Gaussian 09 GINC-KIMIK2027 CBGUSER 000020522 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.22369999999984 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,5,6,11,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1,17.1/rA:35SOO1O1CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s1;s8;s8;;s7;s7;s9s11;s10s11;s12;s13;s11;s16s17;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22830.inp" -scrdir="/scratch/" chk=000020522.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020522 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 32 16 16 16 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 31.9720718 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 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 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 (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 1 1 1 1 2 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 2 3 4 8 6 6 7 20 21 22 23 12 13 9 10 14 24 15 25 14 15 18 16 26 17 27 28 29 19 30 19 31 32 33 34 35 1.6396 1.4553 1.4565 1.7458 1.4195 1.5247 1.5095 1.0977 1.0968 1.0954 1.0959 1.386 1.3861 1.3951 1.3949 1.3948 1.0863 1.3949 1.0863 1.3949 1.395 1.4914 1.3948 1.0863 1.3949 1.0863 1.0868 1.0868 1.3948 1.0861 1.3948 1.0862 1.0954 1.0953 1.0946 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 2 2 2 3 3 4 1 6 6 6 7 7 20 2 2 2 5 5 22 5 5 12 1 1 9 8 8 14 8 8 15 14 14 15 7 7 16 7 7 17 9 9 11 10 10 11 12 12 19 13 13 19 11 11 11 32 32 33 16 16 17 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 4 8 4 8 8 6 7 20 21 20 21 21 5 22 23 22 23 23 12 13 13 9 10 10 14 24 24 15 25 25 15 18 18 16 26 26 17 27 27 11 28 28 11 29 29 19 30 30 19 31 31 32 33 34 33 34 34 17 35 35 108.5228 107.341 104.8053 120.6942 106.6886 107.7182 119.5205 112.3391 109.6533 109.7868 108.8345 109.7744 106.2647 109.7639 109.0802 109.2675 109.5398 110.6733 108.4849 119.3573 119.3613 121.2814 119.9715 120.0369 119.9916 120.0061 121.2795 118.7127 120.0015 121.3284 118.6683 120.0017 120.0096 119.9886 119.3665 121.1666 119.4669 119.3476 121.266 119.3864 119.9999 119.3198 120.6802 119.9991 119.327 120.6739 119.9933 120.0062 120.0005 120.0054 119.9999 119.9948 111.1364 111.1563 110.072 106.9861 108.6924 108.6963 120.0059 119.9945 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 1 1 1 7 7 7 20 20 20 21 21 21 6 6 20 20 21 21 5 5 13 13 5 5 12 12 1 1 10 10 1 1 9 9 8 8 24 24 8 8 25 25 15 15 18 18 14 14 18 18 14 14 14 15 15 15 7 7 26 26 7 7 27 27 12 12 30 30 13 13 31 31 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 2 2 2 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 6 6 6 9 10 9 10 9 10 5 22 23 2 22 23 2 22 23 2 22 23 12 13 12 13 12 13 16 26 16 26 17 27 17 27 14 24 14 24 15 25 15 25 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 32 33 34 32 33 34 19 30 19 30 19 31 19 31 17 35 17 35 16 35 16 35 66.3079 -65.6507 179.9995 90.0014 -89.9902 -155.0199 24.9884 -24.0835 155.9249 -179.9982 -59.9758 58.4684 -61.7324 178.5253 58.9544 59.424 -60.3182 -179.8891 175.8181 56.0759 -63.495 -89.9785 90.0092 148.3966 -31.6157 32.4779 -147.5343 179.9926 0.1163 0.0051 -179.8713 -179.9857 -0.0097 0.0019 179.9779 -179.9815 -0.4545 0.0102 179.5372 179.9903 0.4773 -0.0013 -179.5143 -0.0152 -179.9979 -179.5543 0.463 -0.0024 -179.999 179.5234 -0.4731 0.0114 179.9939 -179.974 0.0085 -0.0026 179.9939 179.9828 -0.0207 -149.2902 -30.2475 90.2401 30.7244 149.7671 -89.7453 -0.0094 -179.9621 179.8691 -0.0837 -0.0045 179.9726 -179.9809 -0.0039 0.0069 -179.976 179.9596 -0.0233 0.0001 179.983 -179.9769 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9909 LenP2D= 31100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.32D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00311 0.00535 0.00888 0.00951 0.01632 0.01782 0.01943 0.02011 0.02132 0.02139 0.02150 0.02153 0.02158 0.02163 0.02172 0.02202 0.02220 0.02238 0.02278 0.02383 0.02532 0.02635 0.02663 0.04659 0.05121 0.05585 0.07112 0.07302 0.07474 0.09124 0.09540 0.10799 0.11437 0.12441 0.13316 0.13489 0.14035 0.14691 0.15865 0.15921 0.15953 0.15992 0.16004 0.16005 0.16019 0.16029 0.16080 0.16127 0.16200 0.16558 0.16800 0.20059 0.21758 0.22005 0.22087 0.22962 0.23264 0.23610 0.24317 0.24671 0.24961 0.25581 0.28613 0.31005 0.33326 0.33804 0.33973 0.34121 0.34202 0.34230 0.34341 0.34582 0.34862 0.35176 0.35189 0.35235 0.35243 0.35262 0.35294 0.35364 0.35508 0.35924 0.39539 0.42190 0.42379 0.42519 0.43429 0.45238 0.45926 0.46381 0.46547 0.46703 0.47176 0.47362 0.49525 0.51146 0.56814 0.92508 RFO step: Lambda=-5.35729118D-08. 1 2 3 0.00141039 0.00000165 0.00000000 0.00000096 0.00000005 0.00000005 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 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 A61 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 3.57484 3.05680 3.07444 3.53770 2.79353 2.91486 2.87901 2.08826 2.09870 2.09016 2.09576 2.68347 2.67926 2.65440 2.65170 2.66586 2.06764 2.66905 2.06829 2.68619 2.68236 2.86720 2.66977 2.07158 2.67251 2.07243 2.07102 2.07054 2.67520 2.07080 2.67206 2.07125 2.08474 2.08694 2.09210 2.07107 1.90998 1.85981 1.71482 2.09431 1.90240 1.94349 1.98267 2.00257 1.89614 1.85786 1.91862 1.92161 1.86102 1.89266 1.88441 1.90954 1.93787 1.93557 1.90292 2.11579 2.10153 2.06579 2.07472 2.04663 2.16181 2.04731 2.12204 2.11383 2.05072 2.10302 2.12943 2.07261 2.10230 2.10814 2.10885 2.09446 2.07985 2.11290 2.08086 2.08942 2.11868 2.07447 2.09002 2.11523 2.08047 2.08748 2.09914 2.08848 2.09557 2.09554 2.09099 2.09665 1.94910 1.94571 1.93315 1.88740 1.87531 1.86976 2.08415 2.09857 2.10044 1.87721 -0.41171 -2.42365 1.31089 -1.83815 -2.98397 0.15018 -0.63453 2.49962 2.28821 -1.89381 0.17501 -1.15128 3.06430 0.94577 1.00368 -1.06392 3.10073 3.00185 0.93424 -1.18429 -0.96581 2.18919 -3.10872 0.04628 1.12925 -1.99893 -3.12364 0.02596 0.00481 -3.12877 3.12194 -0.02410 -0.00662 3.13053 3.12752 -0.01073 -0.00610 3.13883 -3.12732 0.00779 0.00642 3.14153 0.00135 3.13611 3.13961 -0.00881 -0.00197 3.14099 -3.13698 0.00598 0.00269 -3.13202 -3.12104 0.02743 -0.00236 3.13785 3.12131 -0.02166 -2.82141 -0.70792 1.37231 0.33840 2.45190 -1.75106 0.00000 3.13917 3.13365 -0.01037 0.00362 -3.13576 -3.13351 0.01030 -0.00311 3.13091 3.14092 -0.00824 0.00133 -3.13269 3.14070 0.00668 0.00001 0.00003 0.00005 0.00003 -0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00006 -0.00010 -0.00011 0.00015 0.00005 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 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-0.00006 0.00001 0.00005 0.00000 0.00004 0.00008 0.00008 0.00003 0.00003 -0.00005 -0.00009 0.00000 -0.00004 -0.00131 -0.00131 -0.00136 -0.00136 -0.00136 -0.00141 0.00020 0.00014 0.00025 0.00019 0.00015 0.00009 0.00001 -0.00005 -0.00013 -0.00006 -0.00007 0.00000 -0.00004 -0.00011 0.00001 -0.00005 0.00014 0.00004 0.00008 0.00007 -0.00018 0.00008 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00009 -0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00006 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00011 -0.00008 -0.00003 -0.00005 -0.00003 0.00008 -0.00008 0.00006 0.00000 -0.00004 -0.00002 -0.00002 0.00002 0.00009 0.00011 -0.00004 -0.00006 -0.00009 0.00000 -0.00006 0.00009 -0.00004 -0.00004 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 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0.00001 0.00007 0.00001 0.00001 -0.00001 0.00006 -0.00001 -0.00006 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00008 0.00023 0.00002 -0.00007 -0.00009 -0.00017 0.00000 0.00002 -0.00010 0.00007 -0.00006 0.00008 0.00011 0.00007 -0.00001 -0.00006 -0.00016 0.00005 -0.00026 0.00024 0.00001 0.00000 -0.00009 0.00008 -0.00006 -0.00002 0.00008 -0.00004 0.00000 0.00004 0.00001 -0.00007 0.00006 0.00003 -0.00011 0.00008 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00006 0.00008 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00006 0.00004 -0.00002 0.00006 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00004 0.00007 -0.00062 -0.00075 -0.00049 -0.00063 -0.00062 -0.00075 0.00110 0.00113 0.00123 0.00025 0.00012 0.00021 0.00035 0.00023 0.00032 0.00040 0.00028 0.00036 -0.00096 -0.00070 -0.00104 -0.00078 -0.00113 -0.00088 0.00023 0.00005 -0.00002 -0.00020 -0.00021 -0.00019 0.00004 0.00007 -0.00013 -0.00020 0.00002 -0.00006 0.00011 0.00016 -0.00003 0.00002 0.00000 -0.00009 0.00008 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00008 -0.00013 -0.00004 0.00000 -0.00003 0.00012 0.00010 -0.00294 -0.00299 -0.00305 -0.00307 -0.00312 -0.00318 -0.00001 -0.00003 0.00016 0.00014 -0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00011 0.00004 -0.00009 0.00000 0.00013 -0.00005 0.00007 3.57505 3.05674 3.07440 3.53793 2.79340 2.91502 2.87897 2.08826 2.09868 2.09016 2.09578 2.68359 2.67916 2.65439 2.65168 2.66584 2.06764 2.66908 2.06829 2.68621 2.68235 2.86720 2.66971 2.07159 2.67258 2.07244 2.07103 2.07053 2.67527 2.07080 2.67199 2.07126 2.08473 2.08697 2.09209 2.07108 1.91003 1.85974 1.71505 2.09432 1.90233 1.94340 1.98250 2.00256 1.89616 1.85776 1.91869 1.92155 1.86110 1.89278 1.88448 1.90953 1.93781 1.93541 1.90297 2.11553 2.10177 2.06580 2.07472 2.04655 2.16189 2.04725 2.12202 2.11391 2.05068 2.10302 2.12947 2.07262 2.10223 2.10819 2.10888 2.09435 2.07993 2.11286 2.08087 2.08945 2.11869 2.07449 2.08998 2.11522 2.08048 2.08748 2.09908 2.08856 2.09555 2.09556 2.09098 2.09664 1.94911 1.94565 1.93319 1.88738 1.87537 1.86973 2.08417 2.09857 2.10042 1.87724 -0.41168 -2.42359 1.31027 -1.83891 -2.98446 0.14955 -0.63514 2.49887 2.28930 -1.89267 0.17624 -1.15103 3.06442 0.94598 1.00403 -1.06370 3.10105 3.00225 0.93452 -1.18393 -0.96677 2.18849 -3.10976 0.04550 1.12812 -1.99981 -3.12342 0.02602 0.00478 -3.12897 3.12173 -0.02428 -0.00658 3.13059 3.12739 -0.01093 -0.00609 3.13878 -3.12720 0.00795 0.00639 3.14155 0.00135 3.13602 3.13969 -0.00882 -0.00196 3.14103 -3.13701 0.00598 0.00268 -3.13194 -3.12118 0.02739 -0.00236 3.13783 3.12143 -0.02156 -2.82435 -0.71091 1.36926 0.33534 2.44878 -1.75423 -0.00001 3.13914 3.13381 -0.01023 0.00359 -3.13574 -3.13356 0.01030 -0.00309 3.13080 3.14096 -0.00833 0.00132 -3.13256 3.14064 0.00676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.006536 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596805e-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 1 1 1 1 2 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 2 3 4 8 6 6 7 20 21 22 23 12 13 9 10 14 24 15 25 14 15 18 16 26 17 27 28 29 19 30 19 31 32 33 34 35 1.8917 1.6176 1.6269 1.8721 1.4783 1.5425 1.5235 1.1051 1.1106 1.1061 1.109 1.42 1.4178 1.4046 1.4032 1.4107 1.0941 1.4124 1.0945 1.4215 1.4194 1.5173 1.4128 1.0962 1.4142 1.0967 1.0959 1.0957 1.4157 1.0958 1.414 1.0961 1.1032 1.1044 1.1071 1.096 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 2 2 2 3 3 4 1 6 6 6 7 7 20 2 2 2 5 5 22 5 5 12 1 1 9 8 8 14 8 8 15 14 14 15 7 7 16 7 7 17 9 9 11 10 10 11 12 12 19 13 13 19 11 11 11 32 32 33 16 16 17 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 4 8 4 8 8 6 7 20 21 20 21 21 5 22 23 22 23 23 12 13 13 9 10 10 14 24 24 15 25 25 15 18 18 16 26 26 17 27 27 11 28 28 11 29 29 19 30 30 19 31 31 32 33 34 33 34 34 17 35 35 109.434 106.5595 98.2518 119.9949 108.9995 111.3536 113.5989 114.7387 108.641 106.4473 109.9288 110.1002 106.6285 108.4416 107.9687 109.4085 111.0317 110.8999 109.0295 121.2258 120.4089 118.361 118.8724 117.2635 123.8626 117.302 121.5842 121.1135 117.4975 120.494 122.0074 118.7516 120.453 120.7874 120.8281 120.0035 119.1669 121.06 119.2243 119.7152 121.3913 118.8581 119.7494 121.194 119.2024 119.6036 120.2717 119.6609 120.0672 120.0654 119.8051 120.1293 111.6753 111.4809 110.7615 108.1401 107.4475 107.1296 119.4127 120.2393 120.3466 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 3 3 4 4 1 1 1 7 7 7 20 20 20 21 21 21 6 6 20 20 21 21 5 5 13 13 5 5 12 12 1 1 10 10 1 1 9 9 8 8 24 24 8 8 25 25 15 15 18 18 14 14 18 18 14 14 14 15 15 15 7 7 26 26 7 7 27 27 12 12 30 30 13 13 31 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 2 2 2 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 6 6 6 9 10 9 10 9 10 5 22 23 2 22 23 2 22 23 2 22 23 12 13 12 13 12 13 16 26 16 26 17 27 17 27 14 24 14 24 15 25 15 25 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 32 33 34 32 33 34 19 30 19 30 19 31 19 31 17 35 17 35 16 35 16 107.5561 -23.5895 -138.8652 75.1084 -105.3183 -170.9687 8.6046 -36.3558 143.2175 131.1046 -108.5071 10.0274 -65.9636 175.5713 54.1884 57.5067 -60.9584 177.6587 171.9932 53.5281 -67.8547 -55.3369 125.4315 -178.1166 2.6518 64.7015 -114.5301 -178.9715 1.4875 0.2754 -179.2655 178.8739 -1.3808 -0.3794 179.3659 179.1935 -0.6149 -0.3497 179.8419 -179.1822 0.4465 0.3678 179.9965 0.0771 179.6859 179.8864 -0.5047 -0.1131 179.9655 -179.7358 0.3428 0.1541 -179.4513 -178.8227 1.5719 -0.1354 179.7857 178.8378 -1.2411 -161.6551 -40.561 78.6275 19.3892 140.4833 -100.3283 0.0001 179.8609 179.5449 -0.5944 0.2074 -179.6658 -179.5367 0.5902 -0.1783 179.3879 179.9615 -0.4723 0.0759 -179.4898 179.9487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.22369999999984 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,5,6,11,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1,17.1/rA:35SOO1O1CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s1;s8;s8;;s7;s7;s9s11;s10s11;s12;s13;s11;s16s17;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639636 0.000000 1.455272 2.514414 0.000000 1.456547 2.496714 2.530483 0.000000 3.963983 2.409038 4.505531 4.477785 0.000000 2.645186 1.419495 3.147670 3.119830 1.524721 0.000000 4.473527 2.935273 5.381124 4.742037 1.509514 2.520519 0.000000 1.745793 2.683117 2.573865 2.591731 5.048376 4.037505 5.259455 0.000000 2.725314 3.487514 3.826341 2.941583 5.705320 4.814436 5.559368 1.395052 0.000000 2.726107 3.488186 2.922441 3.844408 5.705980 4.815278 6.070781 1.394943 2.416105 0.000000 4.535653 5.201906 5.146452 5.168252 7.331737 6.619851 7.247877 2.789860 2.415900 2.416076 0.000000 5.322110 3.958414 6.299212 5.240719 2.500186 3.333405 1.385975 6.222410 6.351187 7.192172 8.244350 0.000000 4.632786 3.160279 5.649674 5.059031 2.500356 3.333834 1.386116 4.945261 5.087855 5.633894 6.471773 2.416050 0.000000 4.023534 4.700190 4.956889 4.318478 6.832452 6.077615 6.583251 2.416132 1.394772 2.789861 1.394870 7.413535 5.882038 0.000000 4.024136 4.700817 4.297787 4.977568 6.833170 6.078420 7.020635 2.416089 2.789772 1.394894 1.394963 8.145724 6.360425 2.416087 0.000000 6.184174 4.920837 7.322952 5.971783 3.781994 4.558549 2.400517 6.831977 6.690689 7.851418 8.531559 1.394817 2.789886 7.603859 8.642957 0.000000 5.601860 4.304911 6.772268 5.812853 3.782057 4.558786 2.400473 5.693172 5.505700 6.454277 6.833833 2.789595 1.394894 6.120076 6.985876 2.415939 0.000000 6.027044 6.638013 6.594472 6.616971 8.674894 8.057363 8.497982 4.281251 3.781801 3.781806 1.491391 9.486628 7.588808 2.500162 2.499978 9.650765 7.792976 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4.637177 4.088200 2.180724 8.336390 7.436838 3.454596 2.684906 8.100292 7.171411 1.103199 7.523804 8.575443 9.791235 9.293607 8.803801 5.600472 4.802529 8.982718 7.446838 3.797339 2.450796 8.599930 6.981037 0.000000 6.680280 7.002187 7.527601 7.374404 8.042983 8.143202 7.135440 4.832977 4.137773 4.586565 2.179188 7.382768 6.367557 2.761338 3.389610 6.936274 5.843535 1.104363 6.159538 7.965483 9.087450 9.035308 8.396496 4.864465 5.537870 8.160340 6.463978 2.600108 3.691873 7.443320 5.529013 1.787540 0.000000 6.641661 7.424060 7.314763 7.224657 8.766260 8.604749 7.882752 4.806410 4.289112 4.402278 2.172231 7.889494 7.377189 2.998426 3.156107 7.420385 6.874264 1.107094 6.897691 8.851387 9.807103 9.499029 8.679477 5.100009 5.277341 8.496664 7.637935 3.053447 3.320662 7.723496 6.766506 1.781881 1.779182 0.000000 6.537368 6.312343 8.137769 6.034169 5.473361 6.293905 3.950063 5.888635 4.575939 7.024979 6.017812 3.446287 3.445265 4.667132 7.058983 2.183559 2.183207 6.600333 1.095962 5.936739 5.938113 7.355181 6.157503 3.763662 8.006763 4.342964 4.348946 3.923609 8.080218 2.516632 2.517884 7.619375 6.116095 6.815887 0.000000 0.4024946 0.2947035 0.1986649 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 10177 LenP2D= 32243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.03D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1202.92685421578 -1202.93892240134 -0.012068185563 -1203.34722982250 -0.408307421154 -1203.32611535218 0.021114470318 -1203.51646874779 -0.190353395611 -1203.55557445266 -0.039105704873 -1203.55853175932 -0.002957306658 -1203.55954684833 -0.001015089011 -1203.55960790159 -0.000061053257 -1203.55961580447 -0.000007902884 -1203.55975930814 -0.000143503666 -1203.55976014140 -0.000000833256 -1203.55975986677 0.000000274626 -1203.55976036669 -0.000000499918 -1203.55976039075 -0.000000024058 -1203.55976039184 -0.000000001090 -1203.55976039236 -0.000000000524 -1203.55976039237 -0.000000000010 -1203.55976039238 -0.000000000005 -1203.55976039 19 1.200794888441e+03 -5.905029766616e+03 1.959920113408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.05615079e-01 -1.56433419e+00 -7.78584945e-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 16 8 8 8 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 -0.023108009 -0.074525036 -0.029532391 0.034857698 -0.057822694 -0.049471837 -0.054576850 0.144831889 -0.076647638 0.041421838 0.006406161 0.164713218 -0.002820134 -0.008104752 -0.004641733 0.023482411 0.026165990 0.001629298 -0.006041583 0.028098057 -0.013951893 -0.021079621 -0.037633387 -0.011776092 0.009432828 -0.004061448 0.011607990 -0.000120478 0.009376330 -0.012453175 -0.009383177 -0.012253639 -0.003197031 0.010997160 -0.000920274 0.010861506 -0.008100346 -0.013777310 -0.005573493 0.004671100 0.002008340 0.006897565 0.000859897 0.007877925 -0.003407472 0.009499421 -0.000643905 0.009606475 -0.006418893 -0.010187336 -0.003479891 -0.001833064 -0.007562834 -0.003585573 0.003664607 -0.011960061 0.005430762 -0.004251809 0.001879178 -0.004681948 0.001959683 0.007273003 0.002661004 -0.001095232 0.008734054 -0.003044494 0.004188076 0.000918765 0.007326896 0.005215937 0.003369241 0.004051005 0.002881518 0.006685349 -0.001371890 0.002616183 0.006735925 0.000627818 -0.004228839 0.003052148 -0.003805486 -0.000838527 -0.004732634 0.002854396 -0.003655811 -0.000690869 -0.004251501 0.005149909 -0.000724539 0.004513447 -0.003039950 -0.005831514 -0.001866390 -0.003955891 -0.000067145 -0.004887067 -0.000545674 -0.004980353 0.003826486 -0.007767210 -0.000920402 0.002471186 0.001962828 -0.006012223 0.002547943 0.164713218 0.027578949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.64094253735 -1203.64095124673 -0.000008709371 -1203.64095107495 0.000000171777 -1203.64095126010 -0.000000185156 -1203.64095128031 -0.000000020209 -1203.64095128508 -0.000000004768 -1203.64095128534 -0.000000000263 -1203.64095128535 -0.000000000007 -1203.64095128536 -0.000000000013 -1203.64095129 9 1.198527401096e+03 -5.925440540758e+03 1.971953153604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 -88.305290 -18.792643 -18.779259 -18.776367 -9.966004 -9.951015 -9.943886 -9.938450 -9.937091 -9.930156 -9.928972 -9.919551 -9.911232 -9.910814 -9.910461 -9.910264 -9.910241 -9.908042 -9.906722 -7.896203 -5.916079 -5.914460 -5.913342 -0.990261 -0.909818 -0.891018 -0.811969 -0.781818 -0.738887 -0.715999 -0.704353 -0.677428 -0.673856 -0.651312 -0.612909 -0.577821 -0.568697 -0.548429 -0.541215 -0.521265 -0.493104 -0.466021 -0.460952 -0.445920 -0.431724 -0.424229 -0.411398 -0.408593 -0.404985 -0.402991 -0.398504 -0.392836 -0.380524 -0.375127 -0.359814 -0.358946 -0.349455 -0.343280 -0.338741 -0.327353 -0.319417 -0.314440 -0.302924 -0.297722 -0.264385 -0.260114 -0.255916 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2S 35 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74108 1.22730 0.97854 1.00433 1.15936 0.56645 1.79669 1.79729 1.79569 0.20910 0.20866 0.20948 0.69379 0.70809 0.67781 0.41747 0.42016 0.41328 1.13271 0.85903 0.96735 0.95769 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0.18743 0.22478 1.17440 0.81406 0.75369 0.55141 0.92146 0.90338 0.78443 0.21183 0.02700 0.24079 1.17442 0.81414 0.75471 0.53188 0.75862 0.90865 0.93712 0.24304 -0.02989 0.15476 1.17442 0.81415 0.75557 0.52028 0.76143 0.92627 0.91512 0.24476 0.10648 0.00363 1.17419 0.81433 0.72347 0.73364 0.91545 0.89095 0.92880 0.21338 0.17338 0.23157 1.17442 0.81418 0.75381 0.53719 0.76475 0.92730 0.91155 0.24395 0.11633 0.01336 0.51230 0.25801 0.50712 0.27615 0.51441 0.25995 0.50664 0.25045 0.50598 0.19756 0.50607 0.20303 0.51499 0.24683 0.51617 0.25059 0.51360 0.24072 0.51433 0.23961 0.51564 0.25249 0.51607 0.25994 0.51007 0.26015 0.50833 0.25940 0.50549 0.25122 0.51583 0.25443 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 S O O O 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 0.975422 -0.395662 -0.502384 -0.519040 -0.553326 -0.271354 0.516822 -0.050439 -0.186721 -0.255168 0.453366 -0.371008 -0.429725 -0.359239 -0.382445 -0.247443 -0.222110 -0.799159 -0.256832 0.229692 0.216727 0.225639 0.242918 0.296456 0.290899 0.238176 0.233240 0.245680 0.246061 0.231876 0.223987 0.229783 0.232272 0.243295 0.229743 0.00000 -2.24601736e-01 -2.04962977e+00 -6.10844729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5709 -5.2096 -1.5526 5.4660 -104.5478 -122.7656 -121.6746 14.7937 1.1007 -5.9063 11.7815 -6.4363 -5.3453 14.7937 1.1007 -5.9063 -52.4144 -153.2289 -14.8562 32.9674 -19.9855 -14.4057 25.0852 -39.3956 -14.7442 -5.7634 -3988.3286 -2927.2742 -678.1542 102.6383 139.0099 86.4796 -63.7456 59.5353 -32.8528 -1117.1844 -791.3947 -597.1472 -32.7081 17.8914 -35.0461 0 -1203.6409513 8.983E-9 2.084E-5 8.7592871,-4.7852079,-3.9740792,10.9987251,0.8183514,-4.3911917 C01 [X(C15H16O3S1)] -0.2246017 -2.0496298 -0.6108447 @ -0.000010649 0.000010763 -0.000044544 0.000074494 0.000001411 0.000013713 -0.000014856 0.000023224 -0.000000377 0.000035316 0.000004145 0.000037634 0.000038977 0.000001756 0.000013775 -0.000094643 0.000005699 -0.000017855 -0.000009598 -0.000032006 -0.000054226 -0.000031688 -0.000038019 -0.000002384 0.000007426 0.000016419 -0.000006426 0.000007494 0.000021309 -0.000012312 0.000001697 0.000012223 -0.000002535 0.000015921 -0.000025981 0.000048973 0.000010045 0.000055240 0.000008274 -0.000007852 -0.000004072 0.000013662 -0.000000204 -0.000006735 -0.000018450 0.000012052 0.000040099 0.000001926 0.000002843 -0.000031301 0.000043791 -0.000012431 -0.000000111 0.000002475 -0.000017678 -0.000020879 -0.000028923 0.000001294 -0.000006343 -0.000005066 -0.000009787 -0.000010316 0.000006785 0.000008025 -0.000006985 0.000005727 0.000017380 -0.000000849 0.000005505 -0.000000995 0.000000083 0.000001312 0.000001036 -0.000000333 -0.000003791 -0.000008347 -0.000008481 0.000001061 -0.000000881 -0.000012933 0.000004542 -0.000003526 0.000002169 0.000002591 0.000000711 0.000008428 -0.000003126 -0.000004717 -0.000005456 0.000002606 -0.000005743 -0.000003020 0.000000660 -0.000003968 0.000006497 0.000001676 -0.000002738 0.000005077 -0.000017024 0.000007733 0.000001006 -0.000005393 -0.000002142 -0.000001727 0.000005747 260.22369999999984 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,5,6,11,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1,17.1/rA:35SOO1O1CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s1;s8;s8;;s7;s7;s9s11;s10s11;s12;s13;s11;s16s17;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000020522 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22369999999984 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,5,6,11,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1,17.1/rA:35SOO1O1CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s1;s8;s8;;s7;s7;s9s11;s10s11;s12;s13;s11;s16s17;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3598.inp" -scrdir="/scratch/" chk=000020522-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020522 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 32 16 16 16 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 31.9720718 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 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 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 (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| 0.000318 0.000074 0.093465 0.026151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.193522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.3190814733 230 532 230 73 73 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 35 35 35 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 0 260.22369999999984 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,5,6,11,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1,17.1/rA:35SOO1O1CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s1;s8;s8;;s7;s7;s9s11;s10s11;s12;s13;s11;s16s17;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.891726 0.000000 1.617589 2.869058 0.000000 1.626924 2.824865 2.809762 0.000000 3.987378 2.450949 5.182575 4.052477 0.000000 2.828948 1.478270 3.813063 3.013482 1.542477 0.000000 4.145108 3.051329 5.619631 3.975956 1.523507 2.582082 0.000000 1.872072 2.846022 2.844819 2.893019 4.752167 4.077090 4.444378 0.000000 2.831459 3.434681 4.127450 3.268579 4.675555 4.405497 3.929319 1.404649 0.000000 2.807201 3.749457 3.061565 4.066242 5.880526 5.140240 5.697017 1.403217 2.477616 0.000000 4.667498 5.297026 5.401463 5.477638 6.783798 6.541781 6.089176 2.795630 2.469759 2.467071 0.000000 4.219680 3.708287 5.774466 3.520696 2.565281 3.153101 1.420034 4.590329 3.928360 5.965731 6.277317 0.000000 4.916144 3.787519 6.383449 5.001701 2.553021 3.711684 1.417802 4.703503 3.960111 5.806505 5.711088 2.437093 0.000000 4.135768 4.663811 5.242455 4.637261 5.800503 5.703653 4.916336 2.404360 1.410711 2.834978 1.421469 4.969052 4.579790 0.000000 4.122275 4.899840 4.466277 5.225137 6.798931 6.283474 6.401975 2.407079 2.839338 1.412402 1.419442 6.678757 6.228061 2.444681 0.000000 5.038647 4.809013 6.645943 4.267267 3.864841 4.493067 2.463466 4.984749 3.980405 6.329577 6.126149 1.412784 2.817743 4.720091 6.796883 0.000000 5.639470 4.873889 7.185836 5.558311 3.859436 4.905095 2.465606 5.092958 4.015488 6.182758 5.546120 2.822276 1.414229 4.310673 6.356686 2.443264 0.000000 6.184446 6.747239 6.867500 6.944178 8.087597 7.976966 7.287461 4.312712 3.855845 3.857254 1.517254 7.476856 6.706278 2.551242 2.553741 7.135931 6.324496 0.000000 5.698079 5.311429 7.308699 5.246992 4.377492 5.227854 2.854135 5.229089 4.028812 6.438253 5.765508 2.452847 2.450117 4.387725 6.644801 1.415656 1.413991 6.556530 0.000000 4.449755 2.659075 5.502533 4.849108 1.105059 2.165653 2.165622 5.016084 5.002786 5.969806 6.830023 3.467821 2.624783 5.984678 6.805476 4.628993 4.037406 8.064699 4.861752 0.000000 4.829924 3.385700 5.948384 4.659422 1.110583 2.140718 2.171960 5.771427 5.677192 6.929397 7.857364 2.908013 3.243604 6.823228 7.884469 4.225958 4.466144 9.156524 4.865638 1.776781 0.000000 3.451064 2.101782 4.023113 3.759273 2.197086 1.106065 3.531248 4.868146 5.379057 5.768504 7.388533 4.159726 4.606371 6.664881 6.981229 5.536723 5.883130 8.832934 6.277634 2.523668 2.443965 0.000000 2.703610 2.122454 3.769460 2.297369 2.197657 1.109030 2.818588 4.141326 4.406616 5.322131 6.716677 2.850855 4.128506 5.784189 6.501966 4.160115 5.125758 8.176987 5.143935 3.096430 2.539677 1.803675 0.000000 2.967223 3.367377 4.487239 2.920028 4.090425 3.988895 3.143663 2.186344 1.094148 3.466102 3.464479 2.911852 3.330172 2.186882 3.933452 2.908829 3.332238 4.737007 3.132157 4.592127 4.994578 5.051874 3.852997 0.000000 2.907028 3.898839 2.555817 4.321242 6.242063 5.299961 6.301036 2.173849 3.458991 1.094492 3.468408 6.618833 6.537903 3.929165 2.198066 7.138966 7.067143 4.749938 7.356498 6.295163 7.248318 5.742367 5.507765 4.355717 0.000000 4.080690 3.769782 5.525599 3.077053 2.780719 2.970723 2.185194 4.840455 4.403865 6.229727 6.852762 1.096234 3.435842 5.591903 7.103091 2.169622 3.918391 8.139380 3.439607 3.843655 2.897555 3.870546 2.327555 3.419871 6.759045 0.000000 5.286113 3.898559 6.607166 5.650593 2.747787 3.946856 2.175120 5.028835 4.455520 5.954016 5.907356 3.431407 1.096682 4.968009 6.331947 3.914399 2.177232 6.843487 3.441603 2.353419 3.463155 4.674413 4.608645 4.044983 6.614163 4.344360 0.000000 4.995409 5.382872 6.226920 5.264401 6.124025 6.255267 5.020054 3.398831 2.164155 3.930889 2.183502 4.972734 4.503346 1.095939 3.440092 4.434746 3.902785 2.757579 3.863986 6.331937 7.085054 7.276831 6.299789 2.505162 5.025027 5.710236 4.973613 0.000000 4.976365 5.746270 5.037641 6.166573 7.740948 7.178136 7.425822 3.402678 3.935017 2.169211 2.179888 7.756896 7.211345 3.439208 1.095681 7.888043 7.353974 2.759807 7.696560 7.669370 8.832280 7.789295 7.442969 5.029126 2.527258 8.169860 7.224841 4.348381 0.000000 5.486101 5.547749 7.050815 4.449218 4.738562 5.187116 3.451564 5.492992 4.493531 6.841003 6.614470 2.174636 3.913537 5.205275 7.305403 1.095820 3.438542 7.587473 2.181596 5.597121 4.994559 6.207521 4.650836 3.423827 7.642817 2.489348 5.010194 4.873664 8.395628 0.000000 6.443660 5.647433 7.937866 6.509864 4.729846 5.813073 3.453797 5.667814 4.550037 6.598670 5.632054 3.918306 2.177690 4.531032 6.563569 3.439449 1.096060 6.176843 2.180961 4.710915 5.352522 6.750109 6.130684 4.054073 7.523834 5.014444 2.502661 3.984453 7.484471 4.348939 0.000000 6.674986 7.200873 7.148544 7.613107 8.697336 8.522163 8.031578 4.835881 4.637177 4.088200 2.180723 8.336390 7.436837 3.454596 2.684905 8.100292 7.171411 1.103199 7.523804 8.575443 9.791234 9.293607 8.803801 5.600472 4.802528 8.982718 7.446837 3.797338 2.450795 8.599929 6.981037 0.000000 6.680280 7.002187 7.527600 7.374404 8.042983 8.143202 7.135440 4.832978 4.137774 4.586565 2.179188 7.382768 6.367557 2.761339 3.389610 6.936274 5.843535 1.104364 6.159539 7.965483 9.087450 9.035308 8.396496 4.864466 5.537870 8.160340 6.463978 2.600108 3.691873 7.443320 5.529012 1.787540 0.000000 6.641660 7.424060 7.314762 7.224657 8.766260 8.604749 7.882752 4.806410 4.289112 4.402278 2.172230 7.889495 7.377189 2.998426 3.156107 7.420386 6.874264 1.107093 6.897691 8.851386 9.807102 9.499029 8.679477 5.100009 5.277341 8.496664 7.637935 3.053447 3.320661 7.723496 6.766506 1.781880 1.779182 0.000000 6.537368 6.312343 8.137769 6.034168 5.473361 6.293905 3.950063 5.888635 4.575939 7.024978 6.017812 3.446287 3.445265 4.667132 7.058982 2.183559 2.183207 6.600332 1.095962 5.936738 5.938112 7.355181 6.157503 3.763662 8.006762 4.342965 4.348946 3.923609 8.080217 2.516632 2.517883 7.619375 6.116095 6.815887 0.000000 C15H16O3S 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 0 260.22369999999984 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,5,6,11,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1,17.1/rA:35SOO1O1CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s1;s8;s8;;s7;s7;s9s11;s10s11;s12;s13;s11;s16s17;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4024947 0.2947035 0.1986649 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= 11325 NPrTT= 57062 LenC2= 10177 LenP2D= 32243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.03D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1202.98868963200 -1202.73550419067 0.253185441326 -1202.77318619351 -0.037682002835 -1202.77346636521 -0.000280171701 -1203.57330076768 -0.799834402470 -1203.45363140090 0.119669366783 -1203.60255214932 -0.148920748425 -1203.63867179062 -0.036119641298 -1203.64038680388 -0.001715013258 -1203.64094033791 -0.000553534033 -1203.64097630861 -0.000035970699 -1203.64098049711 -0.000004188504 -1203.64092632649 0.000054170624 -1203.64092657581 -0.000000249317 -1203.64092665730 -0.000000081497 -1203.64092685378 -0.000000196478 -1203.64092706250 -0.000000208722 -1203.64092706828 -0.000000005772 -1203.64092706894 -0.000000000660 -1203.64092706933 -0.000000000390 -1203.64092706935 -0.000000000023 -1203.64092706933 0.000000000018 -1203.64092707 22 1.198527505633e+03 -5.925441039310e+03 1.971953525134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036370. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.76D+02 8.60D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.91D+02 3.19D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 8.65D-01 1.27D-01. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.86D-04 2.33D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 7.12D-08 1.60D-05. 9 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 4.25D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.27D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.914 22.784 218.134 -10.457 6.956 147.138 363.481 18.390 453.482 -47.118 19.495 351.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2956.700S 2017-04-26T19:54:25.000+02:00 -88.30528 -18.79264 -18.77927 -18.77636 -9.96600 -9.95102 -9.94389 -9.93845 -9.93708 -9.93015 -9.92897 -9.91955 -9.91123 -9.91081 -9.91046 -9.91026 -9.91023 -9.90804 -9.90672 -7.89620 -5.91607 -5.91445 -5.91334 -0.99026 -0.90981 -0.89102 -0.81196 -0.78181 -0.73888 -0.71599 -0.70435 -0.67743 -0.67385 -0.65131 -0.61291 -0.57782 -0.56869 -0.54843 -0.54121 -0.52126 -0.49310 -0.46602 -0.46095 -0.44592 -0.43172 -0.42423 -0.41140 -0.40859 -0.40498 -0.40299 -0.39850 -0.39284 -0.38052 -0.37513 -0.35981 -0.35894 -0.34945 -0.34328 -0.33874 -0.32735 -0.31941 -0.31444 -0.30292 -0.29772 -0.26439 -0.26011 -0.25591 -0.25086 -0.24865 -0.24767 -0.23237 -0.22934 -0.22182 -0.11740 -0.08033 -0.06302 -0.04288 -0.04050 -0.03127 0.00311 0.01374 0.07311 0.07832 0.08452 0.08764 0.09467 0.09635 0.11074 0.11453 0.12049 0.12551 0.13191 0.13516 0.14083 0.14591 0.14981 0.15308 0.16180 0.16350 0.16776 0.17389 0.18117 0.18838 0.20119 0.20651 0.21735 0.23291 0.24020 0.24805 0.25538 0.26541 0.26777 0.27447 0.28953 0.29188 0.29783 0.30506 0.31045 0.31745 0.32034 0.32758 0.34146 0.34741 0.34798 0.34952 0.35649 0.35826 0.36249 0.37059 0.37895 0.38128 0.38313 0.39217 0.39300 0.39960 0.40418 0.41039 0.42365 0.43245 0.44418 0.45954 0.47491 0.48335 0.48486 0.49258 0.49554 0.50770 0.52353 0.53343 0.54800 0.55927 0.58465 0.60053 0.60575 0.61267 0.61737 0.62689 0.63904 0.65028 0.65353 0.67519 0.69445 0.69759 0.71203 0.72554 0.74462 0.75782 0.77278 0.79949 0.81563 0.83978 0.85621 0.87326 0.88547 0.88824 0.90999 0.91820 0.93723 0.94945 0.95768 0.97292 0.98961 0.99341 1.00082 1.02624 1.02954 1.05528 1.06366 1.08295 1.08857 1.10471 1.12243 1.13627 1.16700 1.18425 1.19209 1.23908 1.25954 1.27853 1.30932 1.33459 1.36204 1.39779 1.45813 1.48885 1.51624 1.69678 5.04955 5.09746 5.14817 7.35178 22.27056 22.30652 22.50478 22.51020 22.55068 22.55675 22.55913 22.59969 22.63131 22.63739 22.66180 22.67608 22.68384 22.76723 22.77292 41.40121 41.42555 41.49791 191.58888 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 S O O O 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 0.975700 -0.395593 -0.502481 -0.519037 -0.553305 -0.271824 0.516813 -0.050496 -0.186712 -0.255175 0.453316 -0.371008 -0.429846 -0.359071 -0.382412 -0.247509 -0.222061 -0.799219 -0.256751 0.229708 0.216736 0.225674 0.243091 0.296415 0.290904 0.238227 0.233297 0.245664 0.246019 0.231908 0.223958 0.229779 0.232281 0.243307 0.229702 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 S O O O C C C C C C C C C C C C C C C 0.975700 -0.395593 -0.502481 -0.519037 -0.106861 0.196940 0.516813 -0.050496 0.109703 0.035730 0.453316 -0.132780 -0.196549 -0.113407 -0.136393 -0.015600 0.001897 -0.093852 -0.027049 0.00000 4.78259769e-01 2.01252963e+00 -5.87517631e-01 2.03914183e+02 2.27840479e+01 2.18134453e+02 -1.04571110e+01 6.95574554e+00 1.47137747e+02 -18.3878 -0.0015 0.0008 0.0015 1.2017 4.5867 6.0936 24.9508 31.0191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.6065 24.6750 30.9367 44.1090 48.8033 53.6618 85.8723 129.0546 136.6253 162.2671 177.3260 232.0699 248.2607 257.0782 285.3582 304.4426 336.2697 363.3212 389.4726 402.8160 406.9660 409.7061 460.1154 479.6398 487.7469 520.0782 582.2516 591.6763 616.8667 620.7047 702.7766 704.4910 745.6867 760.1190 777.9653 822.7263 823.3908 830.5001 846.4084 856.2299 909.3873 952.3569 957.3804 964.6233 975.2097 977.5110 983.2040 987.7333 991.2152 993.6240 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