Gaussian 09 GINC-KIMIK2069 CBGUSER 000278387 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:8,9,12,13,11,17,18,15,10,7,6,19,14,16,20,5,2,1,3,4/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36OOOO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s3s4s14;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25980.inp" -scrdir="/scratch/" chk=000278387.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278387 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 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 16 34 19 35 20 36 20 6 7 8 9 10 11 12 13 21 22 23 24 25 26 14 27 15 28 17 29 18 30 16 20 16 31 19 32 19 33 1.3643 0.9925 1.3755 0.9877 1.3876 0.9932 1.207 1.5312 1.5298 1.5419 1.5422 1.4008 1.4049 1.4056 1.4042 1.0963 1.095 1.0959 1.0974 1.0942 1.0954 1.405 1.0977 1.3932 1.0925 1.3951 1.0918 1.3938 1.0909 1.4107 1.4724 1.4053 1.0857 1.4021 1.0846 1.4031 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 19 20 6 6 6 7 7 8 5 5 10 5 5 12 5 5 5 21 21 22 5 5 5 24 24 25 6 6 14 6 6 15 7 7 17 7 7 18 10 10 16 11 11 16 1 1 14 12 12 19 13 13 19 2 2 17 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 34 35 36 7 8 9 8 9 9 10 11 11 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 17 29 29 18 30 30 16 20 20 16 31 31 14 15 15 19 32 32 19 33 33 17 18 18 4 14 14 112.4627 112.0689 112.0464 110.0654 106.3147 112.3725 112.6372 106.5294 109.0166 119.1727 121.9291 118.8421 119.089 121.8835 118.979 110.9637 111.8783 111.639 107.1127 107.0729 107.9304 110.5775 112.1413 111.6738 107.0461 106.8512 108.2964 121.4951 120.1684 118.3356 121.1721 120.2169 118.6111 121.2561 119.7535 118.9894 121.1201 120.4067 118.473 118.2098 119.9518 121.833 119.1048 120.3964 120.4987 116.8671 121.9733 121.1485 118.1994 120.5883 121.2119 118.403 121.8034 119.7936 122.6104 115.3525 122.0368 118.5045 109.7615 131.7067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 35 35 36 36 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 10 10 20 20 10 10 16 16 11 11 31 31 12 12 32 32 13 13 33 33 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 19 19 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 16 16 16 16 19 19 19 19 19 19 19 19 14 15 17 18 4 14 10 11 10 11 10 11 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 17 29 17 29 18 30 18 30 16 20 16 20 16 31 16 31 19 32 19 32 19 33 19 33 1 15 1 15 3 4 3 4 1 14 1 14 2 18 2 18 2 17 2 17 -178.0236 3.1757 1.079 -179.1274 -0.6654 -178.9834 -44.0936 138.6624 78.1738 -99.0702 -162.6414 20.1145 -45.4634 137.0945 -163.9108 18.647 76.6158 -100.8263 54.6563 174.2217 -64.6997 175.2793 -65.1552 55.9234 -66.7009 52.8646 173.9432 174.8262 -65.78 55.9838 54.2179 173.6116 -64.6245 -67.5814 51.8123 173.5762 -177.6833 2.653 -0.3535 179.9828 178.5984 -1.4095 1.3456 -178.6624 -178.3321 2.0266 -0.8148 179.5439 178.2618 -1.593 0.817 -179.0378 -1.1367 178.0309 178.5329 -2.2995 -0.7975 179.3164 179.2104 -0.6758 0.2765 -179.4842 179.9205 0.1598 -0.2825 179.7004 179.575 -0.4421 -177.1106 1.7007 3.7383 -177.4504 33.1211 -144.8989 -147.7423 34.2377 177.9924 -0.7575 -2.1215 179.1286 -179.9406 0.2794 -0.1815 -179.9615 179.9282 -0.2768 -0.055 179.74 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10385 LenP2D= 33859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.74D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00257 0.00282 0.00352 0.00562 0.01317 0.01431 0.01718 0.01751 0.01870 0.01937 0.02015 0.02037 0.02042 0.02055 0.02061 0.02072 0.02082 0.02090 0.02095 0.02099 0.02112 0.02116 0.02121 0.02130 0.02194 0.05290 0.05296 0.05338 0.05592 0.05601 0.05679 0.05822 0.06058 0.13647 0.15054 0.15698 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16024 0.16045 0.16069 0.16399 0.16559 0.16736 0.22004 0.22200 0.22977 0.23376 0.23635 0.24247 0.24648 0.24999 0.25069 0.25205 0.25503 0.26264 0.28112 0.28238 0.28712 0.29477 0.31118 0.33984 0.34006 0.34121 0.34161 0.34235 0.34288 0.34471 0.34567 0.34643 0.34865 0.35156 0.35316 0.35487 0.35922 0.41240 0.41390 0.41741 0.42042 0.44091 0.44809 0.44988 0.45256 0.45458 0.45665 0.46246 0.47464 0.47816 0.48622 0.49177 0.49993 0.50643 0.51472 0.93116 RFO step: Lambda=-1.83600250D-07. 1 2 0.00043574 0.00000021 0.00000023 0.00000015 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 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.63752 1.87339 2.65997 1.86938 2.67978 1.87924 2.36578 2.92804 2.92995 2.94399 2.94396 2.67120 2.67841 2.68319 2.68038 2.08715 2.08909 2.08701 2.08638 2.09028 2.08803 2.68227 2.06656 2.66261 2.06753 2.66278 2.07194 2.66658 2.06763 2.70110 2.80865 2.67464 2.07552 2.67639 2.07530 2.66611 2.06768 1.92323 1.93324 1.87762 1.91832 1.87438 1.95655 1.95797 1.87704 1.88042 2.08352 2.15114 2.04768 2.08279 2.14827 2.05109 1.91365 1.94203 1.94889 1.88140 1.88106 1.89456 1.90777 1.94740 1.95082 1.88052 1.87784 1.89690 2.14660 2.09056 2.04591 2.11479 2.10102 2.06737 2.12434 2.08404 2.07467 2.12274 2.09825 2.06218 2.06573 2.09177 2.12567 2.10968 2.08968 2.08382 2.08444 2.11685 2.08189 2.08587 2.09563 2.10167 2.08866 2.11838 2.07614 2.14602 2.04350 2.09367 2.09954 1.94178 2.24186 -3.13650 0.00102 0.00890 -3.12907 -0.01275 3.12644 -0.89618 2.29101 1.23828 -1.85771 -2.98273 0.20446 -0.88905 2.30276 -2.97315 0.21866 1.24536 -1.84601 0.98534 3.06502 -1.09823 3.09499 -1.10852 1.01142 -1.12552 0.95415 3.07410 3.09281 -1.11224 1.01590 0.98226 3.06039 -1.09466 -1.13178 0.94635 3.07448 -3.09738 0.06062 0.00129 -3.12389 3.09657 -0.04873 -0.00030 3.13759 -3.09219 0.06768 0.00196 -3.12136 3.09100 -0.05695 -0.00123 3.13400 0.00016 -3.13514 3.12573 -0.00957 -0.00216 3.14074 -3.14012 0.00278 0.00019 -3.13550 3.12360 -0.01209 -0.00164 3.13689 -3.13700 0.00153 3.13501 -0.00260 -0.01301 3.13257 -0.09548 3.04346 3.05263 -0.09161 -3.13391 0.00361 0.00638 -3.13928 -3.14099 -0.00312 -0.00533 3.13254 -3.14127 0.00383 0.00331 -3.13477 0.00003 0.00005 0.00005 0.00000 -0.00005 -0.00003 0.00007 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00009 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00008 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00001 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0.00003 -0.00018 -0.00011 -0.00032 -0.00017 -0.00065 -0.00018 -0.00066 0.00002 -0.00047 -0.00042 -0.00034 -0.00039 -0.00035 -0.00027 -0.00032 -0.00042 -0.00034 -0.00039 -0.00045 -0.00046 -0.00044 -0.00066 -0.00067 -0.00065 -0.00049 -0.00050 -0.00048 -0.00010 -0.00021 0.00010 -0.00001 0.00023 0.00018 0.00003 -0.00002 -0.00024 -0.00032 0.00022 0.00014 0.00023 0.00029 -0.00024 -0.00019 -0.00014 -0.00007 -0.00004 0.00003 -0.00010 -0.00026 -0.00005 -0.00021 -0.00007 0.00006 0.00001 0.00014 0.00011 0.00000 0.00006 -0.00005 0.00045 0.00006 0.00037 -0.00001 -0.00005 0.00007 0.00003 0.00015 -0.00034 0.00006 -0.00019 0.00021 0.00009 -0.00007 -0.00004 -0.00020 -0.00010 0.00005 0.00001 0.00016 2.63767 1.87350 2.66014 1.86940 2.67962 1.87920 2.36594 2.92795 2.92978 2.94412 2.94409 2.67125 2.67832 2.68325 2.68033 2.08712 2.08906 2.08700 2.08636 2.09025 2.08801 2.68242 2.06650 2.66264 2.06754 2.66279 2.07194 2.66663 2.06764 2.70125 2.80861 2.67459 2.07549 2.67638 2.07525 2.66606 2.06764 1.92291 1.93324 1.87765 1.91842 1.87438 1.95662 1.95787 1.87711 1.88027 2.08347 2.15123 2.04764 2.08273 2.14836 2.05108 1.91362 1.94194 1.94878 1.88153 1.88111 1.89463 1.90771 1.94737 1.95078 1.88056 1.87788 1.89695 2.14675 2.09039 2.04594 2.11478 2.10112 2.06728 2.12436 2.08400 2.07468 2.12275 2.09822 2.06220 2.06549 2.09188 2.12580 2.10972 2.08950 2.08396 2.08470 2.11650 2.08198 2.08579 2.09564 2.10174 2.08862 2.11833 2.07623 2.14596 2.04347 2.09376 2.09910 1.94217 2.24191 -3.13504 0.00288 0.00866 -3.12916 -0.01271 3.12660 -0.89609 2.29089 1.23831 -1.85789 -2.98283 0.20415 -0.88922 2.30211 -2.97333 0.21800 1.24538 -1.84648 0.98493 3.06468 -1.09861 3.09464 -1.10879 1.01110 -1.12594 0.95381 3.07371 3.09237 -1.11270 1.01546 0.98160 3.05972 -1.09531 -1.13228 0.94584 3.07400 -3.09749 0.06042 0.00139 -3.12390 3.09680 -0.04855 -0.00027 3.13757 -3.09243 0.06736 0.00218 -3.12122 3.09123 -0.05667 -0.00147 3.13381 0.00002 -3.13520 3.12569 -0.00953 -0.00226 3.14048 -3.14017 0.00257 0.00012 -3.13544 3.12361 -0.01195 -0.00153 3.13689 -3.13694 0.00148 3.13546 -0.00253 -0.01264 3.13256 -0.09554 3.04354 3.05266 -0.09146 -3.13425 0.00367 0.00619 -3.13907 -3.14090 -0.00319 -0.00537 3.13234 -3.14137 0.00388 0.00332 -3.13461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000023 0.001492 0.000436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.431054e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 16 34 19 35 20 36 20 6 7 8 9 10 11 12 13 21 22 23 24 25 26 14 27 15 28 17 29 18 30 16 20 16 31 19 32 19 33 1.3957 0.9914 1.4076 0.9892 1.4181 0.9945 1.2519 1.5495 1.5505 1.5579 1.5579 1.4135 1.4174 1.4199 1.4184 1.1045 1.1055 1.1044 1.1041 1.1061 1.1049 1.4194 1.0936 1.409 1.0941 1.4091 1.0964 1.4111 1.0941 1.4294 1.4863 1.4154 1.0983 1.4163 1.0982 1.4108 1.0942 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 19 20 6 6 6 7 7 8 5 5 10 5 5 12 5 5 5 21 21 22 5 5 5 24 24 25 6 6 14 6 6 15 7 7 17 7 7 18 10 10 16 11 11 16 1 1 14 12 12 19 13 13 19 2 2 17 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 34 35 36 7 8 9 8 9 9 10 11 11 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 17 29 29 18 30 30 16 20 20 16 31 31 14 15 15 19 32 32 19 33 33 17 18 18 4 14 14 110.1931 110.7665 107.5795 109.9115 107.3939 112.1023 112.1833 107.5467 107.74 119.3769 123.251 117.3232 119.3351 123.0865 117.5188 109.644 111.2699 111.6632 107.7965 107.7767 108.5503 109.3073 111.5778 111.7735 107.7458 107.592 108.6844 122.9912 119.7804 117.2221 121.1685 120.3793 118.4519 121.7155 119.4066 118.8698 121.6242 120.2207 118.1541 118.3575 119.8496 121.7919 120.876 119.7299 119.3941 119.4296 121.2866 119.2834 119.5115 120.0708 120.4168 119.6713 121.3742 118.9543 122.9578 117.0837 119.9582 120.2947 111.2559 128.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 34 34 35 35 36 36 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 10 10 20 20 10 10 16 16 11 11 31 31 12 12 32 32 13 13 33 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 19 19 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 16 16 16 16 19 19 19 19 19 19 19 14 15 17 18 4 14 10 11 10 11 10 11 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 17 29 17 29 18 30 18 30 16 20 16 20 16 31 16 31 19 32 19 32 19 33 19 33 1 15 1 15 3 4 3 4 1 14 1 14 2 18 2 18 2 17 2 -179.708 0.0586 0.5099 -179.2825 -0.7307 179.1319 -51.3475 131.265 70.9484 -106.4391 -170.8976 11.7149 -50.9388 131.9386 -170.3491 12.5283 71.3539 -105.7687 56.4559 175.6126 -62.9237 177.3299 -63.5135 57.9503 -64.4876 54.669 176.1328 177.2052 -63.7267 58.2065 56.2794 175.3475 -62.7192 -64.8465 54.2216 176.1549 -177.467 3.4734 0.074 -178.9856 177.4205 -2.7918 -0.0171 179.7706 -177.1696 3.8777 0.1121 -178.8406 177.1012 -3.2633 -0.0704 179.5651 0.009 -179.6302 179.0911 -0.5481 -0.1237 179.9512 -179.9154 0.1595 0.0107 -179.6506 178.9689 -0.6925 -0.0938 179.7304 -179.7367 0.0876 179.6226 -0.1487 -0.7455 179.4831 -5.4708 174.3777 174.9028 -5.2488 -179.5599 0.2071 0.3654 -179.8676 -179.9654 -0.1787 -0.3052 179.4814 -179.9816 0.2194 0.1899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:8,9,12,13,11,17,18,15,10,7,6,19,14,16,20,5,2,1,3,4/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36OOOO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s3s4s14;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.331328 0.000000 4.039723 6.408199 0.000000 2.882818 8.586952 2.231778 0.000000 5.697464 5.690158 5.052635 6.103675 0.000000 4.167110 6.394548 4.115651 4.832395 1.531216 0.000000 6.370381 4.160797 4.804966 6.354353 1.529769 2.508413 0.000000 6.285663 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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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13226 0.85946 0.94813 0.88754 1.05192 1.17891 1.24310 0.26343 0.37923 0.44836 1.13226 0.85948 0.94607 0.88943 1.19589 1.17440 1.10352 0.42934 0.39655 0.30240 1.13231 0.85945 0.94854 0.88234 1.19161 1.00917 1.26434 0.40716 0.23148 0.51678 1.13245 0.85921 0.97429 0.83665 1.12700 1.26360 1.01870 0.24637 0.38600 0.34817 1.17430 0.81377 0.72233 0.55850 0.86018 0.87214 0.87179 0.06150 0.00707 -0.00489 1.17434 0.81384 0.74934 0.41016 0.88899 0.91137 0.80615 -0.07727 -0.27239 0.11839 1.17434 0.81387 0.74837 0.41801 0.86267 0.83862 0.90458 0.00576 0.02136 -0.21995 1.17423 0.81420 0.72502 0.71332 0.92822 0.93083 0.86244 0.22901 0.26089 0.13896 1.17423 0.81419 0.72521 0.71224 0.92302 0.87878 0.91913 0.24235 0.15913 0.22576 1.17436 0.81379 0.75158 0.58614 0.89938 0.94003 0.78304 0.11899 0.14215 0.24394 1.17436 0.81396 0.75173 0.55638 0.90008 0.94146 0.78603 0.05501 0.20358 0.21152 1.17435 0.81396 0.75190 0.52489 0.87330 0.83761 0.91941 0.15263 0.15540 0.14060 1.17435 0.81399 0.74957 0.55252 0.86255 0.84012 0.93050 0.09340 0.16784 0.20172 1.17421 0.81389 0.74863 0.42170 0.91980 0.88408 0.85517 -0.11194 -0.03088 0.15516 1.17427 0.81408 0.74215 0.53611 0.91813 0.90079 0.84162 0.18513 0.05897 0.26870 1.17440 0.81380 0.77499 0.33834 0.78340 0.94568 0.82269 0.01949 0.06040 0.13131 1.17428 0.81410 0.74273 0.53865 0.87553 0.86992 0.91361 0.13875 0.21784 0.15666 1.17430 0.81407 0.74685 0.54749 0.88962 0.85721 0.90062 0.18985 0.18004 0.09732 1.17443 0.81400 0.77835 0.30006 0.80942 0.78975 0.94899 0.05823 0.09314 -0.06818 1.17453 0.81379 0.80375 0.22529 0.82916 0.90310 0.75360 0.09813 0.15107 0.17780 0.51485 0.24814 0.51709 0.27025 0.51509 0.24510 0.51381 0.24310 0.51803 0.27460 0.51561 0.25027 0.50961 0.19373 0.51845 0.23709 0.51824 0.22528 0.52009 0.23672 0.51802 0.25423 0.51896 0.25348 0.51447 0.23179 0.48115 0.15756 0.48521 0.16178 0.47311 0.14917 -0.7795 2.7856 -2.1694 3.6157 -127.0703 -105.7609 -106.9168 15.0823 -3.3015 2.3337 -13.8210 7.4884 6.3325 15.0823 -3.3015 2.3337 46.1427 -45.0845 -12.9155 13.8716 69.6197 -63.7214 -13.6890 -16.6981 -17.8130 -38.1891 -5428.2364 -1800.5958 -723.0213 299.9612 2.0131 -75.1259 -72.8488 152.8098 -67.5044 -1227.8334 -803.6358 -430.6615 15.5638 82.7227 58.5095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:8,9,12,13,11,17,18,15,10,7,6,19,14,16,20,5,2,1,3,4/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36OOOO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s3s4s14;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.585720 0.000000 4.294180 7.027961 0.000000 2.766140 8.757520 2.317187 0.000000 5.812209 5.808909 4.998789 6.260557 0.000000 4.264574 6.523287 4.120407 4.942981 1.549455 0.000000 6.510628 4.259631 4.942638 6.488150 1.550461 2.537928 0.000000 6.401289 6.579265 5.164440 6.632466 1.557892 2.504206 2.579721 0.000000 6.601932 6.406828 6.476593 7.511907 1.557878 2.577649 2.507456 2.516549 0.000000 3.722218 6.445453 2.711090 3.702351 2.558851 1.413536 3.012837 3.141391 3.887826 0.000000 3.737383 7.639891 4.992485 5.211285 2.611132 1.417354 3.736074 3.522706 2.936344 2.417894 0.000000 6.426559 3.750675 5.180228 6.462074 2.564581 3.012593 1.419883 3.894508 3.152494 3.384861 3.942910 0.000000 7.624614 3.702809 5.326287 7.211651 2.610911 3.739703 1.418398 2.937981 3.519522 3.951973 5.036237 2.426722 0.000000 2.439584 7.473669 2.397528 2.467862 3.890252 2.489526 4.371989 4.420170 5.063769 1.419395 2.837822 4.501033 5.321621 0.000000 2.450109 8.526805 4.845752 4.435957 3.902658 2.461976 4.886580 4.683535 4.342697 2.795867 1.408995 4.921927 6.164743 2.454668 0.000000 1.395714 8.469661 3.741990 3.028524 4.416893 2.868894 5.159551 5.063262 5.241519 2.446431 2.456689 5.170616 6.300639 1.429360 1.415361 0.000000 7.450677 2.481183 5.758275 7.151189 3.876583 4.363048 2.470862 5.046771 4.414458 4.497017 5.308381 1.409082 2.816622 5.511947 6.185515 6.289229 0.000000 8.514800 2.404191 5.890798 7.840719 3.908615 4.898613 2.470221 4.345944 4.687130 4.942059 6.172010 2.814934 1.411095 6.206125 7.222998 7.255232 2.447852 0.000000 8.438107 1.407596 6.092017 7.814149 4.402285 5.149986 2.853286 5.226129 5.050695 5.170347 6.284896 2.440800 2.439814 6.289393 7.232009 7.250795 1.416286 1.410844 0.000000 2.898609 7.767226 1.418078 1.251919 5.067126 3.834343 5.281651 5.425105 6.383426 2.514697 4.323620 5.369011 5.986003 1.486273 3.830915 2.547650 6.126950 6.678765 6.743495 0.000000 6.183220 7.646546 5.544872 6.732471 2.191749 2.700368 3.528452 1.104472 2.780777 3.446481 3.336489 4.728355 4.033781 4.510400 4.406202 4.911647 5.979900 5.443753 6.275970 5.604252 0.000000 7.497297 6.509747 6.073206 7.677242 2.213298 3.485942 2.876958 1.105500 2.723496 4.171020 4.457758 4.256789 2.844255 5.493652 5.699876 6.149001 5.257112 4.186805 5.225638 6.454113 1.785595 0.000000 6.267249 6.489543 4.390271 6.070093 2.217428 2.785158 2.838717 1.104397 3.499859 2.889957 3.978017 4.140679 2.930514 4.110526 4.930351 4.999521 5.160047 4.242764 5.199180 4.858621 1.784479 1.794061 0.000000 7.663514 6.171644 7.159839 8.404223 2.187083 3.523407 2.697166 2.778779 1.104066 4.718413 4.031475 3.454096 3.323523 5.991845 5.439448 6.288955 4.497127 4.398015 4.890758 7.231465 3.198285 2.529122 3.773891 0.000000 6.550866 7.502237 6.895784 7.744692 2.217651 2.881369 3.491395 2.724985 1.106129 4.253640 2.854094 4.183858 4.455706 5.281673 4.196854 5.250153 5.490286 5.703390 6.137332 6.670885 2.532547 2.978707 3.776234 1.785199 0.000000 6.521476 6.288999 6.748780 7.590398 2.219215 2.840406 2.788884 3.501189 1.104940 4.139648 2.927980 2.901039 3.975486 5.182757 4.240252 5.216660 4.111394 4.936280 4.990017 6.531158 3.778281 3.774550 4.386500 1.782489 1.796522 0.000000 4.587312 5.798212 2.274899 3.926885 2.747080 2.174750 2.765181 3.097974 4.255121 1.093579 3.416785 3.280300 3.353833 2.151906 3.889109 3.424376 4.175249 4.233799 4.585290 2.678205 3.660815 4.000116 2.553806 4.889135 4.771688 4.607280 0.000000 4.604616 8.000132 6.058391 6.286359 2.842620 2.185037 4.060976 3.765047 2.553421 3.420580 1.094091 4.267613 5.369531 3.931575 2.156657 3.434461 5.644342 6.525782 6.640299 5.417549 3.471915 4.524728 4.465239 3.633326 2.226788 2.438436 4.338892 0.000000 5.775369 4.638612 5.284424 6.180508 2.747673 2.754069 2.178760 4.254921 3.109795 3.266365 3.332364 1.096423 3.424625 4.167943 4.200356 4.570601 2.163220 3.911179 3.428795 5.180978 4.892293 4.771679 4.599968 3.672681 4.012928 2.570565 3.494983 3.619957 0.000000 7.982982 4.558561 5.553906 7.534900 2.838341 4.061110 2.184327 2.551437 3.756096 4.272713 5.368301 3.428120 1.094145 5.654991 6.518277 6.655392 3.910485 2.155306 3.419514 6.291322 3.630123 2.211577 2.441547 3.453611 4.515694 4.457562 3.634693 5.678043 4.343508 0.000000 2.689620 9.443269 5.842160 5.133969 4.783167 3.451802 5.824797 5.560029 4.954439 3.894166 2.174039 5.786043 7.143414 3.449266 1.098319 2.176123 7.041379 8.203642 8.159439 4.719457 5.159001 6.529947 5.901532 6.055361 4.652039 4.746202 4.987417 2.474926 4.962227 7.499046 0.000000 7.657051 2.748039 6.262811 7.413157 4.741873 5.023032 3.461107 6.024109 5.149928 5.121857 5.786461 2.177686 3.914783 5.947441 6.522199 6.608064 1.098199 3.445507 2.187882 6.510161 6.898954 6.287638 6.156988 5.300088 6.197362 4.647353 4.906393 6.103475 2.488778 5.008658 7.292532 0.000000 9.431676 2.598309 6.484570 8.568741 4.798582 5.843957 3.465650 4.974208 5.570561 5.813458 7.157313 3.908990 2.189989 7.066423 8.209393 8.187987 3.432580 1.094167 2.163869 7.418642 6.074905 4.660617 4.767805 5.158972 6.541342 5.909757 5.003050 7.513140 5.005144 2.497198 9.209599 4.340767 0.000000 0.991354 10.240847 5.267551 3.724878 6.237170 4.703448 7.047282 6.872561 6.823989 4.417230 3.891188 6.926493 8.243324 3.269069 2.488641 1.971301 8.001962 9.175691 9.068723 3.882225 6.550531 7.950325 6.867688 7.916264 6.661100 6.672247 5.370933 4.577581 6.172317 8.608466 2.296589 8.162882 10.129642 0.000000 9.624965 0.989235 7.320668 8.859956 6.254787 6.826502 4.730857 7.190455 6.778162 6.745852 7.832694 3.939426 4.422407 7.663605 8.636708 8.576431 2.542525 3.243503 1.986787 7.948076 8.221549 7.203168 7.143561 6.624531 7.879859 6.505046 6.192846 8.184943 4.654599 5.365095 9.499894 2.387152 3.569487 10.246380 0.000000 4.805092 7.503080 0.994452 2.353751 5.973153 5.112089 5.832327 6.087544 7.460760 3.700723 5.945980 6.013826 6.106052 3.246320 5.694606 4.487349 6.450432 6.536704 6.701586 1.962582 6.469555 6.960688 5.250129 8.121851 7.888520 7.721768 3.233322 7.021746 6.141894 6.317504 6.641829 6.890917 7.039337 5.796090 7.770708 0.000000 0.5032731 0.2062278 0.1725319 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10325 LenP2D= 33560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.65D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.604801766491 -918.751002775160 -0.146201008668 -918.893533341361 -0.142530566201 -917.778744000362 1.114789340999 -918.896397956119 -1.117653955756 -919.018359725957 -0.121961769838 -919.020989382681 -0.002629656724 -919.021328870346 -0.000339487664 -919.021413809038 -0.000084938693 -919.021420256391 -0.000006447352 -919.021352749933 0.000067506458 -919.021352927325 -0.000000177392 -919.021353035743 -0.000000108418 -919.021353198689 -0.000000162947 -919.021353229523 -0.000000030834 -919.021353230876 -0.000000001353 -919.021353230984 -0.000000000108 -919.021353231018 -0.000000000034 -919.021353230998 0.000000000020 -919.021353231 19 9.155694221506e+02 -5.173761179801e+03 1.825526388885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06680733e-01 1.09592200e+00 -8.53519822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 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 1 1 1 1 0.027177997 -0.005496798 -0.011138877 -0.018017018 -0.018478534 -0.007055560 -0.030555694 -0.010087887 -0.004725697 0.070159685 -0.014523969 0.013277106 0.000468912 0.001949083 0.000426669 -0.007553221 0.004700289 0.000239204 0.006063399 0.004125719 0.003904948 -0.001233575 0.001021281 0.004737037 -0.001737936 0.004179234 -0.000358152 -0.002761440 -0.007317875 0.003832042 -0.004165599 0.009295523 0.000046283 0.003816279 0.003110707 -0.005812195 -0.000243881 0.003291859 0.007904290 -0.002510350 0.004757133 0.000788392 0.001048200 -0.003437903 0.000924993 -0.002379777 0.004608605 0.003273727 0.000503490 0.002023077 0.002051497 -0.000724868 -0.000181425 -0.000575638 -0.001497907 0.000448930 0.003933314 -0.043750228 0.008194805 -0.008380286 0.004148199 0.004013426 -0.000892600 -0.006075855 0.002731902 0.002694495 0.001248156 -0.005532790 0.002007857 -0.004138050 -0.000584041 0.002728135 0.004516264 0.006114896 0.002235091 0.000549812 -0.000832839 -0.006382249 0.001663826 0.001845031 -0.001978444 -0.000763553 0.000552482 -0.000700140 0.002469386 0.000479005 -0.001094040 0.000867182 0.000429502 0.001994526 0.005290160 0.004404091 -0.003794668 -0.000657841 -0.003644468 -0.007796976 -0.003340037 -0.002188065 0.001548821 -0.002258029 -0.002292162 0.001211335 -0.000081188 -0.000226091 -0.000536495 0.004455099 0.002548270 0.001462257 0.070159685 0.010145033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.034374767931 -919.034512420887 -0.000137652956 -919.034512073301 0.000000347586 -919.034512711213 -0.000000637911 -919.034440605643 0.000072105570 -919.034439631417 0.000000974226 -919.034440986990 -0.000001355573 -919.034440978026 0.000000008965 -919.034441030774 -0.000000052749 -919.034441031125 -0.000000000350 -919.034441031262 -0.000000000138 -919.034441031257 0.000000000005 -919.034441031 12 9.145689482234e+02 -5.126234670313e+03 1.802310252352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V -18.802247 -18.796344 -18.792276 -18.753297 -10.028791 -9.985842 -9.967173 -9.931669 -9.931020 -9.921313 -9.920837 -9.918543 -9.913432 -9.910333 -9.910068 -9.906783 -9.905648 -9.902783 -9.890842 -9.889033 -1.002385 -0.984062 -0.969285 -0.920969 -0.798011 -0.778831 -0.741700 -0.706794 -0.680472 -0.676077 -0.659075 -0.625376 -0.603172 -0.578186 -0.572884 -0.550734 -0.538443 -0.507645 -0.498414 -0.493295 -0.458565 -0.442647 -0.429902 -0.419440 -0.409333 -0.400859 -0.400219 -0.393438 -0.391211 -0.378032 -0.372859 -0.368468 -0.358462 -0.354459 -0.353398 -0.339633 -0.335406 -0.331112 -0.326817 -0.311712 -0.308839 -0.304794 -0.301227 -0.288206 -0.284058 -0.280144 -0.262834 -0.240938 -0.228414 -0.217277 -0.207805 -0.191493 -0.083948 -0.040849 -0.039452 -0.026134 0.004014 0.025193 0.031864 0.049166 0.073562 0.086709 0.092222 0.095831 0.101509 0.110621 0.120895 0.131202 0.131980 0.139615 0.144617 0.151141 0.153638 0.156254 0.162358 0.167569 0.174041 0.183060 0.187147 0.190225 0.195719 0.205763 0.216922 0.220532 0.230586 0.239203 0.245662 0.255868 0.260209 0.272707 0.275462 0.279556 0.284158 0.297428 0.299039 0.306282 0.311918 0.322217 0.331145 0.339411 0.347042 0.351320 0.353321 0.358054 0.362010 0.370446 0.375200 0.375570 0.393029 0.395869 0.404934 0.405846 0.410472 0.413176 0.418868 0.427196 0.428555 0.431453 0.442834 0.456068 0.462623 0.464893 0.475516 0.493444 0.498321 0.507899 0.516223 0.518467 0.523979 0.546429 0.565953 0.570649 0.585298 0.596209 0.613621 0.629490 0.633095 0.641636 0.651681 0.660529 0.677776 0.693445 0.700633 0.704479 0.713812 0.719898 0.729535 0.762529 0.787805 0.795611 0.810025 0.814227 0.824212 0.835037 0.852844 0.870503 0.891398 0.908525 0.918459 0.933835 0.949501 0.959781 0.971347 0.991937 1.007248 1.009339 1.058021 1.060168 1.065187 1.081696 1.092094 1.109045 1.118571 1.134670 1.138240 1.145425 1.154545 1.165308 1.186805 1.197932 1.220278 1.279976 1.339035 1.350240 1.450413 1.466893 1.499797 1.510832 1.600552 1.724780 1.735441 1.744153 22.264432 22.358272 22.505640 22.543452 22.571101 22.579875 22.589948 22.605180 22.632730 22.667115 22.686974 22.707730 22.725875 22.748825 22.784429 22.790490 41.469479 41.515413 41.519619 41.558450 29.116303 29.116429 29.116989 29.116866 15.956806 15.956037 15.957246 15.958916 15.953345 15.954142 15.954067 15.954418 15.952595 15.954960 15.954535 15.954388 15.954644 15.954405 15.955908 15.955931 2.492503 2.583354 2.582578 2.858814 1.490963 1.536031 1.508116 1.629118 1.601725 1.751213 1.666061 1.347578 1.721244 1.560179 1.563849 1.514878 1.718116 1.759997 1.505985 1.386500 1.536606 1.463988 1.323491 1.459396 1.340175 1.671251 1.330006 1.431408 1.775762 1.209271 1.309817 1.333812 1.420736 1.338509 1.417351 1.244585 1.716961 1.739017 1.827567 1.694343 1.734858 1.435092 1.727783 1.513441 1.539263 1.532475 2.398810 1.281981 1.143493 2.521506 1.684252 1.659740 1.807071 1.533236 1.472950 1.653615 1.946391 1.501132 1.465871 1.597450 1.195785 1.359602 1.658630 1.322172 1.768765 1.406938 1.247315 1.260628 1.432477 1.543807 1.570657 1.509929 1.715834 2.136061 1.705567 1.400545 1.471615 1.156823 1.417845 1.573122 1.308470 1.275477 1.311857 1.417170 1.404964 1.225729 1.299788 1.560290 1.655446 1.523116 1.540276 1.605397 1.630077 1.377861 1.383257 1.477842 1.422091 1.825422 1.638585 1.615518 1.537663 1.881546 1.667025 1.978868 1.969844 1.841554 1.720387 1.744322 1.689459 1.920169 1.859810 2.005355 1.820146 2.078215 2.228288 1.885614 1.706736 1.890369 1.817385 2.276463 2.207340 2.210161 1.910947 2.332116 1.971848 2.648643 1.961393 1.876556 1.904002 2.038564 2.492121 2.041108 2.107141 2.822071 2.665691 2.994265 2.889320 2.706650 2.260045 2.439397 2.345504 2.416066 2.522812 2.542947 2.478243 2.549624 2.433407 2.342861 2.378253 2.342870 2.591988 2.586435 2.671823 2.755851 3.003072 3.112342 2.617691 2.898248 2.796089 2.811079 2.879244 2.908464 2.808540 2.931121 2.894565 3.009623 3.016121 2.872660 2.873574 2.914536 2.824625 2.884922 2.598438 2.763359 2.750769 2.729583 2.803593 2.770757 2.920504 2.680381 2.710442 2.857880 2.734868 2.923539 2.826950 3.311661 3.005677 3.055201 4.812934 5.056422 5.037398 5.176520 57.409875 57.405977 57.402919 57.407601 57.405690 57.408657 57.404549 57.394481 57.397555 57.402220 57.399618 57.397823 57.399796 57.398748 57.379618 57.386823 105.853426 105.845709 105.845523 105.841221 9.145689482234D+02 PT4327S 2018-03-25T13:34:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O 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 H H H H -0.392337 -0.429351 -0.443183 -0.192444 0.063321 0.477080 0.432358 -0.777107 -0.774035 -0.453401 -0.394115 -0.344043 -0.386560 0.170186 -0.439945 0.135498 -0.442057 -0.397376 0.301810 0.069782 0.237006 0.212660 0.239816 0.243092 0.207372 0.234111 0.296653 0.244461 0.256479 0.243188 0.227754 0.227562 0.253733 0.361298 0.353016 0.377717 0.00000 -9.98584 -9.96717 -9.93167 -9.93102 -9.92131 -9.92084 -9.91854 -9.91343 -9.91033 -9.91007 -9.90678 -9.90565 -9.90278 -9.89084 -9.88903 -1.00239 -0.98406 -0.96929 -0.92097 -0.79801 -0.77883 -0.74170 -0.70679 -0.68047 -0.67608 -0.65908 -0.62538 -0.60317 -0.57819 -0.57288 -0.55073 -0.53844 -0.50765 -0.49841 -0.49330 -0.45857 -0.44265 -0.42990 -0.41944 -0.40933 -0.40086 -0.40022 -0.39344 -0.39121 -0.37803 -0.37286 -0.36847 -0.35846 -0.35446 -0.35340 -0.33963 -0.33541 -0.33111 -0.32682 -0.31171 -0.30884 -0.30479 -0.30123 -0.28821 -0.28406 -0.28014 -0.26283 -0.24094 -0.22841 -0.21728 -0.20781 -0.19149 -0.08395 -0.04085 -0.03945 -0.02613 0.00401 0.02519 0.03186 0.04917 0.07356 0.08671 0.09222 0.09583 0.10151 0.11062 0.12090 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.231860 0.211527 0.236951 0.239401 0.207240 0.227501 0.301721 0.251794 0.243023 0.245589 0.218013 0.218236 0.248053 0.356089 0.352995 0.381610 0.00000 -3.92346526e-01 1.35298724e+00 -6.09128065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9972 3.4390 -1.5482 3.9010 -128.4458 -109.4856 -104.8460 14.8306 1.9208 -2.6397 -14.1867 4.7735 9.4132 14.8306 1.9208 -2.6397 38.0387 -27.1790 -13.2374 15.5979 71.5797 -46.6811 -16.1849 -18.1984 0.0882 -53.3975 -5764.2121 -1836.8516 -810.7783 315.7118 94.7793 -67.5352 -109.1069 138.2632 -35.2210 -1298.2621 -810.6128 -419.0744 -48.5941 109.7975 73.8182 0 -919.034441 7.832E-9 3.922E-5 -10.547442,3.5489916,6.9984505,11.026221,1.4280573,-1.9625704 C01 [X(C16H16O4)] -0.3923465 1.3529872 -0.6091281 @ 0.000006616 -0.000020597 -0.000052077 -0.000014698 -0.000029813 -0.000026421 0.000113686 -0.000068300 -0.000040089 0.000042694 -0.000082269 0.000006815 0.000007737 -0.000078862 -0.000070470 0.000005011 0.000045244 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0.000003276 -0.000012005 0.000025740 0.000061241 0.000010968 -0.000007673 -0.000006081 -0.000011849 -0.000022925 0.000020800 -0.000000467 256.16879999999986 AuxInfo=1/0/N:8,9,12,13,11,17,18,15,10,7,6,19,14,16,20,5,2,1,3,4/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36OOOO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s3s4s14;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000278387 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:8,9,12,13,11,17,18,15,10,7,6,19,14,16,20,5,2,1,3,4/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36OOOO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s3s4s14;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26721.inp" -scrdir="/scratch/" chk=000278387-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278387 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 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000231 0.000067 0.040178 0.009355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.354647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1490.3210645072 232 544 232 72 72 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:8,9,12,13,11,17,18,15,10,7,6,19,14,16,20,5,2,1,3,4/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36OOOO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s3s4s14;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.585720 0.000000 4.294181 7.027961 0.000000 2.766141 8.757520 2.317187 0.000000 5.812208 5.808909 4.998789 6.260557 0.000000 4.264574 6.523287 4.120407 4.942981 1.549454 0.000000 6.510628 4.259631 4.942638 6.488150 1.550460 2.537928 0.000000 6.401289 6.579265 5.164439 6.632466 1.557892 2.504206 2.579721 0.000000 6.601932 6.406828 6.476593 7.511908 1.557878 2.577649 2.507456 2.516549 0.000000 3.722218 6.445453 2.711090 3.702351 2.558851 1.413536 3.012837 3.141391 3.887826 0.000000 3.737383 7.639890 4.992485 5.211285 2.611132 1.417354 3.736074 3.522706 2.936344 2.417894 0.000000 6.426558 3.750675 5.180228 6.462074 2.564581 3.012593 1.419884 3.894508 3.152494 3.384860 3.942909 0.000000 7.624614 3.702809 5.326286 7.211650 2.610911 3.739702 1.418398 2.937981 3.519522 3.951972 5.036236 2.426723 0.000000 2.439584 7.473669 2.397528 2.467862 3.890252 2.489527 4.371989 4.420171 5.063769 1.419396 2.837823 4.501033 5.321621 0.000000 2.450108 8.526804 4.845752 4.435957 3.902658 2.461976 4.886580 4.683535 4.342697 2.795866 1.408995 4.921927 6.164742 2.454668 0.000000 1.395714 8.469661 3.741990 3.028524 4.416894 2.868895 5.159552 5.063262 5.241520 2.446431 2.456690 5.170617 6.300639 1.429360 1.415361 0.000000 7.450676 2.481183 5.758275 7.151189 3.876583 4.363047 2.470862 5.046771 4.414458 4.497016 5.308381 1.409082 2.816622 5.511947 6.185515 6.289230 0.000000 8.514800 2.404191 5.890797 7.840719 3.908614 4.898613 2.470220 4.345943 4.687130 4.942058 6.172010 2.814934 1.411094 6.206124 7.222997 7.255232 2.447852 0.000000 8.438106 1.407596 6.092016 7.814149 4.402285 5.149985 2.853285 5.226128 5.050695 5.170345 6.284895 2.440799 2.439814 6.289393 7.232008 7.250795 1.416286 1.410844 0.000000 2.898609 7.767227 1.418078 1.251918 5.067126 3.834343 5.281652 5.425105 6.383426 2.514697 4.323620 5.369012 5.986004 1.486273 3.830915 2.547649 6.126951 6.678765 6.743495 0.000000 6.183219 7.646546 5.544872 6.732471 2.191749 2.700368 3.528452 1.104472 2.780777 3.446481 3.336489 4.728356 4.033780 4.510400 4.406202 4.911647 5.979900 5.443752 6.275969 5.604253 0.000000 7.497297 6.509747 6.073206 7.677242 2.213299 3.485942 2.876958 1.105500 2.723497 4.171021 4.457759 4.256789 2.844255 5.493652 5.699876 6.149002 5.257112 4.186805 5.225638 6.454114 1.785595 0.000000 6.267249 6.489543 4.390272 6.070094 2.217428 2.785159 2.838717 1.104397 3.499860 2.889958 3.978018 4.140680 2.930514 4.110526 4.930351 4.999521 5.160047 4.242764 5.199180 4.858621 1.784479 1.794061 0.000000 7.663514 6.171644 7.159839 8.404223 2.187083 3.523407 2.697165 2.778779 1.104066 4.718413 4.031475 3.454096 3.323523 5.991845 5.439448 6.288956 4.497127 4.398014 4.890757 7.231466 3.198285 2.529122 3.773891 0.000000 6.550866 7.502237 6.895784 7.744692 2.217651 2.881370 3.491395 2.724985 1.106129 4.253640 2.854094 4.183858 4.455706 5.281674 4.196854 5.250154 5.490286 5.703390 6.137332 6.670885 2.532547 2.978707 3.776234 1.785199 0.000000 6.521476 6.288998 6.748780 7.590398 2.219215 2.840406 2.788884 3.501188 1.104939 4.139648 2.927980 2.901040 3.975486 5.182757 4.240252 5.216661 4.111394 4.936279 4.990016 6.531159 3.778281 3.774550 4.386500 1.782489 1.796521 0.000000 4.587312 5.798212 2.274898 3.926885 2.747080 2.174750 2.765182 3.097974 4.255121 1.093578 3.416784 3.280300 3.353833 2.151905 3.889108 3.424376 4.175250 4.233799 4.585290 2.678205 3.660815 4.000117 2.553807 4.889135 4.771689 4.607280 0.000000 4.604615 8.000132 6.058391 6.286359 2.842620 2.185037 4.060976 3.765046 2.553421 3.420579 1.094090 4.267613 5.369531 3.931575 2.156657 3.434461 5.644342 6.525781 6.640298 5.417548 3.471915 4.524729 4.465239 3.633327 2.226789 2.438437 4.338892 0.000000 5.775369 4.638612 5.284424 6.180508 2.747672 2.754068 2.178760 4.254920 3.109794 3.266364 3.332363 1.096422 3.424625 4.167943 4.200355 4.570601 2.163220 3.911179 3.428794 5.180979 4.892292 4.771679 4.599968 3.672680 4.012928 2.570565 3.494983 3.619957 0.000000 7.982982 4.558561 5.553906 7.534900 2.838341 4.061110 2.184327 2.551437 3.756096 4.272713 5.368301 3.428120 1.094145 5.654991 6.518276 6.655392 3.910485 2.155305 3.419513 6.291323 3.630123 2.211577 2.441547 3.453611 4.515694 4.457562 3.634694 5.678043 4.343508 0.000000 2.689620 9.443269 5.842161 5.133969 4.783167 3.451802 5.824797 5.560029 4.954439 3.894166 2.174039 5.786043 7.143414 3.449266 1.098320 2.176124 7.041379 8.203642 8.159438 4.719457 5.159001 6.529947 5.901532 6.055361 4.652039 4.746203 4.987416 2.474926 4.962227 7.499046 0.000000 7.657051 2.748039 6.262811 7.413158 4.741873 5.023032 3.461108 6.024109 5.149928 5.121857 5.786461 2.177686 3.914783 5.947441 6.522199 6.608064 1.098199 3.445507 2.187882 6.510162 6.898954 6.287638 6.156989 5.300088 6.197362 4.647353 4.906393 6.103475 2.488778 5.008658 7.292533 0.000000 9.431676 2.598309 6.484569 8.568741 4.798582 5.843957 3.465650 4.974209 5.570561 5.813458 7.157313 3.908991 2.189989 7.066423 8.209393 8.187987 3.432581 1.094168 2.163869 7.418642 6.074905 4.660617 4.767805 5.158972 6.541343 5.909757 5.003050 7.513140 5.005144 2.497198 9.209600 4.340767 0.000000 0.991354 10.240847 5.267551 3.724878 6.237170 4.703448 7.047283 6.872561 6.823989 4.417230 3.891188 6.926493 8.243324 3.269069 2.488642 1.971301 8.001962 9.175691 9.068722 3.882225 6.550531 7.950325 6.867689 7.916265 6.661100 6.672248 5.370932 4.577581 6.172318 8.608467 2.296589 8.162883 10.129643 0.000000 9.624965 0.989236 7.320669 8.859956 6.254787 6.826502 4.730857 7.190455 6.778161 6.745852 7.832694 3.939425 4.422407 7.663605 8.636708 8.576432 2.542526 3.243503 1.986787 7.948077 8.221549 7.203168 7.143561 6.624531 7.879859 6.505046 6.192847 8.184943 4.654599 5.365095 9.499895 2.387152 3.569488 10.246380 0.000000 4.805092 7.503081 0.994452 2.353750 5.973153 5.112089 5.832328 6.087544 7.460760 3.700723 5.945979 6.013826 6.106052 3.246320 5.694606 4.487348 6.450433 6.536704 6.701586 1.962581 6.469555 6.960688 5.250130 8.121851 7.888520 7.721769 3.233322 7.021745 6.141895 6.317504 6.641829 6.890917 7.039337 5.796090 7.770708 0.000000 C16H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:8,9,12,13,11,17,18,15,10,7,6,19,14,16,20,5,2,1,3,4/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36OOOO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s3s4s14;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5032731 0.2062278 0.1725319 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= 11628 NPrTT= 59808 LenC2= 10325 LenP2D= 33560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.65D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.630883833301 -918.766884595148 -0.136000761847 -918.863445970588 -0.096561375440 -917.991641631191 0.871804339397 -918.951822087877 -0.960180456686 -919.023796185597 -0.071974097720 -919.033731566399 -0.009935380802 -919.034428048499 -0.000696482099 -919.034493235560 -0.000065187061 -919.034519335248 -0.000026099688 -919.034398282346 0.000121052902 -919.034398125474 0.000000156871 -919.034398544090 -0.000000418616 -919.034398938233 -0.000000394143 -919.034399052669 -0.000000114435 -919.034399054983 -0.000000002314 -919.034399055306 -0.000000000324 -919.034399055349 -0.000000000042 -919.034399055380 -0.000000000032 -919.034399055 19 9.145691122537e+02 -5.126235060552e+03 1.802310484736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605106. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.28D+02 9.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.61D+02 2.93D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.19D-01 1.34D-01. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.97D-04 2.19D-03. 76 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 7.29D-08 2.16D-05. 10 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.08D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.57D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.969 13.402 188.628 -21.275 -5.663 149.690 408.226 25.766 360.103 -70.756 -19.174 296.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2959.800S 2018-03-25T13:46:36.000+02:00 -18.80225 -18.79635 -18.79227 -18.75329 -10.02879 -9.98584 -9.96716 -9.93166 -9.93102 -9.92132 -9.92084 -9.91854 -9.91344 -9.91032 -9.91006 -9.90678 -9.90564 -9.90278 -9.89083 -9.88904 -1.00239 -0.98406 -0.96928 -0.92097 -0.79801 -0.77882 -0.74170 -0.70679 -0.68047 -0.67607 -0.65907 -0.62537 -0.60317 -0.57819 -0.57288 -0.55073 -0.53844 -0.50764 -0.49842 -0.49329 -0.45856 -0.44264 -0.42990 -0.41944 -0.40933 -0.40086 -0.40022 -0.39344 -0.39121 -0.37803 -0.37286 -0.36847 -0.35846 -0.35446 -0.35340 -0.33963 -0.33541 -0.33112 -0.32681 -0.31171 -0.30884 -0.30479 -0.30122 -0.28821 -0.28405 -0.28014 -0.26284 -0.24094 -0.22841 -0.21728 -0.20780 -0.19149 -0.08395 -0.04085 -0.03945 -0.02613 0.00401 0.02519 0.03187 0.04916 0.07356 0.08671 0.09223 0.09583 0.10151 0.11062 0.12090 0.13121 0.13197 0.13962 0.14461 0.15114 0.15364 0.15626 0.16236 0.16758 0.17405 0.18306 0.18715 0.19022 0.19572 0.20576 0.21692 0.22054 0.23058 0.23919 0.24567 0.25589 0.26017 0.27273 0.27546 0.27955 0.28415 0.29744 0.29903 0.30627 0.31192 0.32223 0.33116 0.33941 0.34706 0.35134 0.35333 0.35805 0.36201 0.37045 0.37520 0.37555 0.39304 0.39587 0.40493 0.40583 0.41048 0.41317 0.41884 0.42718 0.42856 0.43146 0.44283 0.45604 0.46263 0.46490 0.47552 0.49344 0.49832 0.50790 0.51620 0.51846 0.52403 0.54642 0.56597 0.57062 0.58528 0.59621 0.61362 0.62950 0.63310 0.64164 0.65170 0.66054 0.67781 0.69345 0.70065 0.70447 0.71382 0.71989 0.72955 0.76252 0.78780 0.79563 0.81002 0.81423 0.82422 0.83502 0.85286 0.87050 0.89142 0.90852 0.91845 0.93385 0.94951 0.95979 0.97135 0.99193 1.00725 1.00934 1.05802 1.06018 1.06519 1.08169 1.09207 1.10906 1.11857 1.13466 1.13825 1.14543 1.15457 1.16530 1.18680 1.19794 1.22028 1.27998 1.33904 1.35023 1.45040 1.46691 1.49978 1.51082 1.60055 1.72479 1.73546 1.74415 22.26443 22.35828 22.50564 22.54346 22.57110 22.57988 22.58994 22.60518 22.63273 22.66712 22.68697 22.70774 22.72587 22.74883 22.78444 22.79049 41.46947 41.51541 41.51962 41.55845 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O 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 H H H H -0.379469 -0.434442 -0.454378 -0.219189 0.018446 0.509490 0.465027 -0.753906 -0.753483 -0.466350 -0.413860 -0.363333 -0.399182 0.149352 -0.410809 0.141896 -0.403623 -0.372482 0.280977 0.087701 0.231848 0.211487 0.236916 0.239391 0.207232 0.227496 0.301769 0.251841 0.243056 0.245577 0.218010 0.218237 0.248068 0.356089 0.352987 0.381616 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 O O C C C C C C C C C C C C C C C C -0.023380 -0.081454 -0.072762 -0.219189 0.018446 0.509490 0.465027 -0.073654 -0.079365 -0.164582 -0.162019 -0.120277 -0.153606 0.149352 -0.192800 0.141896 -0.185386 -0.124414 0.280977 0.087701 0.00000 -3.32505626e-01 1.29875186e+00 -7.47036516e-01 2.26968595e+02 1.34015443e+01 1.88627860e+02 -2.12753305e+01 -5.66264186e+00 1.49690134e+02 -10.5449 -0.0005 0.0004 0.0006 1.1478 4.1272 21.2504 27.6828 31.6461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2221 27.5627 31.4228 44.6933 96.7136 120.8211 127.0068 174.8167 210.0984 233.2232 259.0472 263.3385 280.3017 301.0568 312.6300 324.6893 352.0625 357.5258 371.7630 384.4465 396.8013 401.3996 409.5320 425.3203 454.3290 480.5402 505.8969 546.7492 553.4511 565.4155 605.1294 616.2756 635.3178 637.4961 707.6690 723.8532 735.3673 757.2984 768.5873 809.0022 811.0361 813.0894 834.2235 864.7393 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