406970 0.000024554 0.000000215 0.000239577 0.000522165 0.000000840 0.000633627 -0.000115294 0.000000627 0.000364400 0.000105981 0.000000808 0.000046779 -0.000070069 0.000001091 -0.000192896 -0.000009396 0.000001629 -0.000540515 -0.000140689 -0.000004447 0.000486854 0.000305276 -0.000000873 -0.000407767 -0.000263091 0.000000395 -0.000045543 -0.000047243 0.000000307 -0.000039669 0.000058358 0.000000129 0.000021361 0.000074567 0.000000245 -0.000039131 0.000063960 -0.000000212 0.000078532 -0.000104993 -0.000000353 -0.000109627 0.000092316 0.000000211 0.000020973 -0.000051894 0.000000022 0.000011526 0.000014133 -0.000000300 0.000106251 -0.000053584 -0.000000023 0.000089233 -0.000075190 -0.000000362 -0.000232003 0.000136681 -0.000000564 0.000215020 -0.000093813 0.000000036 248.19139999999987 AuxInfo=1/0/N:11,12,15,20,17,13,10,14,16,9,6,4,8,7,19,18,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;s6;s5;s3s6;s4s7;s4;s8s11;s5;s8;s6;s7;s13;s1s14s17;s2s16;s15s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000041948 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:11,12,15,20,17,13,10,14,16,9,6,4,8,7,19,18,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;s6;s5;s3s6;s4s7;s4;s8s11;s5;s8;s6;s7;s13;s1s14s17;s2s16;s15s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1258.inp" -scrdir="/scratch/" chk=000041948-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 000041948 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000909 0.000255 0.003495 0.000919 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.358786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.0323871265 224 528 224 68 68 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 0 248.19139999999987 AuxInfo=1/0/N:11,12,15,20,17,13,10,14,16,9,6,4,8,7,19,18,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;s6;s5;s3s6;s4s7;s4;s8s11;s5;s8;s6;s7;s13;s1s14s17;s2s16;s15s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.222765 0.000000 5.734116 6.522760 0.000000 6.564018 6.170213 1.458854 0.000000 4.263552 7.979559 1.470569 2.523898 0.000000 8.012899 4.258917 2.480667 2.853543 3.842554 0.000000 8.629090 3.720378 2.896689 2.475792 4.366469 1.456718 0.000000 3.765520 8.913773 2.515236 2.886827 1.441490 4.995107 5.200302 0.000000 6.613796 5.680055 1.410481 2.457869 2.533879 1.421513 2.488059 3.826538 0.000000 7.957718 4.899153 2.488068 1.410953 3.818527 2.467548 1.420928 4.297687 2.828161 0.000000 6.202416 7.383719 2.509717 1.450321 2.879987 4.303840 3.799168 2.465798 3.781754 2.484852 0.000000 4.968294 8.618437 2.882658 2.466552 2.500799 5.153152 4.941713 1.451674 4.291555 3.747224 1.377508 0.000000 3.690539 8.697826 2.546422 3.853096 1.427365 4.440073 5.306846 2.453426 3.018600 5.031983 4.305504 3.786404 0.000000 2.474290 10.303030 3.822650 4.311810 2.484520 6.286967 6.601112 1.425160 5.016664 5.722543 3.757621 2.494237 2.818005 0.000000 9.025354 3.741234 3.800034 4.290775 5.034234 1.437536 2.485834 6.298149 2.500417 3.772446 5.741094 6.566440 5.348788 7.516865 0.000000 10.063234 2.397045 4.330469 3.797095 5.800507 2.497493 1.434145 6.603913 3.792517 2.502110 4.986761 6.229417 6.709199 8.014346 2.846709 0.000000 2.401327 10.096767 3.831903 4.996966 2.473820 5.839670 6.667791 2.839399 4.418289 6.276296 5.144862 4.291067 1.399898 2.448245 6.725356 8.082322 0.000000 1.405009 10.829800 4.330883 5.179627 2.860606 6.637980 7.224812 2.455319 5.252766 6.565325 4.920563 3.780782 2.438463 1.403762 7.698510 8.658934 1.421174 0.000000 10.830750 1.406624 5.153801 4.926144 6.599819 2.852470 2.450468 7.585397 4.273790 3.763549 6.225507 7.392176 7.291940 8.957384 2.449508 1.393031 8.691155 9.441721 0.000000 10.364586 2.480412 4.945314 5.134023 6.280971 2.464678 2.851963 7.459688 3.770436 4.272227 6.552410 7.544864 6.706175 8.743385 1.391604 2.463141 8.092348 9.018014 1.438524 0.000000 6.394824 6.278440 2.178574 3.462899 2.780999 2.157939 3.466411 4.209300 1.095576 3.923341 4.681675 4.966405 2.704995 5.184326 2.699303 4.653136 4.049041 5.122062 4.888096 4.085783 0.000000 8.663531 5.023753 3.477518 2.166281 4.688754 3.465245 2.177606 4.915177 3.925350 1.097251 2.694507 4.068143 5.986928 6.313291 4.658579 2.735871 7.162460 7.299915 4.120894 4.922002 5.020586 0.000000 7.117143 7.429816 3.492956 2.192359 3.976557 4.921020 4.114965 3.463641 4.647258 2.696210 1.096626 2.151887 5.402097 4.644442 6.331639 5.075060 6.213917 5.894181 6.413132 6.961236 5.622446 2.439455 0.000000 5.074510 9.533951 3.979280 3.463749 3.482562 6.223138 5.913960 2.195582 5.388282 4.634866 2.151852 1.096730 4.647155 2.702393 7.644722 7.136920 4.905167 4.102002 8.356423 8.586908 6.047839 4.767828 2.488434 0.000000 4.543464 8.283466 2.789520 4.234181 2.190253 4.070465 5.177643 3.454160 2.709174 5.201781 4.978224 4.683550 1.094338 3.911966 4.725858 6.501360 2.142780 3.418625 6.883656 6.114824 2.030537 6.242385 6.060638 5.620506 0.000000 2.747729 11.054392 4.694317 4.927765 3.473439 7.174893 7.334072 2.180786 5.973230 6.312678 4.077926 2.704157 3.916788 1.098813 8.462016 8.712211 3.448778 2.178898 9.745042 9.639572 6.226872 6.753659 4.776720 2.446678 5.010779 0.000000 8.845007 4.633993 4.139777 4.930166 5.149461 2.189719 3.478717 6.521489 2.732628 4.652668 6.359772 7.011461 5.163739 7.610663 1.096268 3.942969 6.471171 7.590268 3.445938 2.157995 2.469869 5.614624 7.069605 8.106979 4.361232 8.622886 0.000000 10.659924 2.601506 4.990956 4.169114 6.434318 3.495171 2.201647 7.053520 4.684636 2.762985 5.130132 6.462900 7.475795 8.478591 3.940992 1.094488 8.813515 9.257745 2.152507 3.450738 5.622176 2.541300 4.980588 7.260744 7.379285 9.071211 5.037212 0.000000 2.590136 10.739088 4.725108 5.983157 3.469728 6.494071 7.463958 3.932870 5.088014 7.206229 6.219300 5.384492 2.181044 3.429264 7.210008 8.848145 1.093673 2.171623 9.334475 8.599078 4.514110 8.138223 7.295174 5.976808 2.484268 4.340050 6.799881 9.645479 0.000000 11.169027 2.726251 5.922790 6.207642 7.196283 3.461767 3.950091 8.434806 4.662829 5.370468 7.635203 8.595085 7.482170 9.676615 2.165295 3.449677 8.841175 9.855017 2.200763 1.098255 4.792354 6.002588 8.059044 9.648519 6.782811 10.607540 2.492622 4.344836 9.251347 0.000000 0.989633 12.718210 6.195460 6.843007 4.746219 8.575543 9.056840 3.961174 7.210904 8.253409 6.274598 4.951592 4.419789 2.546360 9.674559 10.484617 3.246908 1.987339 11.344479 10.981112 7.109347 8.859238 7.089571 4.840696 5.359022 2.396877 9.577181 10.999680 3.563990 11.834543 0.000000 12.728665 0.989194 7.107350 6.911774 8.534040 4.715866 4.436261 9.563011 6.121701 5.711149 8.189266 9.376568 9.125448 10.923850 3.909816 3.234003 10.523138 11.352479 1.988672 2.527846 6.577142 5.932575 8.307604 10.329272 8.606696 11.727989 4.630116 3.571758 11.087204 2.349019 13.279064 0.000000 C18H12O2 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 0 248.19139999999987 AuxInfo=1/0/N:11,12,15,20,17,13,10,14,16,9,6,4,8,7,19,18,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;s6;s5;s3s6;s4s7;s4;s8s11;s5;s8;s6;s7;s13;s1s14s17;s2s16;s15s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0989572 0.1570579 0.1374187 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= 10440 NPrTT= 54412 LenC2= 9004 LenP2D= 29767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -842.232638241256 -842.328060390245 -0.095422148990 -842.469064059898 -0.141003669653 -842.479333061494 -0.010269001596 -842.490342387861 -0.011009326367 -842.492450712225 -0.002108324364 -842.492524708879 -0.000073996654 -842.492535251412 -0.000010542533 -842.492539311323 -0.000004059911 -842.492596729494 -0.000057418171 -842.492596766644 -0.000000037150 -842.492596922546 -0.000000155902 -842.492597005952 -0.000000083406 -842.492597015383 -0.000000009431 -842.492597015517 -0.000000000135 -842.492597015566 -0.000000000049 -842.492597015576 -0.000000000010 -842.492597016 17 8.382926351067e+02 -4.633726310953e+03 1.616908691704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237429. 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= 25200 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= 1.07D-14 1.01D-09 XBig12= 1.66D+03 2.71D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.07D-14 1.01D-09 XBig12= 2.18D+02 1.90D+00. 96 vectors produced by pass 2 Test12= 1.07D-14 1.01D-09 XBig12= 1.44D+00 1.33D-01. 96 vectors produced by pass 3 Test12= 1.07D-14 1.01D-09 XBig12= 1.01D-03 3.69D-03. 85 vectors produced by pass 4 Test12= 1.07D-14 1.01D-09 XBig12= 1.39D-07 3.08D-05. 17 vectors produced by pass 5 Test12= 1.07D-14 1.01D-09 XBig12= 1.02D-11 4.21D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.01D-09 XBig12= 3.23D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.525 10.210 212.055 0.002 -0.002 75.969 917.742 15.585 503.078 0.004 -0.006 114.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2378.900S Mon May 8 21:45:14 2017 -18.79692 -18.79574 -9.97173 -9.97155 -9.92227 -9.91975 -9.91903 -9.91835 -9.91799 -9.91751 -9.91727 -9.91575 -9.91086 -9.91031 -9.90853 -9.90811 -9.90787 -9.90641 -9.90404 -9.90209 -0.97433 -0.97319 -0.80642 -0.78814 -0.75708 -0.72734 -0.71070 -0.69255 -0.68124 -0.65657 -0.64403 -0.58801 -0.58390 -0.56334 -0.54533 -0.54385 -0.51643 -0.50075 -0.47254 -0.46913 -0.46139 -0.42843 -0.42343 -0.41598 -0.40007 -0.39176 -0.38590 -0.38044 -0.37058 -0.36750 -0.36255 -0.36215 -0.35373 -0.34192 -0.33683 -0.32824 -0.31336 -0.31178 -0.30184 -0.29879 -0.28404 -0.28369 -0.26716 -0.25372 -0.22976 -0.21171 -0.19438 -0.17309 -0.08726 -0.06295 -0.03900 -0.02160 -0.00133 0.02041 0.02797 0.02888 0.06650 0.08626 0.08797 0.09757 0.11152 0.11186 0.11357 0.13229 0.13819 0.14774 0.15192 0.15255 0.15689 0.16716 0.18158 0.19021 0.20042 0.21435 0.21652 0.22603 0.22838 0.23503 0.24039 0.25388 0.26376 0.27050 0.27169 0.27442 0.28726 0.29090 0.29752 0.30043 0.30546 0.31112 0.32209 0.33091 0.33548 0.33871 0.34252 0.34741 0.34933 0.35824 0.35909 0.36238 0.37154 0.37813 0.38063 0.38145 0.38764 0.39151 0.39394 0.39909 0.40197 0.40931 0.41226 0.41686 0.42464 0.42825 0.44171 0.44778 0.45733 0.47440 0.47845 0.49139 0.49220 0.49926 0.50931 0.52610 0.53666 0.54324 0.54802 0.56140 0.56178 0.57638 0.59064 0.60213 0.60869 0.63857 0.64541 0.66192 0.67163 0.68212 0.69563 0.69971 0.70014 0.70485 0.71588 0.75724 0.77747 0.78698 0.79600 0.82874 0.84847 0.85944 0.87896 0.88649 0.90881 0.93469 0.94461 0.95482 0.96290 0.97539 0.99451 1.00114 1.01115 1.02524 1.03275 1.05806 1.06627 1.07783 1.09192 1.11320 1.15973 1.17375 1.18352 1.21126 1.23501 1.24898 1.28196 1.31071 1.32172 1.37667 1.40097 1.41824 1.44450 1.50285 1.71951 1.72520 22.23225 22.41120 22.46638 22.50759 22.55954 22.56884 22.58959 22.63857 22.64080 22.69818 22.70944 22.71567 22.74810 22.76633 22.76944 22.78669 22.79580 22.82140 41.51524 41.51658 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.431453 -0.433626 0.258481 0.457033 0.196062 0.428341 0.430376 0.472355 -0.628407 -0.710546 -0.498792 -0.478036 -0.349114 -0.619730 -0.415876 -0.570059 -0.393410 0.292917 0.301791 -0.405993 0.230481 0.247480 0.240459 0.232139 0.224661 0.231537 0.241722 0.266144 0.252367 0.220460 0.355116 0.355119 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.076337 -0.078507 0.258481 0.457033 0.196062 0.428341 0.430376 0.472355 -0.397926 -0.463065 -0.258333 -0.245897 -0.124453 -0.388192 -0.174154 -0.303915 -0.141043 0.292917 0.301791 -0.185533 0.00000 -1.30750092e-02 -1.41526584e-01 -3.98089451e-05 4.38524853e+02 1.02099095e+01 2.12054836e+02 1.82872023e-03 -2.14573168e-03 7.59694446e+01 -9.7544 -0.0009 -0.0006 0.0005 3.0218 12.0189 45.1529 72.0285 104.7469 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 45.0936 72.0259 104.7440 124.5139 170.4219 192.6393 238.3640 269.3227 282.5716 300.8276 314.5332 366.8735 367.3681 386.7415 405.5907 406.6971 430.9190 460.6339 468.5186 473.1996 494.4220 534.3147 538.1498 586.8190 598.2517 626.3105 647.7085 686.2588 700.6683 732.2413 760.8683 766.4591 786.1218 797.2965 799.1902 808.2423 836.3288 836.3391 860.1527 875.1788 902.2668 930.4642 942.6450 947.9847 951.5475 958.9091 974.2448 984.1456 1101.9764 1128.3272 1138.4688 1149.4537 1157.7262 1183.5499 1191.6637 1211.0746 1216.8009 1242.1377 1273.0701 1285.0240 1298.0105 1306.5067 1328.6160 1387.6680 1398.0949 1416.1021 1421.9006 1438.5479 1453.4629 1469.3910 1481.6143 1515.1077 1565.8334 1577.2674 1603.8527 1625.1546 1630.5167 1649.6767 3104.9404 3109.2924 3114.8318 3119.5949 3132.1917 3138.5328 3140.5032 3147.4403 3156.6443 3174.1352 3578.4839 3584.2621 6.8970 3.9287 6.3714 6.3693 4.0378 6.1095 7.2453 3.8838 6.0533 5.2629 1.1318 5.0951 1.1296 3.5883 5.2727 4.3209 2.8643 5.4612 2.4859 5.1247 5.5132 2.9337 6.8779 3.4442 6.9606 3.5198 6.6228 6.6759 3.1179 6.6287 6.2202 2.1861 1.6035 1.7295 4.9236 1.4417 5.1223 1.7520 1.6239 1.7132 1.6673 1.8718 3.3184 1.4579 3.5655 1.3647 4.5967 1.4219 2.1552 1.6557 1.5126 1.3521 1.2417 1.2972 1.3157 2.0874 1.5630 1.8822 2.2484 1.4692 3.6599 1.8932 2.7100 2.4275 4.4176 4.7550 2.7657 5.8498 5.3604 3.0553 3.4409 3.9152 5.7405 6.6126 6.0020 6.5281 6.8461 6.5783 1.0914 1.0872 1.0861 1.0912 1.0910 1.0964 1.0984 1.0869 1.0923 1.0962 1.0660 1.0661 0.0083 0.0120 0.0412 0.0582 0.0691 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