Gaussian 09 GINC-KIMIK2069 CBGUSER 000197490 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1140999999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,17,12,9,7,8,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:31OOOOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s2s8;s1s9;s2;s12;s12;s13;s14;s6s15s16;s7;s8;s9;s10;s11;s11;s3;s4;s5;s13;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26530.inp" -scrdir="/scratch/" chk=000197490.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 000197490 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 10 11 10 12 7 24 8 25 9 26 17 31 8 9 18 10 19 11 20 21 22 23 13 14 15 27 16 28 17 29 17 30 1.4428 1.4361 1.4306 1.3995 1.4342 0.9855 1.4346 0.9848 1.4327 0.9866 1.3764 0.9876 1.5419 1.5458 1.1151 1.5475 1.1156 1.5375 1.1141 1.1051 1.1047 1.1076 1.4011 1.4033 1.3963 1.0881 1.3902 1.0942 1.4026 1.0858 1.4079 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 8 9 17 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 2 2 8 1 1 1 9 9 22 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 6 6 15 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 24 25 26 31 8 9 18 9 18 18 7 10 19 10 19 19 7 11 20 11 20 20 2 8 21 8 21 21 9 22 23 22 23 23 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 114.505 117.7178 109.7078 109.8555 109.4352 112.0182 109.3393 103.7023 108.9065 111.8495 110.7932 111.9614 103.8814 108.4802 109.9386 112.0911 111.5273 110.6656 109.1331 103.8116 109.4632 111.3589 110.2626 112.5759 104.0938 111.2812 110.2244 103.1683 112.1024 115.2331 110.3255 110.5291 102.4928 111.684 111.8841 109.566 113.9528 123.207 122.7335 118.6591 120.168 121.1687 118.733 120.0815 121.1749 118.6447 120.2811 121.0742 118.6823 121.7276 119.5878 122.6079 114.8503 122.5418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 12 12 12 10 10 24 24 24 25 25 25 26 26 26 31 31 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 4 4 4 7 7 7 19 19 19 5 5 5 7 7 7 20 20 20 2 2 14 14 2 2 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 11 11 11 10 10 10 12 12 7 7 7 8 8 8 9 9 9 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 8 21 9 22 23 1 8 21 13 14 8 9 18 7 10 19 7 11 20 15 16 4 10 19 4 10 19 4 10 19 5 11 20 5 11 20 5 11 20 1 2 21 1 2 21 1 2 21 1 22 23 1 22 23 1 22 23 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 6 16 6 16 6 15 6 15 -168.9771 -58.4982 70.63 60.9505 -63.0671 -179.7622 -74.86 168.8409 44.2611 -144.3155 39.3523 -62.688 177.8694 58.5027 -171.0408 69.5494 -51.5862 63.0468 -178.1194 -57.7099 -0.8047 179.1906 82.4296 -160.6541 -35.936 -163.2901 -46.3739 78.3442 -37.61 79.3063 -155.9756 -79.492 166.4917 40.7746 162.7973 48.781 -76.9361 37.7616 -76.2547 158.0282 164.0451 -84.8843 37.6256 49.9252 160.9958 -76.4944 -75.2685 35.8021 158.312 -172.0285 -48.6797 74.5569 -54.7346 68.6142 -168.1492 69.6897 -166.9615 -43.7249 -176.4901 2.78 -0.1383 179.1318 176.7219 -2.1062 0.7071 -178.1209 -0.4959 179.5458 -179.7584 0.2834 -0.6135 179.9483 178.2012 -1.237 -179.4216 0.5834 0.5363 -179.4587 179.9887 -0.0159 -0.5607 179.4346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7481 LenP2D= 24687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.95D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00366 0.00545 0.00858 0.00970 0.01247 0.01254 0.01607 0.02003 0.02014 0.02035 0.02035 0.02084 0.02089 0.02106 0.02111 0.02130 0.02158 0.02837 0.03253 0.04717 0.05014 0.05150 0.05248 0.05546 0.06054 0.06277 0.06381 0.06726 0.06995 0.07059 0.09249 0.10036 0.11130 0.11554 0.12314 0.15472 0.15706 0.15982 0.15997 0.16003 0.16004 0.16017 0.16238 0.16528 0.17487 0.18139 0.19669 0.20610 0.22020 0.22952 0.24062 0.24952 0.25082 0.26674 0.27283 0.27543 0.28407 0.29906 0.32046 0.32130 0.32364 0.32844 0.33059 0.33197 0.34415 0.34912 0.35012 0.35269 0.36937 0.38491 0.40215 0.40583 0.41305 0.41664 0.41964 0.42467 0.44963 0.45113 0.45686 0.46992 0.48494 0.49294 0.49958 0.50322 0.50503 0.50614 RFO step: Lambda=-1.43043216D-08. 1 2 0.00035313 0.00000010 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.78397 2.79748 2.71606 2.69152 2.76924 1.87346 2.77196 1.87231 2.76259 1.87502 2.66116 1.86891 2.89528 2.90087 2.10293 2.90973 2.09679 2.90941 2.09808 2.10868 2.09893 2.07788 2.66517 2.67352 2.66535 2.06752 2.66397 2.06562 2.67675 2.07390 2.66976 2.06683 1.93717 2.06685 1.88236 1.88815 1.87182 1.93496 1.95053 1.86115 1.91887 1.93311 1.89414 1.90570 1.84864 1.95468 1.94011 1.91468 1.92816 1.87812 1.93854 1.86624 1.93706 1.91386 1.88926 1.91903 1.90280 1.91588 1.91156 1.85260 1.93156 1.94832 1.92781 1.93470 1.84113 1.91319 1.93855 1.90758 2.01715 2.15916 2.10663 2.09099 2.08238 2.10982 2.08375 2.10090 2.09759 2.08952 2.08909 2.10456 2.09705 2.11051 2.07549 2.14613 2.03882 2.09821 -3.10009 -1.07758 1.06731 1.06761 -1.05651 -3.11940 -1.36894 2.85153 0.73461 -2.78503 0.38028 -0.94465 -3.05943 1.15988 -3.11590 1.08059 -1.02098 0.91810 3.00564 -1.18457 -0.00960 3.12480 1.12875 -3.04167 -0.97397 -3.08193 -0.96916 1.09854 -0.99015 1.12262 -3.09287 -1.14589 3.07840 0.98483 3.01145 0.95256 -1.14102 0.92661 -1.13228 3.05733 3.06815 -1.16101 0.94512 1.02064 3.07467 -1.10239 -1.07778 0.97625 3.08237 -3.09417 -0.95740 1.15240 -0.99080 1.14597 -3.02742 1.08450 -3.06191 -0.95212 -3.13137 0.00909 -0.01272 3.12774 3.13911 0.04406 0.02240 -3.07265 -0.00515 3.14155 3.13759 0.00111 -0.01420 -3.13780 3.08094 -0.04267 -3.13580 0.01323 0.00064 -3.13352 -3.13808 -0.00347 -0.01412 3.12049 0.00004 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00006 0.00000 0.00010 0.00003 -0.00002 0.00006 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00017 0.00001 0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00005 0.00003 0.00001 -0.00007 0.00008 -0.00001 0.00000 0.00007 -0.00007 -0.00001 0.00002 0.00005 -0.00003 0.00003 0.00008 -0.00009 -0.00004 0.00000 -0.00004 0.00000 0.00008 0.00001 -0.00004 -0.00010 -0.00002 0.00005 0.00007 -0.00003 0.00004 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00008 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00047 -0.00040 -0.00048 0.00029 0.00029 0.00023 0.00009 0.00010 0.00009 -0.00031 -0.00040 -0.00020 -0.00019 -0.00027 0.00013 0.00022 0.00015 0.00029 0.00040 0.00035 -0.00003 0.00000 0.00023 0.00019 0.00016 0.00019 0.00014 0.00011 0.00024 0.00020 0.00017 -0.00010 -0.00015 -0.00009 -0.00008 -0.00013 -0.00008 -0.00005 -0.00010 -0.00004 0.00012 0.00014 0.00018 0.00018 0.00020 0.00024 0.00021 0.00024 0.00027 -0.00016 -0.00022 -0.00015 -0.00007 -0.00013 -0.00006 -0.00016 -0.00021 -0.00014 -0.00009 -0.00009 0.00000 -0.00001 0.00009 0.00014 0.00001 0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00006 0.00005 0.00002 0.00006 0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00005 0.00005 -0.00007 -0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00008 0.00003 0.00006 0.00003 -0.00002 0.00000 0.00001 0.00007 -0.00005 0.00000 -0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00001 -0.00003 0.00005 -0.00007 -0.00001 -0.00006 0.00007 0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00014 -0.00016 0.00008 0.00009 0.00010 0.00009 0.00018 0.00015 -0.00038 -0.00029 -0.00028 -0.00035 -0.00036 -0.00003 -0.00008 -0.00007 0.00024 0.00026 0.00024 0.00000 -0.00006 -0.00001 0.00005 0.00003 0.00002 0.00008 0.00006 0.00003 0.00009 0.00007 -0.00013 -0.00015 -0.00012 -0.00014 -0.00016 -0.00014 -0.00012 -0.00013 -0.00011 0.00006 0.00005 0.00010 0.00003 0.00002 0.00007 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-0.00001 0.00000 0.00001 -0.00052 -0.00054 -0.00064 0.00037 0.00038 0.00033 0.00018 0.00028 0.00024 -0.00070 -0.00068 -0.00048 -0.00054 -0.00063 0.00009 0.00014 0.00009 0.00053 0.00066 0.00059 -0.00003 -0.00007 0.00022 0.00024 0.00019 0.00021 0.00022 0.00017 0.00027 0.00029 0.00024 -0.00023 -0.00029 -0.00022 -0.00022 -0.00029 -0.00021 -0.00017 -0.00023 -0.00015 0.00018 0.00019 0.00028 0.00021 0.00022 0.00031 0.00026 0.00027 0.00037 -0.00004 -0.00013 -0.00004 0.00002 -0.00007 0.00002 -0.00006 -0.00015 -0.00006 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00005 0.00001 0.00007 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00005 -0.00001 -0.00004 0.00000 -0.00003 2.78408 2.79759 2.71599 2.69150 2.76924 1.87345 2.77191 1.87230 2.76255 1.87501 2.66122 1.86892 2.89539 2.90091 2.10291 2.90973 2.09678 2.90939 2.09809 2.10868 2.09892 2.07788 2.66518 2.67351 2.66536 2.06752 2.66399 2.06562 2.67674 2.07389 2.66976 2.06683 1.93699 2.06686 1.88246 1.88823 1.87189 1.93496 1.95051 1.86111 1.91891 1.93319 1.89401 1.90578 1.84862 1.95473 1.94016 1.91463 1.92814 1.87811 1.93854 1.86623 1.93711 1.91397 1.88917 1.91895 1.90285 1.91577 1.91155 1.85261 1.93163 1.94830 1.92769 1.93464 1.84120 1.91329 1.93854 1.90761 2.01712 2.15920 2.10662 2.09101 2.08238 2.10980 2.08375 2.10096 2.09753 2.08951 2.08908 2.10458 2.09704 2.11049 2.07551 2.14613 2.03882 2.09822 -3.10061 -1.07812 1.06667 1.06798 -1.05613 -3.11908 -1.36876 2.85180 0.73485 -2.78572 0.37960 -0.94513 -3.05997 1.15925 -3.11581 1.08072 -1.02089 0.91863 3.00630 -1.18398 -0.00963 3.12473 1.12897 -3.04143 -0.97378 -3.08172 -0.96894 1.09871 -0.98987 1.12291 -3.09263 -1.14612 3.07811 0.98461 3.01123 0.95227 -1.14123 0.92644 -1.13251 3.05717 3.06833 -1.16082 0.94540 1.02085 3.07489 -1.10208 -1.07752 0.97652 3.08274 -3.09421 -0.95753 1.15236 -0.99078 1.14590 -3.02740 1.08444 -3.06207 -0.95217 -3.13139 0.00907 -0.01275 3.12771 3.13911 0.04412 0.02241 -3.07258 -0.00513 3.14153 3.13761 0.00109 -0.01418 -3.13779 3.08091 -0.04270 -3.13582 0.01325 0.00066 -3.13347 -3.13809 -0.00352 -0.01411 3.12046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.001298 0.000353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.928538e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 10 11 10 12 7 24 8 25 9 26 17 31 8 9 18 10 19 11 20 21 22 23 13 14 15 27 16 28 17 29 17 30 1.4732 1.4804 1.4373 1.4243 1.4654 0.9914 1.4669 0.9908 1.4619 0.9922 1.4082 0.989 1.5321 1.5351 1.1128 1.5398 1.1096 1.5396 1.1103 1.1159 1.1107 1.0996 1.4103 1.4148 1.4104 1.0941 1.4097 1.0931 1.4165 1.0975 1.4128 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 8 9 17 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 2 2 8 1 1 1 9 9 22 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 6 6 15 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 24 25 26 31 8 9 18 9 18 18 7 10 19 10 19 19 7 11 20 11 20 20 2 8 21 8 21 21 9 22 23 22 23 23 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 110.9914 118.4218 107.8511 108.1829 107.2476 110.8653 111.7572 106.6361 109.9433 110.759 108.5262 109.1888 105.9193 111.9951 111.1602 109.7029 110.4756 107.6084 111.07 106.9276 110.9852 109.656 108.2465 109.9521 109.0222 109.7719 109.5244 106.146 110.6703 111.6303 110.4554 110.8501 105.4889 109.6178 111.071 109.296 115.5742 123.7105 120.7012 119.805 119.3114 120.8836 119.3899 120.3729 120.1832 119.7205 119.6962 120.5827 120.152 120.9231 118.9171 122.9643 116.8159 120.2185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 11 10 10 10 12 12 12 10 10 24 24 24 25 25 25 26 26 26 31 31 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 4 4 4 7 7 7 19 19 19 5 5 5 7 7 7 20 20 20 2 2 14 14 2 2 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 11 11 11 10 10 10 12 12 7 7 7 8 8 8 9 9 9 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 8 21 9 22 23 1 8 21 13 14 8 9 18 7 10 19 7 11 20 15 16 4 10 19 4 10 19 4 10 19 5 11 20 5 11 20 5 11 20 1 2 21 1 2 21 1 2 21 1 22 23 1 22 23 1 22 23 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 6 16 6 16 6 15 6 -177.622 -61.7407 61.1524 61.1693 -60.5334 -178.7285 -78.4346 163.3804 42.0898 -159.5703 21.7884 -54.1244 -175.2923 66.4561 -178.5281 61.913 -58.4977 52.6032 172.2106 -67.871 -0.5498 179.038 64.6724 -174.2751 -55.8044 -176.5814 -55.5288 62.9418 -56.7313 64.3212 -177.2081 -65.6547 176.3796 56.4265 172.5434 54.5776 -65.3755 53.0909 -64.8749 175.172 175.792 -66.5208 54.1512 58.4784 176.1656 -63.1624 -61.7523 55.9349 176.6069 -177.2829 -54.8551 66.0274 -56.7687 65.6591 -173.4584 62.1374 -175.4348 -54.5523 -179.4143 0.5207 -0.7288 179.2062 179.8578 2.5246 1.2832 -176.05 -0.2952 179.9974 179.7709 0.0634 -0.8138 -179.7829 176.5246 -2.4446 -179.668 0.7577 0.0368 -179.5374 -179.7986 -0.1989 -0.8089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1140999999999 AuxInfo=1/0/N:15,16,13,14,11,17,12,9,7,8,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:31OOOOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s2s8;s1s9;s2;s12;s12;s13;s14;s6s15s16;s7;s8;s9;s10;s11;s11;s3;s4;s5;s13;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265713 0.000000 4.088172 4.677085 0.000000 3.681930 2.978893 2.974786 0.000000 3.621645 5.424028 2.938080 4.704647 0.000000 6.489336 5.511257 10.097073 8.075152 10.002392 0.000000 2.898878 3.709920 1.434239 2.344619 2.427718 8.925759 0.000000 2.469220 2.334479 2.428865 1.434641 3.779624 7.741093 1.541948 0.000000 2.441285 4.091904 2.344526 3.726195 1.432696 8.914086 1.545781 2.557575 0.000000 1.442812 1.430566 3.781981 2.420795 4.143049 6.367121 2.562612 1.547463 2.925992 0.000000 1.436062 3.590089 3.721848 4.113738 2.338396 7.704625 2.546437 2.928840 1.537455 2.421316 0.000000 2.916534 1.399482 6.020198 4.158283 6.404718 4.114851 4.943504 3.659580 5.151062 2.422281 4.300651 0.000000 4.276543 2.348145 6.947956 4.748432 7.680476 3.688330 5.991301 4.560439 6.394438 3.579645 5.661974 1.401109 0.000000 2.866825 2.465511 6.643363 5.107042 6.400182 3.624337 5.433045 4.428928 5.293689 2.951412 4.107160 1.403261 2.461410 0.000000 5.282623 3.637151 8.289544 6.072015 8.795155 2.437689 7.267727 5.890275 7.556805 4.767220 6.649349 2.406065 1.396263 2.829898 0.000000 4.217056 3.709702 8.029503 6.348651 7.694593 2.346408 6.807233 5.782419 6.644500 4.307947 5.380078 2.403660 2.829541 1.390239 2.464541 0.000000 5.232706 4.135804 8.738335 6.735766 8.777435 1.376411 7.591840 6.376469 7.639035 5.030787 6.507084 2.740608 2.407135 2.407068 1.402561 1.407946 0.000000 3.476872 4.266258 2.082515 2.435900 2.569990 9.212731 1.115081 2.200402 2.218578 2.989511 2.963162 5.379011 6.398288 5.807858 7.624403 7.126861 7.914306 0.000000 2.873794 2.410595 2.553616 2.096252 4.315122 7.909094 2.210100 1.115582 2.986220 2.204007 3.497458 3.806689 4.572738 4.706453 5.939653 6.038901 6.534994 3.106284 0.000000 2.825096 4.334476 2.446889 4.247158 2.087445 9.221148 2.196224 2.956650 1.114069 3.450328 2.218120 5.440133 6.638489 5.635230 7.817462 6.980810 7.941172 3.111673 2.966420 0.000000 2.098902 2.111276 4.362952 2.610258 4.436198 6.197791 3.020858 2.252548 3.472161 1.105113 2.782576 2.646284 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85936 0.94335 0.89284 1.14576 1.14619 1.15078 0.35689 0.29109 0.32822 1.13227 0.85940 0.93947 0.90336 0.97914 1.18057 1.29968 0.15858 0.36807 0.46333 1.13229 0.85953 0.94028 0.91154 1.18158 1.09858 1.18296 0.41594 0.31202 0.41296 1.13229 0.85952 0.94034 0.91555 1.18694 1.19158 1.08331 0.40188 0.39140 0.34168 1.13229 0.85953 0.94087 0.91108 0.97594 1.13666 1.34899 0.20551 0.40304 0.52656 1.13226 0.85948 0.94609 0.89035 0.99832 1.17689 1.29818 0.22417 0.39565 0.50774 1.17441 0.81401 0.74268 0.56055 0.79392 0.83763 0.93097 0.09564 0.04081 0.17541 1.17441 0.81395 0.74440 0.57489 0.90329 0.88166 0.77869 0.13060 0.20186 -0.00429 1.17441 0.81406 0.74665 0.54104 0.79618 0.84063 0.92445 0.02657 0.09317 0.14363 1.17454 0.81393 0.76393 0.54644 0.82921 0.80713 0.85728 0.04010 0.04619 0.16491 1.17437 0.81411 0.74832 0.60967 0.76722 0.85518 0.98328 0.06412 0.10561 0.22971 1.17438 0.81401 0.77227 0.29326 0.77029 0.93607 0.85604 -0.04718 -0.06210 0.16736 1.17434 0.81408 0.75140 0.53012 0.91537 0.92682 0.79367 0.05301 0.18144 0.23165 1.17433 0.81407 0.75240 0.52620 0.94546 0.91061 0.78752 0.02518 0.12349 0.22964 1.17429 0.81417 0.74522 0.51443 0.92882 0.90063 0.82542 0.13978 0.07704 0.26062 1.17432 0.81409 0.74869 0.54415 0.91697 0.92359 0.80134 0.04490 0.15751 0.23124 1.17442 0.81405 0.77790 0.29279 0.77832 0.93763 0.83464 -0.01570 -0.05646 0.16691 0.50769 0.23437 0.50531 0.22415 0.51056 0.24498 0.51380 0.24535 0.51353 0.27305 0.51298 0.24824 0.48507 0.15332 0.48631 0.15529 0.48496 0.15539 0.51529 0.23450 0.50649 0.19524 0.51802 0.25374 0.51288 0.23002 0.48554 0.16306 0.7211 2.5493 1.8976 3.2587 -88.7958 -95.1345 -101.8358 4.8041 3.7193 4.8795 6.4596 0.1209 -6.5804 4.8041 3.7193 4.8795 75.5071 36.1855 -25.3465 17.6440 81.2342 28.6242 1.4979 2.3025 4.4194 7.1815 -4952.1587 -816.3252 -379.3371 234.1334 -4.3050 -141.1391 -126.3213 -125.1735 -161.8338 -1171.4064 -1047.5801 -191.9200 14.5915 -71.9393 -4.9039 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 0 228.1140999999999 AuxInfo=1/0/N:15,16,13,14,11,17,12,9,7,8,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:31OOOOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s2s8;s1s9;s2;s12;s12;s13;s14;s6s15s16;s7;s8;s9;s10;s11;s11;s3;s4;s5;s13;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369897 0.000000 4.218168 4.856540 0.000000 3.771999 2.907558 2.887611 0.000000 3.730736 5.582763 2.899048 4.858465 0.000000 6.777805 5.643302 10.280232 8.082280 10.235745 0.000000 2.904802 3.740632 1.465421 2.394138 2.471268 8.957419 0.000000 2.464938 2.380647 2.481796 1.466856 3.816837 7.871549 1.532117 0.000000 2.480898 4.208085 2.406649 3.773031 1.461900 9.136714 1.535074 2.524094 0.000000 1.473215 1.437278 3.822446 2.492860 4.219359 6.494857 2.511763 1.539761 2.922685 0.000000 1.480362 3.690533 3.774943 4.227277 2.412088 7.931068 2.513318 2.913067 1.539596 2.433998 0.000000 3.089526 1.424290 6.172794 4.098576 6.576266 4.220551 4.946631 3.711578 5.287366 2.458260 4.434881 0.000000 4.430600 2.398324 7.167186 4.776112 7.887325 3.754537 6.070714 4.693153 6.556366 3.689611 5.810497 1.410349 0.000000 3.108488 2.503365 6.738727 5.000230 6.552305 3.704826 5.362568 4.429882 5.433284 2.931359 4.255145 1.414765 2.455219 0.000000 5.469741 3.704784 8.488291 6.085653 9.000917 2.481980 7.321965 6.014913 7.727546 4.875315 6.812214 2.440473 1.410441 2.833785 0.000000 4.466528 3.770396 8.126358 6.257194 7.855975 2.402929 6.742927 5.808188 6.799473 4.326351 5.544789 2.438515 2.826825 1.409710 2.452896 0.000000 5.482212 4.235559 8.907057 6.720082 8.984040 1.408228 7.607092 6.480673 7.829297 5.127125 6.697695 2.813713 2.444728 2.446214 1.416475 1.412774 0.000000 3.321539 4.077283 2.120918 2.589456 2.670377 8.864276 1.112820 2.160838 2.172043 2.769892 2.786201 5.094930 6.237253 5.357168 7.392029 6.661078 7.570128 0.000000 2.699524 2.562210 2.722360 2.134916 4.182879 8.195419 2.183549 1.109575 2.802934 2.153064 3.309328 3.978131 4.835102 4.832980 6.208803 6.205303 6.789455 3.091150 0.000000 2.755559 4.386562 2.597328 4.115599 2.128933 9.499436 2.157865 2.790996 1.110255 3.341288 2.183940 5.555773 6.743557 5.837106 7.966075 7.215074 8.168630 3.079047 2.611986 0.000000 2.124697 2.107885 4.194805 2.743294 4.376533 6.263113 2.809763 2.209685 3.332246 1.115866 2.694663 2.648302 3.881489 2.799288 4.893191 4.082075 4.968987 2.604919 3.100622 4.025256 0.000000 2.143732 4.040246 4.134578 4.403030 2.613995 7.792655 2.799473 3.332125 2.179974 2.709454 1.110704 4.590675 5.984592 4.211361 6.877442 5.403222 6.628149 2.611687 4.003787 3.100142 2.490564 0.000000 2.066377 4.434465 4.583748 5.267042 2.723042 8.258514 3.478303 3.890122 2.190132 3.350664 1.099569 5.045539 6.417326 4.700843 7.327715 5.884635 7.098521 3.813198 4.090565 2.500684 3.666547 1.802739 0.000000 4.748145 4.932126 0.991391 2.474400 3.810274 10.337629 2.005246 2.608488 3.270960 4.057883 4.497795 6.247625 7.104341 6.945815 8.438095 8.300606 8.964421 2.411207 2.913832 3.489794 4.357451 4.763079 5.397520 0.000000 4.041573 2.568397 3.772233 0.990784 5.709694 7.572589 3.263937 2.010062 4.511171 2.682197 4.786197 3.672996 4.098640 4.776105 5.423506 5.946067 6.217418 3.510532 2.382497 4.741412 3.018148 5.013914 5.781243 3.338320 0.000000 4.451515 6.071300 2.465737 4.900989 0.992220 10.985246 2.574448 4.033382 1.995449 4.746947 3.269903 7.179357 8.427268 7.296214 9.610106 8.633490 9.698114 2.827296 4.336239 2.422999 4.942820 3.494474 3.647053 3.364872 5.805025 0.000000 4.860145 2.582091 7.049874 4.540367 8.147023 4.658895 6.129366 4.647376 6.763952 3.972409 6.244377 2.167236 1.094083 3.439554 2.184155 3.920767 3.443357 6.391032 4.649789 6.851171 4.312891 6.515285 6.911154 6.882377 3.712191 8.579401 0.000000 2.462088 2.768896 6.288975 4.984628 5.708398 4.576508 4.855688 4.194734 4.707481 2.659411 3.384159 2.181795 3.444493 1.093079 3.925713 2.175214 3.436938 4.818376 4.662840 5.187498 2.463376 3.271900 3.751848 6.623946 4.971949 6.520622 4.338702 0.000000 6.484414 4.572009 9.308082 6.781304 10.002360 2.751284 8.217119 6.846362 8.699739 5.825763 7.852041 3.433596 2.174265 3.931224 1.097459 3.450177 2.189210 8.306052 6.978382 8.893754 5.872995 7.940644 8.379397 9.185208 6.021702 10.572616 2.515752 5.022980 0.000000 4.953502 4.678480 8.738259 7.071371 8.135441 2.594306 7.307134 6.541006 7.216604 5.015937 5.840605 3.438143 3.920305 2.183612 3.435751 1.093721 2.164828 7.148543 6.989667 7.692626 4.665460 5.584687 6.051455 8.981885 6.856909 8.977490 5.014303 2.521652 4.343413 0.000000 7.458151 6.085786 10.812702 8.469587 10.969982 0.988986 9.546158 8.367038 9.813637 7.074138 8.681126 4.695231 3.943721 4.429209 2.544986 3.243963 1.988288 9.485851 8.637052 10.131138 6.896464 8.589071 9.047732 10.805483 7.866670 11.680184 4.681915 5.383471 2.392893 3.565912 0.000000 1.2055253 0.1988540 0.1765871 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7449 LenP2D= 24520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.32D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -877.505932020985 -877.557920480160 -0.051988459175 -877.773668917401 -0.215748437241 -877.785524426640 -0.011855509239 -877.789620804583 -0.004096377942 -877.790849388958 -0.001228584375 -877.790883054051 -0.000033665093 -877.790886022422 -0.000002968372 -877.790812950749 0.000073071673 -877.790813319101 -0.000000368351 -877.790813269120 0.000000049981 -877.790813366182 -0.000000097062 -877.790813366937 -0.000000000755 -877.790813367181 -0.000000000244 -877.790813367210 -0.000000000029 -877.790813367 15 8.745945994080e+02 -4.552303302085e+03 1.552572568224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83683737e-01 1.00296158e+00 7.46556472e-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 8 8 8 8 8 8 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 0.010292016 0.000349677 -0.009585683 -0.005747288 0.011088367 0.008430781 -0.021934090 0.013627811 -0.005813533 -0.005404558 0.014891190 0.022292121 -0.019040506 -0.017427490 0.000294159 0.026244297 -0.006020953 0.001464492 0.015294213 -0.000355327 -0.013851150 -0.001670268 -0.017562081 0.004761726 0.004453365 -0.004416205 0.008317572 -0.003716190 0.013877522 -0.021350757 -0.002213359 -0.004911448 -0.012305263 -0.000853724 0.008046663 0.001254161 0.001168679 0.000557323 -0.000682650 -0.008369007 -0.007902985 -0.002450076 0.000590767 0.000593778 0.000006591 0.004194667 0.001116614 0.001983263 -0.002437427 -0.005662717 -0.001868330 0.008813135 -0.004098273 -0.003977446 0.001585515 -0.010653847 -0.002545208 0.007405526 0.003601970 0.005125553 -0.002775704 0.000050902 0.006427966 -0.005708839 -0.001969119 0.002696310 -0.007491213 -0.001513412 0.004577339 -0.000923474 0.002524592 0.002991333 0.003537971 0.002771292 0.000838208 -0.002424120 0.001708046 0.000042117 -0.002580603 0.002757259 0.000586824 0.001149838 0.002395960 0.000210976 0.005974047 0.004420846 0.002385898 0.001935190 -0.002061222 -0.000427713 0.000651146 0.000175263 0.000170420 0.026244297 0.007956089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.810135736615 -877.810155031844 -0.000019295229 -877.810154926250 0.000000105594 -877.810155151539 -0.000000225289 -877.810155165235 -0.000000013696 -877.810155169200 -0.000000003965 -877.810155169293 -0.000000000093 -877.810155169271 0.000000000022 -877.810155169 8 8.738432333284e+02 -4.519963004046e+03 1.536571014989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 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 -18.808289 -18.796194 -18.785381 -18.783006 -18.773318 -18.764796 -10.018800 -9.972551 -9.970406 -9.969445 -9.965689 -9.962206 -9.957326 -9.920337 -9.918085 -9.915050 -9.912594 -1.002859 -0.973373 -0.958903 -0.946992 -0.938941 -0.926387 -0.785073 -0.730342 -0.709787 -0.690735 -0.670393 -0.609389 -0.593733 -0.570612 -0.550596 -0.538020 -0.507462 -0.501692 -0.490072 -0.475461 -0.461137 -0.448675 -0.428302 -0.420104 -0.414994 -0.400446 -0.393278 -0.389387 -0.378607 -0.370108 -0.363930 -0.354913 -0.339982 -0.331333 -0.324947 -0.311015 -0.304644 -0.298038 -0.292611 -0.284624 -0.266422 -0.250767 -0.238995 -0.237508 -0.227449 -0.224112 -0.190787 -0.049260 -0.028180 0.002135 0.022911 0.033570 0.061027 0.063026 0.077099 0.083679 0.088233 0.098909 0.108263 0.113131 0.123404 0.127215 0.134217 0.139690 0.141635 0.147686 0.154600 0.158796 0.170078 0.179981 0.182218 0.189219 0.201962 0.214214 0.219483 0.242544 0.254405 0.260837 0.266662 0.268751 0.285701 0.304107 0.306691 0.313458 0.324023 0.331281 0.337308 0.338712 0.351105 0.358737 0.363387 0.372698 0.383196 0.385949 0.393106 0.398479 0.399419 0.405511 0.414054 0.419157 0.428962 0.438508 0.452343 0.468008 0.477871 0.482506 0.492135 0.504403 0.519151 0.534365 0.586301 0.612514 0.627220 0.636158 0.637831 0.645105 0.666192 0.682104 0.699166 0.702433 0.722576 0.726804 0.765796 0.779943 0.810604 0.828379 0.836609 0.858245 0.866911 0.872146 0.890614 0.899137 0.906173 0.923080 0.926577 0.940281 0.956640 0.964600 0.977564 1.005561 1.016211 1.033035 1.042306 1.070347 1.089484 1.101722 1.114853 1.144553 1.162901 1.177449 1.187529 1.204084 1.247658 1.273368 1.317361 1.354052 1.441431 1.466340 1.662224 1.682523 1.711549 1.750182 1.761294 1.834522 22.261662 22.404098 22.504009 22.517411 22.560633 22.565774 22.610952 22.622728 22.638943 22.684043 22.762343 41.461878 41.504133 41.517667 41.528445 41.535837 41.577752 29.115732 29.117024 29.117211 29.118228 29.118278 29.118341 15.959609 15.957459 15.956944 15.956978 15.957653 15.958499 15.957757 15.955206 15.954819 15.954681 15.954707 2.395408 2.580440 2.426665 2.522486 2.612921 2.662157 1.599756 1.825982 1.772588 1.620496 1.863219 1.820155 1.723941 1.580395 1.748152 1.279774 1.588327 1.571630 1.638408 1.370350 1.602487 1.636266 1.664987 1.500032 1.479718 1.479586 1.680109 1.265209 1.535736 1.545829 1.321424 1.581196 1.745163 1.740866 2.109972 2.207350 2.144555 1.956594 2.115166 2.136301 2.004960 2.278293 1.693222 1.682245 2.214828 2.306145 1.861002 1.377208 1.767273 1.965321 1.720213 1.742904 2.007564 1.780086 1.627130 1.536410 1.780636 1.836534 1.819283 1.921720 1.511815 1.649325 1.719087 1.646670 1.923578 1.422322 1.881487 1.877167 1.832659 1.751965 1.736075 2.126235 1.976160 1.432960 2.013999 1.832028 1.955417 1.910981 1.688688 1.628987 1.497421 1.474786 1.351285 1.590436 1.363976 1.352344 1.843822 1.485252 1.652133 1.586929 1.708286 1.731710 1.997717 1.962421 1.783022 2.238803 2.009743 2.070478 1.862412 2.153574 2.247474 2.172893 2.009395 1.999204 2.141893 1.891699 2.168811 1.963227 2.190711 2.008338 2.225555 3.290035 2.750999 2.286321 2.441467 2.017792 2.291832 2.562380 2.476902 2.575533 2.606192 2.279877 2.703710 2.667762 2.715693 2.785181 2.906884 2.802185 3.019978 3.034366 3.042652 2.888916 2.947368 2.832968 2.857613 2.879625 2.823691 2.854053 2.792660 2.941693 2.718913 2.906842 3.010988 2.758324 2.865710 2.906485 2.650242 2.758510 2.796824 2.840919 2.776307 2.844229 2.961739 2.871357 2.824711 3.182434 3.057750 3.169313 4.641959 4.896135 5.077856 5.077862 5.117692 5.403068 57.408344 57.413848 57.404933 57.409286 57.399353 57.407311 57.392678 57.374340 57.392086 57.396376 57.382736 105.853474 105.846642 105.846283 105.844174 105.844614 105.841929 8.738432333284D+02 PT2336.300S 2017-10-30T13:23:42.000+01:00 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 O O O O O O 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 -0.246812 -0.283883 -0.447673 -0.444490 -0.440461 -0.429126 -0.166016 -0.199453 -0.100777 -0.043666 -0.351609 0.325595 -0.371907 -0.288897 -0.380413 -0.356791 0.295498 0.257941 0.270549 0.244460 0.240849 0.213427 0.238787 0.361607 0.358397 0.359650 0.250214 0.298267 0.228234 0.257105 0.351395 0.00000 -18.76480 -10.01880 -9.97255 -9.97041 -9.96944 -9.96569 -9.96221 -9.95733 -9.92034 -9.91809 -9.91505 -9.91259 -1.00286 -0.97337 -0.95890 -0.94699 -0.93894 -0.92639 -0.78507 -0.73034 -0.70979 -0.69073 -0.67039 -0.60939 -0.59373 -0.57061 -0.55060 -0.53802 -0.50746 -0.50169 -0.49007 -0.47546 -0.46114 -0.44867 -0.42830 -0.42010 -0.41499 -0.40045 -0.39328 -0.38939 -0.37861 -0.37011 -0.36393 -0.35491 -0.33998 -0.33133 -0.32495 -0.31102 -0.30464 -0.29804 -0.29261 -0.28462 -0.26642 -0.25077 -0.23899 -0.23751 -0.22745 -0.22411 -0.19079 -0.04926 -0.02818 0.00213 0.02291 0.03357 0.06103 0.06303 0.07710 0.08368 0.08823 0.09891 0.10826 0.11313 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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 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 -18.80829 -18.79619 -18.78538 -18.78301 -18.77332 -18.76480 -10.01880 -9.97255 -9.97041 -9.96944 -9.96569 -9.96221 -9.95733 -9.92034 -9.91809 -9.91505 -9.91259 -1.00286 -0.97337 -0.95890 -0.94699 -0.93894 -0.92639 -0.78507 -0.73034 -0.70979 -0.69073 -0.67039 -0.60939 -0.59373 -0.57061 -0.55060 -0.53802 -0.50746 -0.50169 -0.49007 -0.47546 -0.46114 -0.44867 -0.42830 -0.42010 -0.41499 -0.40045 -0.39328 -0.38939 -0.37861 -0.37011 -0.36393 -0.35491 -0.33998 -0.33133 -0.32495 -0.31102 -0.30464 -0.29804 -0.29261 -0.28462 -0.26642 -0.25077 -0.23899 -0.23751 -0.22745 -0.22411 -0.19079 -0.04926 -0.02818 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85929 0.94988 0.91006 1.14610 1.14510 1.10882 0.35715 0.30890 0.31127 1.13230 0.85939 0.93993 0.91005 0.96546 1.16716 1.30975 0.17173 0.36093 0.47197 1.13232 0.85949 0.94136 0.92332 1.10409 1.14598 1.19419 0.39927 0.36351 0.40308 1.13233 0.85948 0.94174 0.92503 1.17327 1.16929 1.09941 0.39763 0.38104 0.37822 1.13234 0.85948 0.94373 0.92246 0.98771 1.11725 1.33584 0.23290 0.40439 0.51756 1.13231 0.85944 0.94847 0.89993 0.98752 1.15681 1.30919 0.23608 0.38251 0.52215 1.17441 0.81401 0.74009 0.54778 0.76321 0.86133 0.93735 0.06351 0.06510 0.16370 1.17440 0.81395 0.73949 0.57010 0.89961 0.86736 0.79675 0.12217 0.15365 0.04240 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O 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 -0.229011 -0.288661 -0.466620 -0.457451 -0.453655 -0.434418 -0.130478 -0.179889 -0.071920 -0.042455 -0.349403 0.348351 -0.365189 -0.292156 -0.354739 -0.344783 0.280666 0.225015 0.249638 0.230126 0.215066 0.208095 0.249415 0.367700 0.363784 0.364086 0.247965 0.282378 0.222969 0.252642 0.352931 0.00000 6.54267901e-01 9.25670057e-01 6.98316130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6630 2.3528 1.7749 3.3840 -93.8463 -95.5953 -103.6278 6.2819 1.7676 2.7551 3.8435 2.0945 -5.9380 6.2819 1.7676 2.7551 121.5675 30.3947 -24.0787 25.5087 85.2637 28.5536 -3.6765 3.3849 2.7421 13.2153 -5336.4910 -815.2752 -408.8951 248.0455 -118.7708 -141.7965 -129.6313 -194.6374 -154.4544 -1233.8008 -1080.5918 -203.6281 -3.9717 -91.4853 -25.9917 0 -877.8101552 7.847E-9 1.153E-5 2.8575471,1.5572053,-4.4147524,4.6704096,1.3141447,2.0483227 C01 [X(C11H14O6)] 0.6542679 0.9256701 0.6983161 @ 0.000005797 0.000011977 -0.000039940 -0.000013747 -0.000014204 0.000011158 0.000016240 0.000007441 0.000003658 0.000003603 -0.000002793 -0.000019334 0.000008816 0.000019871 0.000012820 0.000008927 -0.000005202 -0.000002664 -0.000025447 -0.000013244 -0.000003857 0.000018639 0.000019019 0.000019517 -0.000007333 -0.000021763 -0.000001719 0.000034646 0.000031745 0.000028352 -0.000032110 -0.000030809 0.000004019 -0.000005483 -0.000007062 -0.000002603 -0.000002672 0.000001838 -0.000004483 -0.000008398 0.000005746 -0.000001236 0.000008149 -0.000002306 -0.000001106 0.000004961 -0.000006476 -0.000003781 -0.000012116 0.000005789 -0.000002151 0.000007684 0.000009457 0.000004640 -0.000000394 -0.000003441 0.000002058 0.000001951 0.000006084 0.000001350 -0.000005410 -0.000003968 -0.000000408 0.000004923 0.000003325 0.000000512 -0.000003875 -0.000000648 0.000001943 -0.000008702 -0.000001581 0.000002885 -0.000002007 0.000000110 0.000007058 0.000001036 -0.000003732 -0.000003912 0.000001384 -0.000001132 -0.000001484 0.000000418 -0.000001226 -0.000000466 -0.000000181 -0.000001475 -0.000003981 -0.000001833 0.000000164 -0.000002648 0.000002538 -0.000001504 -0.000004197 228.1140999999999 AuxInfo=1/0/N:15,16,13,14,11,17,12,9,7,8,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:31OOOOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s2s8;s1s9;s2;s12;s12;s13;s14;s6s15s16;s7;s8;s9;s10;s11;s11;s3;s4;s5;s13;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000197490 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,17,12,9,7,8,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:31OOOOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s2s8;s1s9;s2;s12;s12;s13;s14;s6s15s16;s7;s8;s9;s10;s11;s11;s3;s4;s5;s13;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27207.inp" -scrdir="/scratch/" chk=000197490-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 000197490 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (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| 0.000405 0.000095 0.099492 0.031010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.256230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.7386313060 198 464 198 64 64 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 31 31 31 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 0 228.1140999999999 AuxInfo=1/0/N:15,16,13,14,11,17,12,9,7,8,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:31OOOOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s2s8;s1s9;s2;s12;s12;s13;s14;s6s15s16;s7;s8;s9;s10;s11;s11;s3;s4;s5;s13;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369898 0.000000 4.218168 4.856540 0.000000 3.771999 2.907558 2.887611 0.000000 3.730735 5.582764 2.899048 4.858465 0.000000 6.777805 5.643302 10.280231 8.082280 10.235745 0.000000 2.904802 3.740632 1.465421 2.394137 2.471268 8.957419 0.000000 2.464938 2.380647 2.481795 1.466855 3.816837 7.871548 1.532117 0.000000 2.480897 4.208085 2.406648 3.773030 1.461901 9.136713 1.535074 2.524093 0.000000 1.473215 1.437279 3.822446 2.492860 4.219359 6.494857 2.511763 1.539761 2.922684 0.000000 1.480362 3.690533 3.774942 4.227276 2.412088 7.931068 2.513318 2.913067 1.539595 2.433998 0.000000 3.089526 1.424290 6.172794 4.098576 6.576266 4.220551 4.946631 3.711578 5.287365 2.458260 4.434881 0.000000 4.430600 2.398324 7.167185 4.776112 7.887325 3.754538 6.070713 4.693152 6.556366 3.689611 5.810497 1.410349 0.000000 3.108488 2.503365 6.738727 5.000230 6.552305 3.704826 5.362568 4.429881 5.433283 2.931359 4.255146 1.414764 2.455219 0.000000 5.469742 3.704784 8.488290 6.085653 9.000917 2.481980 7.321965 6.014913 7.727546 4.875315 6.812215 2.440473 1.410442 2.833784 0.000000 4.466528 3.770396 8.126357 6.257194 7.855975 2.402929 6.742926 5.808187 6.799472 4.326351 5.544789 2.438514 2.826825 1.409710 2.452895 0.000000 5.482213 4.235559 8.907056 6.720082 8.984040 1.408228 7.607092 6.480673 7.829297 5.127125 6.697695 2.813713 2.444728 2.446214 1.416474 1.412775 0.000000 3.321538 4.077283 2.120917 2.589456 2.670377 8.864276 1.112819 2.160837 2.172042 2.769892 2.786200 5.094930 6.237253 5.357168 7.392029 6.661078 7.570129 0.000000 2.699524 2.562210 2.722360 2.134916 4.182879 8.195419 2.183550 1.109576 2.802934 2.153063 3.309328 3.978131 4.835101 4.832979 6.208803 6.205303 6.789455 3.091150 0.000000 2.755559 4.386562 2.597328 4.115599 2.128933 9.499436 2.157866 2.790997 1.110255 3.341288 2.183940 5.555773 6.743557 5.837106 7.966075 7.215073 8.168630 3.079047 2.611987 0.000000 2.124698 2.107886 4.194805 2.743295 4.376533 6.263113 2.809763 2.209685 3.332245 1.115867 2.694663 2.648302 3.881489 2.799288 4.893191 4.082075 4.968987 2.604919 3.100623 4.025256 0.000000 2.143732 4.040246 4.134577 4.403030 2.613995 7.792655 2.799472 3.332124 2.179973 2.709454 1.110703 4.590674 5.984591 4.211361 6.877442 5.403221 6.628149 2.611686 4.003787 3.100142 2.490564 0.000000 2.066377 4.434465 4.583747 5.267041 2.723042 8.258514 3.478302 3.890121 2.190132 3.350663 1.099569 5.045539 6.417326 4.700843 7.327715 5.884634 7.098521 3.813197 4.090565 2.500683 3.666547 1.802739 0.000000 4.748145 4.932127 0.991390 2.474401 3.810274 10.337629 2.005247 2.608488 3.270960 4.057883 4.497794 6.247625 7.104341 6.945815 8.438096 8.300605 8.964421 2.411207 2.913833 3.489794 4.357451 4.763079 5.397519 0.000000 4.041573 2.568396 3.772233 0.990784 5.709694 7.572588 3.263938 2.010062 4.511170 2.682196 4.786197 3.672996 4.098639 4.776104 5.423506 5.946067 6.217417 3.510532 2.382497 4.741412 3.018148 5.013914 5.781243 3.338321 0.000000 4.451515 6.071300 2.465738 4.900989 0.992219 10.985246 2.574448 4.033382 1.995450 4.746946 3.269902 7.179357 8.427268 7.296214 9.610106 8.633490 9.698114 2.827296 4.336240 2.422999 4.942820 3.494474 3.647053 3.364872 5.805026 0.000000 4.860145 2.582091 7.049873 4.540367 8.147024 4.658896 6.129367 4.647376 6.763951 3.972409 6.244377 2.167236 1.094083 3.439554 2.184156 3.920767 3.443357 6.391032 4.649789 6.851171 4.312892 6.515285 6.911154 6.882377 3.712191 8.579401 0.000000 2.462089 2.768896 6.288974 4.984628 5.708399 4.576508 4.855688 4.194734 4.707480 2.659412 3.384159 2.181795 3.444494 1.093079 3.925713 2.175214 3.436938 4.818376 4.662840 5.187498 2.463377 3.271899 3.751848 6.623947 4.971949 6.520622 4.338703 0.000000 6.484414 4.572008 9.308081 6.781304 10.002360 2.751284 8.217119 6.846362 8.699738 5.825763 7.852041 3.433596 2.174265 3.931224 1.097459 3.450177 2.189210 8.306052 6.978381 8.893754 5.872995 7.940643 8.379397 9.185208 6.021701 10.572616 2.515752 5.022980 0.000000 4.953503 4.678480 8.738259 7.071371 8.135442 2.594306 7.307134 6.541006 7.216603 5.015938 5.840606 3.438142 3.920306 2.183612 3.435750 1.093721 2.164828 7.148543 6.989666 7.692626 4.665460 5.584687 6.051456 8.981885 6.856909 8.977490 5.014303 2.521652 4.343413 0.000000 7.458152 6.085786 10.812701 8.469587 10.969983 0.988985 9.546158 8.367038 9.813636 7.074138 8.681127 4.695232 3.943722 4.429209 2.544986 3.243963 1.988288 9.485851 8.637051 10.131138 6.896464 8.589070 9.047732 10.805483 7.866670 11.680184 4.681916 5.383471 2.392894 3.565911 0.000000 C11H14O6 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 0 228.1140999999999 AuxInfo=1/0/N:15,16,13,14,11,17,12,9,7,8,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:31OOOOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s2s8;s1s9;s2;s12;s12;s13;s14;s6s15s16;s7;s8;s9;s10;s11;s11;s3;s4;s5;s13;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2055254 0.1988541 0.1765871 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= 8515 NPrTT= 43764 LenC2= 7449 LenP2D= 24520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.32D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -877.544139457438 -877.584247309392 -0.040107851954 -877.790363831397 -0.206116522005 -877.803542324419 -0.013178493023 -877.808553507370 -0.005011182951 -877.810104281976 -0.001550774605 -877.810153179137 -0.000048897162 -877.810156518499 -0.000003339362 -877.810208099387 -0.000051580887 -877.810208322643 -0.000000223257 -877.810208320365 0.000000002279 -877.810208440351 -0.000000119986 -877.810208443529 -0.000000003178 -877.810208443734 -0.000000000205 -877.810208443748 -0.000000000015 -877.810208443719 0.000000000030 -877.810208444 16 8.738430050791e+02 -4.519962625498e+03 1.536570780669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023988. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 2.86D+02 1.12D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 9.20D+01 2.07D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 4.14D-01 6.59D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 1.77D-04 1.43D-03. 67 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 2.05D-08 9.49D-06. 6 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 2.31D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 8.68D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.820 -4.511 135.271 3.141 9.697 82.347 309.816 -2.768 257.099 10.889 31.955 143.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.900S 2017-10-30T13:30:52.000+01:00 -18.80831 -18.79619 -18.78539 -18.78302 -18.77332 -18.76481 -10.01881 -9.97255 -9.97040 -9.96944 -9.96570 -9.96222 -9.95734 -9.92033 -9.91808 -9.91504 -9.91259 -1.00287 -0.97337 -0.95891 -0.94700 -0.93895 -0.92639 -0.78506 -0.73035 -0.70979 -0.69073 -0.67039 -0.60939 -0.59373 -0.57061 -0.55059 -0.53802 -0.50746 -0.50169 -0.49008 -0.47547 -0.46114 -0.44868 -0.42830 -0.42011 -0.41499 -0.40044 -0.39328 -0.38939 -0.37861 -0.37011 -0.36393 -0.35492 -0.33998 -0.33134 -0.32495 -0.31102 -0.30465 -0.29804 -0.29262 -0.28463 -0.26643 -0.25077 -0.23900 -0.23751 -0.22746 -0.22412 -0.19079 -0.04926 -0.02818 0.00212 0.02291 0.03356 0.06102 0.06303 0.07710 0.08368 0.08824 0.09891 0.10827 0.11312 0.12340 0.12722 0.13422 0.13969 0.14164 0.14769 0.15460 0.15880 0.17008 0.17998 0.18220 0.18921 0.20195 0.21421 0.21948 0.24253 0.25439 0.26084 0.26665 0.26875 0.28569 0.30410 0.30671 0.31345 0.32399 0.33129 0.33731 0.33871 0.35111 0.35871 0.36339 0.37267 0.38319 0.38597 0.39308 0.39849 0.39942 0.40554 0.41405 0.41918 0.42894 0.43850 0.45232 0.46798 0.47786 0.48250 0.49214 0.50442 0.51914 0.53436 0.58628 0.61250 0.62722 0.63616 0.63783 0.64517 0.66619 0.68210 0.69916 0.70243 0.72256 0.72679 0.76579 0.77995 0.81061 0.82836 0.83661 0.85824 0.86691 0.87210 0.89061 0.89913 0.90618 0.92308 0.92657 0.94028 0.95662 0.96460 0.97757 1.00560 1.01621 1.03303 1.04231 1.07037 1.08947 1.10171 1.11485 1.14455 1.16290 1.17748 1.18753 1.20411 1.24767 1.27335 1.31729 1.35405 1.44141 1.46635 1.66221 1.68251 1.71154 1.75019 1.76129 1.83453 22.26167 22.40409 22.50401 22.51740 22.56062 22.56577 22.61096 22.62272 22.63893 22.68405 22.76235 41.46187 41.50413 41.51766 41.52844 41.53583 41.57774 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 O O O O O O 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 -0.229016 -0.288638 -0.466616 -0.457443 -0.453639 -0.434403 -0.130582 -0.179873 -0.071806 -0.042368 -0.349626 0.348255 -0.365319 -0.292075 -0.354639 -0.344859 0.280649 0.225056 0.249674 0.230096 0.215034 0.208182 0.249423 0.367703 0.363772 0.364097 0.248014 0.282379 0.222957 0.252677 0.352936 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 O O O O O O C C C C C C C C C C C -0.229016 -0.288638 -0.098913 -0.093672 -0.089543 -0.081467 0.094475 0.069801 0.158290 0.172666 0.107979 0.348255 -0.117305 -0.009696 -0.131682 -0.092182 0.280649 0.00000 -7.26977917e-01 1.09878926e+00 -1.90441631e-01 1.99820149e+02 -4.51138626e+00 1.35270912e+02 3.14116371e+00 9.69687917e+00 8.23473721e+01 -4.6759 -0.0003 0.0008 0.0008 8.6677 10.9714 31.4657 44.2834 52.4717 1 2 3 4 5 6 7 8 9 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