Gaussian 09 GINC-KIMIK2024 CBGUSER 000135596 EM64L-G09RevD.01 9-Jul-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:20,19,16,15,11,12,13,17,10,8,9,7,4,5,6,3,18,14,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;;s3s7;s7;s4s9;s4;s6s11;s5;s1s6;s7;s9;s13;s2s14s17;s15;s16s19;s8;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14584.inp" -scrdir="/scratch/" chk=000135596.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 000135596 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 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 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 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 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 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 19 19 20 14 18 4 5 8 10 11 6 13 12 14 8 9 15 21 10 16 22 12 23 24 17 25 18 19 26 20 27 18 28 20 29 30 1.2211 1.221 1.4191 1.4327 1.4201 1.4056 1.4005 1.4083 1.4768 1.3932 1.4764 1.4083 1.4063 1.4057 1.0882 1.4012 1.4056 1.0907 1.3892 1.0886 1.0865 1.3369 1.0831 1.4989 1.3952 1.0882 1.3948 1.088 1.469 1.0838 1.3906 1.086 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 10 3 3 6 5 5 12 8 8 9 3 3 7 7 7 10 4 4 9 4 4 12 6 6 11 5 5 17 1 1 6 7 7 19 9 9 20 13 13 18 2 2 14 15 15 20 16 16 19 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 5 8 8 10 11 11 6 13 13 12 14 14 9 15 15 7 21 21 10 16 16 9 22 22 12 23 23 11 24 24 17 25 25 6 18 18 19 26 26 20 27 27 18 28 28 14 17 17 20 29 29 19 30 30 118.6208 116.5277 124.8514 120.6254 120.2435 119.1311 119.1867 122.3996 118.4136 121.3155 120.2293 118.4552 119.1738 121.668 119.1582 122.9729 120.0506 116.9765 118.9098 119.4599 121.6302 121.7903 119.3191 118.8905 121.0356 120.612 118.3524 119.5979 121.5315 118.8706 124.0555 118.9823 116.9622 123.2503 117.8604 118.8892 120.8269 120.482 118.6911 120.7043 120.5195 118.7762 120.5572 121.3493 118.0935 119.1813 122.9636 117.8551 119.9333 119.9922 120.0745 119.9174 120.0013 120.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 10 10 3 3 13 13 3 3 6 6 5 5 14 14 5 5 12 12 9 9 15 15 8 8 15 15 8 8 9 9 7 7 16 16 7 7 10 10 4 4 23 23 5 5 25 25 1 1 6 6 7 7 26 26 9 9 27 27 13 13 28 28 15 15 29 29 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 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 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 4 4 4 4 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 10 11 10 11 6 13 6 13 7 21 7 21 9 22 9 22 12 23 12 23 12 14 12 14 17 25 17 25 11 24 11 24 1 18 1 18 3 21 3 21 10 16 10 16 19 26 19 26 4 22 4 22 20 27 20 27 6 24 6 24 18 28 18 28 2 17 2 17 20 29 20 29 19 30 19 30 2 14 2 14 16 30 16 30 179.9954 -0.0046 0.0 180.0 -0.0002 -179.982 179.9948 0.0131 0.0048 -179.9939 -179.9903 0.011 -0.0048 180.0 179.9952 0.0 0.0096 179.9939 -179.9904 -0.0061 0.0002 179.9908 179.9826 -0.0267 -179.9791 -0.0016 0.039 -179.9835 0.0047 179.9952 -179.9861 0.0044 179.9483 0.0135 -0.0608 -179.9956 -0.0049 179.9939 179.9999 -0.0013 0.0 180.0 179.9953 -0.0047 -179.9857 -0.0048 0.0191 180.0 0.0048 -180.0 -179.9952 0.0 -0.0144 -179.994 179.9856 0.006 -0.0096 179.9996 -179.9943 0.015 -0.035 179.9928 179.9871 0.0149 0.0734 -179.9469 -179.9883 -0.0086 -0.0145 179.9875 -179.9957 0.0063 0.0192 -179.9862 179.9992 -0.0062 179.9982 0.0193 -0.0288 179.9923 -0.0047 -179.9993 179.9933 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8663 LenP2D= 28985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00916 0.00995 0.01018 0.01494 0.01557 0.01720 0.01802 0.01880 0.01897 0.01920 0.01951 0.01987 0.02003 0.02004 0.02029 0.02030 0.02046 0.02084 0.02085 0.02088 0.02149 0.02153 0.02171 0.02175 0.02190 0.02208 0.02315 0.12067 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16071 0.16184 0.22000 0.22416 0.22577 0.22623 0.23430 0.23965 0.24406 0.24528 0.24758 0.24991 0.25000 0.25034 0.25046 0.26497 0.32270 0.33150 0.34195 0.34707 0.34763 0.34981 0.35027 0.35057 0.35185 0.35227 0.35286 0.35308 0.35545 0.35779 0.37663 0.39691 0.40359 0.41189 0.41587 0.41694 0.42628 0.44187 0.44642 0.44921 0.45240 0.45701 0.45758 0.46519 0.46836 0.47804 0.56237 0.88504 0.94972 RFO step: Lambda=-4.05529695D-06. 1 2 3 0.00139615 0.00000161 0.00000000 0.00000149 0.00000087 0.00000087 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 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 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 2.38898 2.39159 2.76938 2.75264 2.68009 2.67328 2.72170 2.67500 2.77187 2.71249 2.82004 2.67745 2.75788 2.72399 2.06891 2.67457 2.72173 2.07320 2.62034 2.07120 2.06795 2.59601 2.06838 2.94730 2.62881 2.07210 2.62945 2.07175 2.77853 2.06968 2.71993 2.06977 2.06997 2.07042 2.06151 2.15125 2.08962 2.08303 2.11054 2.08565 2.11690 2.08063 2.11282 2.11070 2.05967 2.08448 2.12614 2.07256 2.13191 2.10348 2.04780 2.07177 2.07499 2.13643 2.12708 2.07452 2.08158 2.11139 2.06912 2.10267 2.10306 2.05443 2.12570 2.15792 2.06531 2.05995 2.13266 2.09168 2.05884 2.10817 2.07407 2.10095 2.10696 2.07422 2.10200 2.12142 2.12404 2.03772 2.10294 2.14339 2.03685 2.10136 2.09757 2.08426 2.10233 2.09741 2.08345 3.14156 -0.00002 0.00002 -3.14157 0.00005 -3.14144 -3.14159 0.00010 -0.00002 3.14158 -3.14156 0.00004 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14157 -3.14159 0.00003 -0.00006 3.14146 3.14144 -0.00023 3.14134 -0.00010 -0.00015 3.14159 0.00003 3.14158 -3.14148 0.00007 3.14055 0.00066 -0.00112 -3.14101 0.00001 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14159 -0.00001 0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 -0.00001 -3.14158 3.14158 0.00001 0.00000 -3.14155 3.14157 0.00002 0.00006 -3.14149 3.14151 -0.00005 0.00144 -3.14065 3.14136 -0.00072 -0.00001 3.14157 -3.14159 0.00000 0.00001 -3.14157 3.14159 0.00000 3.14147 0.00038 -0.00016 -3.14125 0.00000 3.14158 -3.14159 0.00000 -0.00036 -0.00008 -0.00044 0.00037 0.00047 0.00006 -0.00006 0.00006 0.00039 0.00008 -0.00032 0.00003 -0.00055 -0.00002 -0.00018 -0.00001 -0.00003 -0.00003 -0.00013 -0.00004 -0.00005 -0.00011 -0.00022 -0.00055 -0.00002 -0.00004 -0.00002 -0.00004 -0.00012 -0.00009 0.00003 -0.00006 -0.00007 -0.00005 -0.00024 0.00030 0.00010 0.00016 -0.00026 -0.00010 0.00029 -0.00018 0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00008 0.00010 0.00001 -0.00011 0.00004 0.00008 -0.00012 0.00003 0.00002 -0.00005 0.00003 -0.00006 0.00003 -0.00005 -0.00003 0.00008 0.00001 0.00014 -0.00015 0.00006 -0.00018 0.00012 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00005 -0.00013 -0.00004 0.00017 -0.00010 -0.00007 0.00017 -0.00005 0.00014 -0.00009 -0.00005 0.00014 -0.00009 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00003 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 -0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00002 0.00003 -0.00004 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00005 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 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0.00074 0.00088 0.00004 0.00000 0.00006 0.00095 0.00051 -0.00111 0.00001 -0.00121 0.00007 -0.00038 -0.00011 0.00005 -0.00005 -0.00051 -0.00009 -0.00012 -0.00011 -0.00054 -0.00160 -0.00021 -0.00008 -0.00021 -0.00008 -0.00062 -0.00026 0.00039 -0.00021 -0.00021 -0.00014 -0.00066 0.00080 0.00033 0.00051 -0.00085 -0.00033 0.00070 -0.00037 0.00021 -0.00008 -0.00014 -0.00014 -0.00008 0.00021 0.00034 0.00005 -0.00039 0.00010 0.00023 -0.00033 0.00002 0.00018 -0.00020 -0.00002 -0.00062 0.00065 -0.00024 -0.00074 0.00097 0.00001 0.00091 -0.00091 0.00028 -0.00062 0.00035 -0.00016 -0.00052 0.00068 -0.00017 -0.00044 0.00061 -0.00056 -0.00042 0.00098 -0.00041 -0.00024 0.00066 -0.00007 0.00098 -0.00091 -0.00005 0.00093 -0.00088 0.00009 0.00007 -0.00005 -0.00007 -0.00019 -0.00037 -0.00004 -0.00022 0.00004 0.00005 -0.00011 -0.00010 0.00003 0.00002 0.00004 0.00003 0.00004 -0.00007 0.00002 -0.00008 0.00020 0.00062 0.00038 0.00080 0.00102 0.00046 0.00084 0.00028 -0.00009 0.00009 -0.00049 -0.00032 0.00323 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0.00026 -0.00062 0.00035 -0.00016 -0.00047 0.00063 -0.00017 -0.00040 0.00057 -0.00056 -0.00041 0.00097 -0.00040 -0.00025 0.00064 -0.00007 0.00094 -0.00087 -0.00005 0.00090 -0.00085 0.00009 0.00007 -0.00005 -0.00007 -0.00019 -0.00037 -0.00004 -0.00022 0.00004 0.00005 -0.00011 -0.00010 0.00003 0.00002 0.00004 0.00003 0.00003 -0.00007 0.00002 -0.00008 0.00020 0.00062 0.00038 0.00080 0.00103 0.00046 0.00084 0.00028 -0.00009 0.00009 -0.00050 -0.00032 0.00324 -0.00305 0.00365 -0.00264 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00021 0.00007 -0.00011 0.00002 -0.00045 0.00058 0.00011 -0.00505 -0.00241 0.00108 0.00373 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00041 -0.00230 0.00086 -0.00185 0.00000 0.00001 -0.00001 0.00000 2.38875 2.39171 2.76838 2.75340 2.68100 2.67334 2.72168 2.67509 2.77285 2.71296 2.81896 2.67747 2.75667 2.72405 2.06852 2.67448 2.72176 2.07315 2.61988 2.07111 2.06783 2.59590 2.06783 2.94570 2.62864 2.07202 2.62928 2.07167 2.77796 2.06942 2.72030 2.06957 2.06977 2.07028 2.06083 2.15208 2.08996 2.08355 2.10967 2.08532 2.11763 2.08023 2.11302 2.11063 2.05953 2.08435 2.12606 2.07278 2.13226 2.10354 2.04739 2.07187 2.07522 2.13610 2.12710 2.07470 2.08138 2.11137 2.06855 2.10326 2.10283 2.05376 2.12659 2.15795 2.06620 2.05903 2.13293 2.09105 2.05919 2.10801 2.07360 2.10158 2.10679 2.07382 2.10257 2.12086 2.12363 2.03869 2.10254 2.14315 2.03749 2.10129 2.09851 2.08339 2.10228 2.09830 2.08260 -3.14153 0.00005 -0.00004 3.14155 -0.00013 3.14137 3.14156 -0.00012 0.00003 -3.14155 3.14152 -0.00006 0.00002 -3.14158 -3.14156 0.00002 0.00003 3.14155 -3.14157 -0.00005 0.00014 -3.14111 -3.14137 0.00057 -3.14081 0.00036 0.00069 -3.14132 -0.00006 -3.14151 3.14121 -0.00025 -3.13940 -0.00239 0.00253 3.13953 0.00000 3.14158 3.14159 -0.00002 -0.00002 3.14159 3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14158 3.14159 0.00001 0.00000 3.14159 -3.14158 0.00001 -0.00003 3.14142 -3.14155 -0.00009 0.00008 3.14124 -3.14110 0.00007 -0.00362 3.14013 -3.14074 0.00301 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14130 -0.00192 0.00070 3.14008 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000552 0.000119 0.006365 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.882850e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 19 19 20 14 18 4 5 8 10 11 6 13 12 14 8 9 15 21 10 16 22 12 23 24 17 25 18 19 26 20 27 18 28 20 29 30 1.2642 1.2656 1.4655 1.4566 1.4182 1.4146 1.4403 1.4156 1.4668 1.4354 1.4923 1.4168 1.4594 1.4415 1.0948 1.4153 1.4403 1.0971 1.3866 1.096 1.0943 1.3737 1.0945 1.5596 1.3911 1.0965 1.3914 1.0963 1.4703 1.0952 1.4393 1.0953 1.0954 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 5 3 3 10 3 3 6 5 5 12 8 8 9 3 3 7 7 7 10 4 4 9 4 4 12 6 6 11 5 5 17 1 1 6 7 7 19 9 9 20 13 13 18 2 2 14 15 15 20 16 16 19 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 5 8 8 10 11 11 6 13 13 12 14 14 9 15 15 7 21 21 10 16 16 9 22 22 12 23 23 11 24 24 17 25 25 6 18 18 19 26 26 20 27 27 18 28 28 14 17 17 20 29 29 19 30 30 118.6265 118.1157 123.2578 119.7263 119.3489 120.9248 119.4989 121.2897 119.2114 121.0554 120.934 118.0106 119.4321 121.8188 118.7491 122.1492 120.5207 117.3301 118.7036 118.888 122.4084 121.873 118.8612 119.2658 120.974 118.5518 120.4741 120.4963 117.7101 121.7936 123.64 118.3338 118.0263 122.1926 119.8442 117.9631 120.7891 118.8352 120.3757 120.7202 118.8438 120.436 121.5486 121.6984 116.753 120.4896 122.8074 116.703 120.399 120.1816 119.4194 120.4547 120.1725 119.3728 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 10 10 3 3 13 13 3 3 6 6 5 5 14 14 5 5 12 12 9 9 15 15 8 8 15 15 8 8 9 9 7 7 16 16 7 7 10 10 4 4 23 23 5 5 25 25 1 1 6 6 7 7 26 26 9 9 27 27 13 13 28 28 15 15 29 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 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 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 4 4 4 4 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 10 11 10 11 6 13 6 13 7 21 7 21 9 22 9 22 12 23 12 23 12 14 12 14 17 25 17 25 11 24 11 24 1 18 1 18 3 21 3 21 10 16 10 16 19 26 19 26 4 22 4 22 20 27 20 27 6 24 6 24 18 28 18 28 2 17 2 17 20 29 20 29 19 30 19 30 2 14 2 14 16 30 16 -180.0016 -0.0014 0.0011 180.0013 0.0031 180.0087 180.0003 0.0059 -0.0011 -180.0006 180.0017 0.0022 -0.0005 -180.0004 -180.0007 -0.0007 -0.0002 180.0013 -179.9999 0.0015 -0.0034 -180.0079 -180.0089 -0.0134 -180.0142 -0.006 -0.0086 -180.0003 0.0019 -180.0005 180.0062 0.0038 -180.06 0.0378 -0.0644 180.0335 0.0004 180.0 180.0009 0.0004 0.0002 180.0002 179.9998 -0.0002 -179.9997 -0.0007 0.0008 179.9997 -0.0001 -180.0002 179.9998 -0.0002 -0.0005 180.0005 -180.0004 0.0006 0.0 180.0025 -180.0015 0.001 0.0034 180.0057 -180.0048 -0.0026 0.0824 180.0543 -180.0131 -0.0412 -0.0006 179.9989 -179.9996 -0.0001 0.0006 180.001 -180.0004 0.0 -180.0072 0.0216 -0.0093 180.0195 -0.0001 -180.0005 180.0004 -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 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,16,15,11,12,13,17,10,8,9,7,4,5,6,3,18,14,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;;s3s7;s7;s4s9;s4;s6s11;s5;s1s6;s7;s9;s13;s2s14s17;s15;s16s19;s8;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.664861 0.000000 4.824321 5.564431 0.000000 5.035583 6.372470 1.419146 0.000000 3.627494 4.131706 1.432746 2.452481 0.000000 2.376438 3.666724 2.450299 2.799344 1.408292 0.000000 7.309054 7.859749 2.485346 2.821786 3.819481 4.933533 0.000000 6.125306 6.476790 1.420115 2.414734 2.528816 3.785030 1.408300 0.000000 7.430953 8.429780 2.866919 2.452432 4.298676 5.103209 1.406270 2.427279 0.000000 6.408649 7.762258 2.454018 1.405640 3.748103 4.204586 2.417884 2.770152 1.401208 0.000000 4.204926 6.047880 2.444889 1.400495 2.811250 2.404675 4.221754 3.709961 3.716585 2.419477 0.000000 2.817031 4.812297 2.831726 2.428436 2.442059 1.393160 5.101401 4.249004 4.879740 3.700403 1.389174 0.000000 4.073860 3.556238 2.549736 3.826947 1.476797 2.478599 4.444948 3.036665 5.271131 5.002495 4.286887 3.772714 0.000000 1.221063 2.349896 3.808789 4.275416 2.501285 1.476350 6.281238 5.028695 6.556953 5.680314 3.744739 2.465868 2.854383 0.000000 8.569177 8.854641 3.771372 4.227483 4.986053 6.209665 1.405730 2.457244 2.424869 3.699725 5.627281 6.482282 5.323302 7.485349 0.000000 8.771495 9.835110 4.272442 3.742605 5.704197 6.473070 2.428456 3.710837 1.405551 2.450443 4.869558 6.133027 6.648256 7.936951 2.782447 0.000000 3.640282 2.366579 3.785386 4.938284 2.485874 2.898544 5.781873 4.373588 6.578561 6.206810 5.125982 4.291690 1.336925 2.542134 6.632930 7.965553 0.000000 2.334157 1.220955 4.343726 5.185889 2.911083 2.562121 6.650310 5.275898 7.209544 6.565763 4.966732 3.826438 2.437718 1.498893 7.676027 8.614984 1.469049 0.000000 9.744585 10.193667 4.921050 5.079906 6.232785 7.368732 2.435714 3.731478 2.806015 4.207118 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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 1.13250 0.85913 0.98071 0.84592 1.23745 1.22595 0.91830 0.29937 0.30817 0.31608 1.13251 0.85912 0.98228 0.84474 1.10483 1.36361 0.90956 0.19740 0.41736 0.31637 1.17427 0.81366 0.75126 0.44251 0.92811 0.92999 0.78015 -0.11740 -0.14592 0.21546 1.17426 0.81370 0.75771 0.39784 0.94711 0.93197 0.77432 -0.11083 -0.36586 0.20064 1.17431 0.81370 0.75018 0.49134 0.92820 0.91385 0.77023 -0.17858 -0.16229 0.21191 1.17427 0.81370 0.75268 0.44980 0.91470 0.93894 0.79090 -0.18666 -0.13948 0.22989 1.17427 0.81370 0.75829 0.38849 0.94085 0.93476 0.77763 -0.12464 -0.29381 0.20001 1.17431 0.81383 0.74575 0.60504 0.92413 0.94357 0.76028 0.16105 0.23130 0.24797 1.17426 0.81369 0.75875 0.39677 0.94616 0.93543 0.77469 -0.09401 -0.32652 0.19895 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0.22110 0.51963 0.23879 0.51971 0.23865 8.0179 -0.9614 -0.0001 8.0753 -139.1157 -97.9286 -117.7951 2.8745 0.0068 -0.0041 -20.8359 20.3512 0.4847 2.8745 0.0068 -0.0041 326.5528 1.1399 -0.0039 20.9497 -5.6422 0.0053 -25.9654 1.5580 0.0001 0.0153 -7880.5195 -1234.1130 -126.1987 -63.2437 0.2115 16.3197 -0.0125 -0.0083 0.0092 -1371.6225 -1250.7284 -281.6682 -0.0862 0.0121 3.1685 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:20,19,16,15,11,12,13,17,10,8,9,7,4,5,6,3,18,14,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;;s3s7;s7;s4s9;s4;s6s11;s5;s1s6;s7;s9;s13;s2s14s17;s15;s16s19;s8;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830896 0.000000 4.896027 5.677560 0.000000 5.107344 6.530340 1.465493 0.000000 3.686339 4.221318 1.456633 2.512945 0.000000 2.415644 3.770989 2.481167 2.856291 1.415551 0.000000 7.377221 7.939853 2.481410 2.864310 3.830393 4.961866 0.000000 6.184384 6.542694 1.418241 2.473461 2.529634 3.800001 1.416845 0.000000 7.517056 8.566547 2.889524 2.473618 4.345234 5.160323 1.459407 2.483843 0.000000 6.492708 7.922494 2.490952 1.414640 3.806906 4.270931 2.473271 2.835393 1.415321 0.000000 4.233093 6.196384 2.508194 1.440262 2.869367 2.450143 4.304515 3.787573 3.789933 2.483889 0.000000 2.846782 4.961453 2.873529 2.460225 2.482028 1.435387 5.149810 4.290470 4.933613 3.751161 1.386627 0.000000 4.162498 3.641041 2.548071 3.870443 1.466809 2.486355 4.413817 2.996977 5.288340 5.037958 4.335460 3.814098 0.000000 1.264194 2.457060 3.860186 4.347639 2.530321 1.492299 6.324457 5.059062 6.631552 5.762154 3.791666 2.509828 2.898519 0.000000 8.670069 8.943279 3.804929 4.305442 5.027394 6.268696 1.441474 2.497777 2.496271 3.781384 5.745703 6.566269 5.314622 7.556684 0.000000 8.899163 10.006621 4.329251 3.801706 5.785311 6.571945 2.497031 3.788916 1.440276 2.502509 4.986285 6.231700 6.692175 8.052022 2.848517 0.000000 3.732012 2.404164 3.822448 5.017085 2.504246 2.920108 5.787365 4.370563 6.635051 6.281530 5.198844 4.355495 1.373747 2.579795 6.653697 8.049708 0.000000 2.448075 1.265573 4.411988 5.295039 2.955801 2.615749 6.691402 5.303458 7.301034 6.676628 5.065689 3.923239 2.482487 1.559643 7.732480 8.741077 1.470335 0.000000 9.840083 10.283228 4.944309 5.140033 6.268432 7.424630 2.462908 3.764078 2.856740 4.271625 6.549265 7.540083 6.671726 8.779288 1.391108 2.457233 8.022496 9.057222 0.000000 9.942618 10.766666 5.157306 4.934874 6.590162 7.555679 2.857295 4.273968 2.461312 3.766057 6.226621 7.394925 7.270864 8.998758 2.456257 1.391446 8.644515 9.509143 1.439327 0.000000 6.441849 6.314097 2.187953 3.478479 2.786668 4.189540 2.151845 1.094821 3.462065 3.929756 4.689051 4.965721 2.673782 5.228426 2.691336 4.646885 3.978750 5.143850 4.076711 4.885458 0.000000 6.919885 8.643192 3.481649 2.168655 4.679561 4.895592 3.469994 3.932461 2.173679 1.097088 2.698380 4.080325 5.999926 6.354567 4.665945 2.735840 7.182473 7.428068 4.919087 4.120171 5.026842 0.000000 4.895458 7.116677 3.494773 2.187376 3.965386 3.448546 4.929525 4.657778 4.115390 2.702777 1.096032 2.159986 5.431470 4.669171 6.344351 5.085062 6.270431 6.041894 6.966667 6.423235 5.633166 2.452076 0.000000 2.481518 5.056373 3.967037 3.464251 3.451323 2.172249 6.223808 5.384447 5.917384 4.652795 2.172368 1.094314 4.658225 2.667961 7.647612 7.154889 4.959471 4.219046 8.589390 8.371828 6.039394 4.800816 2.519072 0.000000 5.257003 4.520618 2.757203 4.212122 2.207597 3.464434 3.996776 2.643985 5.110646 5.160257 4.970854 4.684784 1.094538 3.992963 4.645997 6.431943 2.120901 3.462135 6.034168 6.812089 1.959215 6.205973 6.051523 5.611795 0.000000 8.829313 8.749956 4.143182 4.943591 5.143131 6.490824 2.191983 2.728198 3.486949 4.660590 6.362553 7.006944 5.119585 7.646048 1.096509 3.945026 6.379938 7.598039 2.163369 3.454657 2.459266 5.621310 7.079751 8.101101 4.277864 0.000000 9.223483 10.593215 4.970940 4.148199 6.399284 7.001181 3.487199 4.669665 2.190850 2.737778 5.104230 6.443097 7.448353 8.493450 3.944841 1.096323 8.776400 9.334300 3.455632 2.164159 5.607355 2.512423 4.964398 7.260380 7.301442 5.041349 0.000000 4.623168 2.650441 4.708151 5.994711 3.501861 4.015330 6.418173 5.022752 7.410769 7.196757 6.269362 5.450717 2.160518 3.566645 7.106484 8.790145 1.095225 2.193441 8.496022 9.257526 4.422905 8.144066 7.348199 6.037762 2.463767 6.673279 9.586192 0.000000 10.808266 11.080905 5.920296 6.211491 7.183517 8.398326 3.457600 4.654641 3.951873 5.366866 7.629580 8.587614 7.442676 9.710768 2.160281 3.440040 8.760433 9.881176 1.095276 2.195450 4.781773 5.996045 8.061557 9.647224 6.700479 2.496220 4.349279 9.133923 0.000000 10.971419 11.856425 6.230035 5.914046 7.670483 8.600506 3.952534 5.369280 3.456181 4.659078 7.142459 8.364603 8.366210 10.056048 3.439010 2.160576 9.739841 10.597403 2.195028 1.095382 5.960821 4.831050 7.230622 9.307528 7.896859 4.348062 2.497361 10.346738 2.514599 0.000000 0.9950089 0.1797803 0.1522681 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8635 LenP2D= 28791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.88D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.966661990742 -841.049788874857 -0.083126884115 -841.124732666383 -0.074943791526 -839.742066795197 1.382665871187 -841.039123315971 -1.297056520775 -841.144884614616 -0.105761298645 -841.222705180861 -0.077820566245 -841.242055430384 -0.019350249523 -841.243425947069 -0.001370516685 -841.243720127620 -0.000294180551 -841.243737797699 -0.000017670079 -841.243744437832 -0.000006640134 -841.243630576078 0.000113861755 -841.243629691051 0.000000885027 -841.243630875444 -0.000001184393 -841.243630853304 0.000000022139 -841.243630943024 -0.000000089720 -841.243630945590 -0.000000002566 -841.243630945755 -0.000000000165 -841.243630945837 -0.000000000082 -841.243630945857 -0.000000000020 -841.243630946 21 8.385023586016e+02 -4.639882118277e+03 1.619489027596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.15446865e+00 -3.78238740e-01 -5.00452612e-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 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 -0.040027322 0.052454770 0.000001408 -0.065063445 -0.016488514 0.000004718 0.010032930 -0.026887524 0.000011077 0.021950820 0.016868375 -0.000010872 -0.010838271 -0.012470563 0.000035304 -0.007136867 -0.021471072 -0.000059340 -0.023052301 -0.019466989 -0.000020419 -0.012557418 -0.006785143 0.000000362 -0.002766497 0.028367355 -0.000010087 0.000706118 0.005994814 0.000002355 -0.025313561 0.019763403 0.000026738 0.018069573 0.028384837 -0.000021162 0.034633754 0.012549202 -0.000049219 0.037859926 -0.019411717 0.000106069 0.021643339 -0.018397701 0.000029270 0.028007264 0.003049207 0.000032848 -0.026799252 -0.001989052 0.000052688 0.044554612 -0.017146237 -0.000093874 -0.013509049 -0.030597183 -0.000010336 0.004831977 0.032908343 -0.000013802 -0.001937978 -0.004791776 0.000001883 -0.000079306 0.003964618 -0.000001592 0.004613758 0.003551380 -0.000007014 -0.007457402 -0.000032907 0.000004819 0.008839108 -0.004079735 0.000003014 -0.003650122 -0.004567284 -0.000006018 -0.000786879 0.005874651 -0.000006031 -0.004605992 -0.006338373 -0.000003674 0.003821334 -0.004925050 0.000000435 0.006017150 0.002115867 0.000000449 0.065063445 0.016928356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.265141088679 -841.265172004504 -0.000030915825 -841.265134545119 0.000037459385 -841.265181631763 -0.000047086644 -841.265183588278 -0.000001956515 -841.265183767191 -0.000000178914 -841.265183789842 -0.000000022651 -841.265183796645 -0.000000006803 -841.265183797277 -0.000000000632 -841.265183797391 -0.000000000114 -841.265183797375 0.000000000015 -841.265183797368 0.000000000007 -841.265183797 12 8.371046865746e+02 -4.598164550410e+03 1.599454339385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776588 -18.773996 -10.002634 -9.999712 -9.955021 -9.950424 -9.949708 -9.944501 -9.942566 -9.941884 -9.941300 -9.933643 -9.932448 -9.931623 -9.930056 -9.929635 -9.929151 -9.928625 -9.927986 -9.927572 -0.976414 -0.952217 -0.831067 -0.805864 -0.772203 -0.750073 -0.730164 -0.702805 -0.699590 -0.662908 -0.648795 -0.604563 -0.589699 -0.571558 -0.561249 -0.541224 -0.511179 -0.493699 -0.482297 -0.464310 -0.452325 -0.436773 -0.431022 -0.415162 -0.410019 -0.404404 -0.398093 -0.394208 -0.387477 -0.380131 -0.379329 -0.369011 -0.365205 -0.351329 -0.349827 -0.336447 -0.331000 -0.320297 -0.309864 -0.309498 -0.292445 -0.275633 -0.245380 -0.241496 -0.239072 -0.204176 -0.200704 -0.161744 -0.107671 -0.081766 -0.055038 -0.043241 -0.021089 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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 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 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 1.13258 0.85907 0.98411 0.86495 1.23022 1.19712 0.91936 0.31784 0.31254 0.32902 1.13260 0.85905 0.98576 0.86538 1.08117 1.34896 0.91121 0.21969 0.42078 0.32853 1.17434 0.81370 0.74843 0.48896 0.91695 0.91574 0.77181 -0.11038 -0.17627 0.21889 1.17435 0.81377 0.75387 0.45580 0.93338 0.90869 0.76432 -0.10816 -0.37501 0.20614 1.17434 0.81371 0.75030 0.49899 0.92105 0.91311 0.76666 -0.16779 -0.17873 0.21558 1.17433 0.81375 0.74948 0.49944 0.90209 0.92524 0.78445 -0.18647 -0.13872 0.23343 1.17435 0.81377 0.75388 0.45456 0.92847 0.91155 0.76546 -0.11543 -0.31135 0.20616 1.17432 0.81384 0.74552 0.60911 0.92184 0.94008 0.76141 0.17145 0.21524 0.25163 1.17435 0.81377 0.75462 0.45972 0.92927 0.91390 0.76291 -0.09317 -0.32847 0.20536 1.17434 0.81385 0.74667 0.62026 0.92199 0.93988 0.75944 0.25394 0.21917 0.25149 1.17438 0.81394 0.75154 0.58429 0.92978 0.93622 0.74620 0.14981 0.15752 0.24239 1.17437 0.81396 0.75219 0.57625 0.95091 0.92924 0.73508 0.15020 0.11707 0.21818 1.17442 0.81391 0.75901 0.54864 0.95501 0.92536 0.71450 0.08471 0.07948 0.23184 1.17460 0.81365 0.78524 0.44109 0.90325 0.88921 0.67873 0.11928 0.14781 0.17931 1.17438 0.81400 0.75331 0.55234 0.92430 0.93193 0.75591 0.08883 0.18210 0.24710 1.17438 0.81400 0.75319 0.55379 0.91087 0.94564 0.75657 0.07131 0.19129 0.24613 1.17439 0.81399 0.75287 0.56369 0.91666 0.93660 0.75928 0.02923 0.15438 0.23949 1.17460 0.81380 0.79068 0.39573 0.86856 0.92066 0.68725 0.04357 0.09028 0.17233 1.17442 0.81413 0.75494 0.53902 0.93446 0.92040 0.74758 0.06128 0.05099 0.24258 1.17442 0.81413 0.75562 0.54023 0.94637 0.90963 0.74457 0.14190 -0.03313 0.24172 0.51830 0.25065 0.51459 0.23205 0.51484 0.23301 0.50910 0.20470 0.51790 0.25636 0.51566 0.23862 0.51520 0.23760 0.50912 0.23218 0.51520 0.24989 0.51517 0.24997 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 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 -0.146808 -0.153130 0.237820 0.472848 0.292774 0.242974 0.418584 -0.604448 0.407721 -0.701025 -0.486060 -0.417432 -0.286866 -0.132175 -0.424194 -0.417156 -0.340586 0.042538 -0.239809 -0.235456 0.231052 0.253365 0.252148 0.286203 0.225737 0.245721 0.247202 0.258696 0.234911 0.234853 0.00000 3.34665122e+00 -3.67350041e-01 -4.61017717e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5063 -0.9337 -0.0012 8.5574 -140.8937 -97.8367 -118.9780 2.3643 0.0084 -0.0013 -21.6575 21.3994 0.2582 2.3643 0.0084 -0.0013 349.9066 1.6033 -0.0110 25.8376 -2.0584 -0.0318 -25.2593 1.3711 -0.0051 0.0062 -8086.1852 -1295.0019 -128.6995 -93.1473 0.2230 9.6805 0.0128 -0.0329 0.0240 -1414.7457 -1286.2258 -295.5171 -0.0107 0.0120 2.0189 0 -841.2651838 2.872E-9 1.885E-4 -16.1018443,15.909916,0.1919283,1.7578249,0.0062364,-0.0009784 C01 [X(C18H10O2)] 3.3466512 -0.36735 -0.000461 @ 0.000165100 -0.000344057 -0.000067369 0.000077505 0.000014052 0.000022761 -0.000062329 0.000687731 0.000009233 -0.000245490 -0.000613045 -0.000001367 -0.000046476 0.000210913 0.000001886 -0.000373607 -0.000112639 -0.000064555 0.000283211 0.000473119 -0.000002383 0.000357903 -0.000254586 0.000000484 -0.000168685 -0.000603513 -0.000000691 0.000023869 0.000198314 -0.000000840 -0.000020374 0.000012350 0.000001062 0.000117918 0.000228781 -0.000006847 -0.000122126 -0.000339048 0.000000164 -0.000013563 -0.000151651 0.000204196 -0.000006561 -0.000019875 0.000001352 -0.000016586 0.000071458 0.000001439 -0.000206381 -0.000184043 0.000026454 0.000306217 0.000534158 -0.000120723 -0.000053074 -0.000188124 0.000000346 0.000064519 0.000203608 0.000000023 0.000104507 0.000158989 0.000000017 0.000017502 -0.000032947 0.000000161 0.000019949 -0.000055176 0.000001225 -0.000012361 -0.000081546 0.000001422 -0.000247820 0.000067331 -0.000006599 -0.000023722 0.000059501 -0.000000361 -0.000050422 -0.000016917 -0.000000374 0.000128556 0.000045747 0.000000739 0.000043390 0.000137893 -0.000000420 -0.000040571 -0.000106779 -0.000000434 248.19139999999987 AuxInfo=1/0/N:20,19,16,15,11,12,13,17,10,8,9,7,4,5,6,3,18,14,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;;s3s7;s7;s4s9;s4;s6s11;s5;s1s6;s7;s9;s13;s2s14s17;s15;s16s19;s8;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000135596 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C18H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,16,15,11,12,13,17,10,8,9,7,4,5,6,3,18,14,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;;s3s7;s7;s4s9;s4;s6s11;s5;s1s6;s7;s9;s13;s2s14s17;s15;s16s19;s8;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15005.inp" -scrdir="/scratch/" chk=000135596-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 000135596 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 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 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 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 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| 0.000689 0.000189 0.006116 0.001800 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.208038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.3403237083 220 520 220 67 67 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 30 30 30 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,16,15,11,12,13,17,10,8,9,7,4,5,6,3,18,14,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;;s3s7;s7;s4s9;s4;s6s11;s5;s1s6;s7;s9;s13;s2s14s17;s15;s16s19;s8;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830895 0.000000 4.896027 5.677560 0.000000 5.107343 6.530340 1.465493 0.000000 3.686339 4.221318 1.456634 2.512946 0.000000 2.415644 3.770988 2.481167 2.856291 1.415551 0.000000 7.377220 7.939852 2.481410 2.864310 3.830393 4.961865 0.000000 6.184384 6.542694 1.418241 2.473461 2.529634 3.800001 1.416844 0.000000 7.517055 8.566546 2.889523 2.473617 4.345233 5.160322 1.459408 2.483842 0.000000 6.492707 7.922494 2.490952 1.414640 3.806906 4.270930 2.473271 2.835393 1.415321 0.000000 4.233093 6.196384 2.508194 1.440262 2.869367 2.450143 4.304515 3.787573 3.789933 2.483889 0.000000 2.846782 4.961452 2.873529 2.460225 2.482028 1.435387 5.149810 4.290470 4.933612 3.751161 1.386627 0.000000 4.162499 3.641041 2.548071 3.870444 1.466809 2.486356 4.413816 2.996977 5.288339 5.037958 4.335461 3.814097 0.000000 1.264193 2.457059 3.860187 4.347639 2.530322 1.492300 6.324458 5.059063 6.631552 5.762154 3.791666 2.509828 2.898520 0.000000 8.670069 8.943279 3.804929 4.305443 5.027394 6.268696 1.441474 2.497777 2.496271 3.781384 5.745703 6.566269 5.314622 7.556685 0.000000 8.899163 10.006621 4.329251 3.801706 5.785312 6.571945 2.497032 3.788916 1.440277 2.502509 4.986285 6.231700 6.692175 8.052022 2.848517 0.000000 3.732012 2.404164 3.822448 5.017085 2.504246 2.920108 5.787364 4.370563 6.635051 6.281530 5.198845 4.355495 1.373748 2.579795 6.653698 8.049708 0.000000 2.448075 1.265572 4.411989 5.295040 2.955802 2.615749 6.691402 5.303459 7.301034 6.676628 5.065690 3.923239 2.482488 1.559643 7.732481 8.741078 1.470336 0.000000 9.840083 10.283228 4.944309 5.140033 6.268432 7.424630 2.462908 3.764078 2.856740 4.271625 6.549265 7.540084 6.671726 8.779288 1.391108 2.457233 8.022496 9.057223 0.000000 9.942618 10.766665 5.157305 4.934875 6.590162 7.555679 2.857295 4.273967 2.461313 3.766058 6.226622 7.394925 7.270863 8.998758 2.456257 1.391446 8.644515 9.509144 1.439326 0.000000 6.441849 6.314097 2.187954 3.478480 2.786669 4.189540 2.151844 1.094821 3.462065 3.929756 4.689052 4.965721 2.673782 5.228427 2.691336 4.646885 3.978750 5.143851 4.076711 4.885458 0.000000 6.919884 8.643192 3.481649 2.168654 4.679561 4.895592 3.469995 3.932461 2.173679 1.097088 2.698380 4.080325 5.999926 6.354567 4.665945 2.735840 7.182473 7.428069 4.919087 4.120171 5.026842 0.000000 4.895458 7.116677 3.494774 2.187376 3.965386 3.448546 4.929526 4.657779 4.115390 2.702777 1.096033 2.159986 5.431471 4.669172 6.344352 5.085063 6.270432 6.041894 6.966667 6.423235 5.633167 2.452077 0.000000 2.481518 5.056372 3.967038 3.464251 3.451323 2.172250 6.223809 5.384448 5.917384 4.652795 2.172369 1.094315 4.658226 2.667961 7.647613 7.154890 4.959472 4.219046 8.589391 8.371829 6.039395 4.800816 2.519073 0.000000 5.257004 4.520618 2.757203 4.212122 2.207597 3.464434 3.996776 2.643986 5.110646 5.160257 4.970855 4.684784 1.094538 3.992964 4.645997 6.431944 2.120902 3.462136 6.034168 6.812089 1.959215 6.205973 6.051524 5.611796 0.000000 8.829312 8.749955 4.143182 4.943591 5.143131 6.490824 2.191983 2.728197 3.486949 4.660591 6.362553 7.006944 5.119584 7.646048 1.096509 3.945026 6.379938 7.598039 2.163370 3.454657 2.459265 5.621310 7.079752 8.101101 4.277863 0.000000 9.223482 10.593214 4.970939 4.148198 6.399283 7.001180 3.487199 4.669664 2.190850 2.737778 5.104229 6.443097 7.448352 8.493450 3.944840 1.096323 8.776400 9.334300 3.455631 2.164159 5.607354 2.512423 4.964398 7.260380 7.301441 5.041349 0.000000 4.623167 2.650441 4.708152 5.994711 3.501861 4.015330 6.418172 5.022752 7.410769 7.196757 6.269362 5.450717 2.160517 3.566645 7.106484 8.790145 1.095224 2.193441 8.496022 9.257526 4.422905 8.144066 7.348199 6.037762 2.463767 6.673278 9.586191 0.000000 10.808265 11.080904 5.920295 6.211491 7.183517 8.398326 3.457600 4.654640 3.951874 5.366867 7.629580 8.587614 7.442675 9.710769 2.160281 3.440040 8.760433 9.881176 1.095276 2.195450 4.781773 5.996045 8.061558 9.647225 6.700478 2.496220 4.349279 9.133922 0.000000 10.971419 11.856425 6.230035 5.914046 7.670483 8.600506 3.952535 5.369280 3.456182 4.659078 7.142459 8.364604 8.366209 10.056049 3.439010 2.160576 9.739841 10.597404 2.195028 1.095382 5.960821 4.831050 7.230622 9.307529 7.896859 4.348063 2.497361 10.346738 2.514600 0.000000 C18H10O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,16,15,11,12,13,17,10,8,9,7,4,5,6,3,18,14,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;;s3s7;s7;s4s9;s4;s6s11;s5;s1s6;s7;s9;s13;s2s14s17;s15;s16s19;s8;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9950088 0.1797803 0.1522681 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= 9870 NPrTT= 51810 LenC2= 8635 LenP2D= 28791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.88D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.996613339345 -841.065911948873 -0.069298609527 -841.143161551312 -0.077249602439 -839.543446633509 1.599714917803 -841.037496651949 -1.494050018440 -839.993804146341 1.043692505608 -841.204327427177 -1.210523280836 -841.209541986219 -0.005214559042 -841.250384717907 -0.040842731688 -841.264352747088 -0.013968029182 -841.264925082746 -0.000572335658 -841.265191093070 -0.000266010324 -841.265215444359 -0.000024351290 -841.265218998527 -0.000003554168 -841.265179906904 0.000039091623 -841.265179367441 0.000000539463 -841.265180050553 -0.000000683111 -841.265180114755 -0.000000064202 -841.265180180880 -0.000000066126 -841.265180186864 -0.000000005984 -841.265180187586 -0.000000000722 -841.265180187596 -0.000000000010 -841.265180187580 0.000000000016 -841.265180188 23 8.371047127089e+02 -4.598164571515e+03 1.599454354910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906120. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.10D-14 1.08D-09 XBig12= 2.02D+03 3.15D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.10D-14 1.08D-09 XBig12= 3.67D+02 2.88D+00. 90 vectors produced by pass 2 Test12= 1.10D-14 1.08D-09 XBig12= 2.35D+00 1.45D-01. 90 vectors produced by pass 3 Test12= 1.10D-14 1.08D-09 XBig12= 1.95D-03 3.48D-03. 81 vectors produced by pass 4 Test12= 1.10D-14 1.08D-09 XBig12= 5.05D-07 5.29D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.08D-09 XBig12= 4.18D-11 5.98D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.08D-09 XBig12= 9.83D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.505 -6.424 220.404 0.002 -0.001 73.387 999.536 -34.209 608.669 -0.010 0.011 112.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2278.100S Sun Jul 9 23:52:34 2017 -18.77659 -18.77400 -10.00263 -9.99971 -9.95502 -9.95042 -9.94971 -9.94450 -9.94257 -9.94188 -9.94130 -9.93364 -9.93245 -9.93162 -9.93006 -9.92963 -9.92915 -9.92862 -9.92799 -9.92757 -0.97641 -0.95222 -0.83107 -0.80586 -0.77220 -0.75007 -0.73016 -0.70280 -0.69959 -0.66291 -0.64879 -0.60456 -0.58970 -0.57156 -0.56125 -0.54122 -0.51118 -0.49370 -0.48230 -0.46431 -0.45232 -0.43677 -0.43102 -0.41516 -0.41002 -0.40440 -0.39809 -0.39421 -0.38748 -0.38013 -0.37933 -0.36901 -0.36520 -0.35133 -0.34983 -0.33645 -0.33100 -0.32030 -0.30986 -0.30950 -0.29245 -0.27563 -0.24538 -0.24150 -0.23907 -0.20418 -0.20070 -0.16174 -0.10767 -0.08177 -0.05504 -0.04324 -0.02109 -0.00090 0.04208 0.06475 0.08143 0.09235 0.09312 0.09448 0.10803 0.11389 0.12043 0.12399 0.12980 0.14105 0.14715 0.15245 0.16782 0.17100 0.18819 0.19971 0.20125 0.20326 0.21302 0.21674 0.23059 0.23182 0.23937 0.24333 0.25048 0.25052 0.26683 0.27594 0.27978 0.28191 0.29263 0.29526 0.30395 0.31126 0.31553 0.31648 0.32116 0.32600 0.32776 0.33676 0.34205 0.34896 0.35141 0.35755 0.36000 0.36346 0.36692 0.37010 0.37642 0.38136 0.38411 0.38641 0.40222 0.40929 0.41643 0.42489 0.43155 0.44133 0.45049 0.45289 0.47241 0.47697 0.47831 0.48089 0.48625 0.49648 0.51180 0.52064 0.53243 0.54213 0.55225 0.56086 0.56610 0.58248 0.58770 0.60670 0.61370 0.63303 0.65413 0.65927 0.67052 0.68916 0.71019 0.72928 0.73546 0.75712 0.77919 0.80510 0.81763 0.82869 0.84248 0.85419 0.87480 0.89263 0.91169 0.92227 0.92922 0.93279 0.96377 0.97575 0.98130 0.98910 1.00270 1.02512 1.03834 1.06255 1.08830 1.10255 1.13289 1.14513 1.16447 1.17241 1.20732 1.23412 1.24246 1.26717 1.28653 1.33703 1.37342 1.42453 1.44446 1.47707 1.65943 1.70479 22.21248 22.40393 22.46045 22.49498 22.53124 22.54576 22.55540 22.58642 22.60756 22.63978 22.66747 22.68870 22.71315 22.73452 22.74188 22.76500 22.77300 22.79176 41.52240 41.54125 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 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 -0.146808 -0.153130 0.237821 0.472851 0.292768 0.242978 0.418584 -0.604447 0.407724 -0.701024 -0.486060 -0.417429 -0.286869 -0.132175 -0.424195 -0.417158 -0.340586 0.042535 -0.239808 -0.235457 0.231051 0.253365 0.252147 0.286201 0.225737 0.245721 0.247202 0.258696 0.234911 0.234853 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 -0.146808 -0.153130 0.237821 0.472851 0.292768 0.242978 0.418584 -0.373396 0.407724 -0.447659 -0.233912 -0.131227 -0.061132 -0.132175 -0.178474 -0.169956 -0.081890 0.042535 -0.004897 -0.000604 0.00000 3.34597655e+00 -3.73306095e-01 -4.60315478e-04 4.31504611e+02 -6.42445140e+00 2.20404300e+02 1.68903034e-03 -1.48148265e-03 7.33872847e+01 -0.0010 -0.0003 0.0006 6.0352 6.5896 16.4730 49.5383 52.8393 82.2014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4791 52.8182 82.1935 124.5223 138.3019 192.0328 249.0390 270.7759 286.9627 288.1009 313.1586 343.4129 407.3965 410.5385 424.7363 470.1234 477.5951 495.8584 511.6538 530.1491 557.8939 576.0122 606.5188 617.9280 620.3524 686.6788 697.6763 746.1813 757.5680 776.6434 782.9490 822.7795 829.3921 833.2617 861.7564 866.2063 873.5058 908.9343 911.3026 939.7585 962.3054 973.1405 993.6893 996.0167 1005.2235 1015.0071 1049.2646 1126.6418 1143.8410 1174.4334 1191.2214 1199.3531 1206.3166 1232.0806 1269.1438 1289.7677 1293.4430 1305.7966 1339.0855 1400.1398 1406.8267 1416.7455 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