Gaussian 09 GINC-KIMIK2024 CBGUSER 000296102 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16809999999987 0 1 AuxInfo=1/0/N:19,20,16,15,13,12,11,17,18,10,9,8,7,14,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,14.3,15.1,18.1,19.1/rA:33OO1O1NNN1CC3C3C3C3C3C3C3C3C3C2C3CCHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s8;s9s10;s8;s10;s1s2s4;s12;s13s15;s6s7;s3s5;s18;s1;s7;s11;s12;s13;s5;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31299.inp" -scrdir="/scratch/" chk=000296102.chk nprocshared=4 mem=7GB #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 000296102 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 15 15 16 18 19 19 19 20 20 20 14 20 14 18 7 8 14 9 18 25 17 9 17 21 10 12 11 11 13 22 15 23 16 24 16 26 27 19 28 29 30 31 32 33 1.3903 1.4568 1.2088 1.2124 1.489 1.444 1.4075 1.4258 1.4192 1.0199 1.1531 1.5298 1.4769 1.1391 1.4178 1.4036 1.3478 1.4573 1.4044 1.0986 1.3952 1.0943 1.3948 1.0908 1.3997 1.0904 1.0888 1.5013 1.1047 1.0988 1.0982 1.0955 1.0955 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 9 9 18 4 4 4 9 9 17 4 4 10 5 5 7 8 8 11 9 9 10 8 8 15 10 10 16 1 1 2 12 12 16 13 13 15 3 3 5 18 18 18 28 28 29 1 1 1 31 31 32 1 4 4 4 5 5 5 7 7 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 8 14 14 18 25 25 9 17 21 17 21 21 10 12 12 7 11 11 11 13 13 10 22 22 15 23 23 16 24 24 2 4 4 16 26 26 15 27 27 5 19 19 28 29 30 29 30 30 31 32 33 32 33 33 114.7156 119.0959 119.1551 121.7489 124.5646 116.4869 118.8648 111.6974 109.5749 107.9801 109.3224 109.8718 108.3259 118.041 121.2796 120.6782 113.5759 125.1945 121.2287 120.3892 118.7458 120.8643 120.6915 121.8454 117.4592 119.3147 120.8281 119.8537 120.56 119.3954 120.0445 122.9808 109.043 127.9762 120.6366 119.4214 119.942 120.0626 119.9687 119.9685 121.9818 124.5071 113.5105 109.6291 112.6379 112.842 106.5894 106.6547 108.1308 102.0158 109.6884 109.4957 112.0562 112.2825 110.9231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 6 6 17 17 7 7 26 26 -1 -2 180.5336 estimate D2E/DX2|estimate D2E/DX2 179.6919 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 20 20 14 14 14 8 8 8 14 14 14 7 7 14 14 7 7 8 8 18 18 25 25 9 9 25 25 4 4 17 17 21 21 4 4 12 12 4 4 10 10 5 5 7 7 8 8 13 13 8 8 11 11 8 8 23 23 10 10 24 24 12 12 26 26 3 3 3 5 5 5 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 14 14 20 20 20 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 2 4 31 32 33 9 17 21 9 17 21 10 12 10 12 1 2 1 2 7 11 7 11 3 19 3 19 5 11 5 11 5 11 11 13 11 13 15 23 15 23 10 22 10 22 9 22 9 22 16 24 16 24 16 26 16 26 15 27 15 27 13 27 13 27 28 29 30 28 29 30 -0.6375 179.4325 177.6134 58.6712 -63.2693 34.7321 -86.5631 155.6462 -145.1337 93.5711 -24.2196 -24.2571 156.1275 155.6051 -24.0103 1.2904 -178.6351 -178.5717 1.5027 -172.4965 7.8328 10.8775 -168.7933 1.0977 -179.1796 177.6494 -2.6279 157.2674 -23.0473 -81.2912 98.3941 37.4607 -142.854 -0.4058 179.8959 179.212 -0.4863 -179.9434 0.7402 0.4513 -178.8652 -179.8429 -0.5719 0.51 179.781 12.4459 -166.8562 -167.8623 12.8356 0.1538 -179.9239 -179.543 0.3793 -0.0818 179.8714 179.2415 -0.8054 0.2091 -179.9265 -179.7127 0.1517 -0.2479 179.8877 179.7992 -0.0652 0.8435 -117.6572 119.5557 -178.8711 62.6282 -60.1589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9530 LenP2D= 31020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.18D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00130 0.00221 0.00513 0.00913 0.01317 0.01432 0.01478 0.01549 0.01632 0.01693 0.01763 0.01796 0.01915 0.02076 0.02088 0.02100 0.02115 0.02125 0.02137 0.02245 0.03931 0.05547 0.05599 0.05927 0.06253 0.06498 0.07339 0.08458 0.10133 0.10140 0.10570 0.14568 0.14976 0.15825 0.15955 0.15999 0.16001 0.16005 0.16022 0.16073 0.16142 0.16391 0.16810 0.17119 0.21543 0.21997 0.22571 0.23003 0.23212 0.23942 0.24187 0.24450 0.24909 0.25610 0.27623 0.28568 0.29497 0.30156 0.31564 0.32519 0.33402 0.33551 0.33662 0.34085 0.34197 0.34274 0.34358 0.34413 0.34719 0.34771 0.34895 0.35019 0.35579 0.36131 0.36990 0.39459 0.39662 0.41365 0.42596 0.43787 0.44512 0.45621 0.45812 0.46495 0.47232 0.48173 0.53550 0.56323 0.59169 0.84281 0.98536 1.20928 RFO step: Lambda=-1.23585776D-08. 1 2 0.00055409 0.00000046 0.00000045 0.00000001 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 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 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 2.66377 2.79822 2.36711 2.38901 2.80243 2.73069 2.64552 2.67501 2.65176 1.93207 2.25408 2.89380 2.82948 2.08851 2.70350 2.66990 2.58379 2.76072 2.68286 2.06325 2.66922 2.06090 2.66092 2.07111 2.67273 2.06950 2.06897 2.88174 2.08545 2.08561 2.08611 2.07689 2.08293 2.08341 1.99613 2.06031 2.08271 2.13962 2.21921 2.03575 2.02786 1.94865 1.94726 1.85517 1.92837 1.92151 1.85933 2.03926 2.14055 2.10328 1.98021 2.21417 2.08751 2.10731 2.07047 2.10520 2.09998 2.09069 2.09237 2.08805 2.09740 2.09744 2.11273 2.06927 2.10118 2.14539 1.92767 2.21013 2.10552 2.07963 2.09804 2.08628 2.09738 2.09952 2.14061 2.13805 2.00452 1.90294 1.90104 1.99075 1.87003 1.89906 1.89632 1.82530 1.92185 1.92551 1.93945 1.94182 1.90883 3.15607 3.14764 -0.00750 3.13288 3.12671 1.04175 -1.06686 0.73353 -1.43387 2.82923 -2.44247 1.67332 -0.34677 -0.50550 2.65063 2.67169 -0.45536 0.00328 -3.13957 3.10883 -0.03402 3.07908 -0.00700 -0.03261 -3.11869 0.02388 -3.11881 3.13569 -0.00700 2.70049 -0.49218 -1.40472 1.68579 0.64422 -2.54845 0.00055 -3.11944 3.12793 0.00794 3.12442 0.00850 -0.00212 -3.11803 3.11104 -0.01241 0.02802 -3.09542 0.24030 -2.91946 -2.92333 0.20010 -0.00829 3.13588 -3.12831 0.01587 -0.00358 3.13822 3.11234 -0.02905 0.00278 -3.13892 -3.14144 0.00004 0.00327 -3.13821 -3.13852 0.00317 1.00909 -1.02610 3.13556 -2.13140 2.11659 -0.00493 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00001 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 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-0.00006 0.00007 -0.00002 -0.00005 0.00011 -0.00007 0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00001 -0.00169 -0.00175 -0.00174 -0.00009 -0.00011 -0.00010 -0.00005 -0.00007 -0.00007 0.00001 -0.00002 -0.00004 -0.00007 -0.00005 -0.00002 -0.00001 0.00003 -0.00005 -0.00004 0.00002 0.00003 0.00001 0.00011 -0.00006 0.00004 0.00014 0.00012 0.00015 0.00014 0.00014 0.00013 0.00006 0.00004 0.00009 0.00006 -0.00003 -0.00002 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00050 -0.00038 -0.00039 -0.00060 -0.00048 -0.00049 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 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0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00012 -0.00005 -0.00017 -0.00004 0.00003 -0.00008 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00006 -0.00005 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00015 0.00013 -0.00004 -0.00005 0.00017 -0.00011 -0.00002 0.00004 0.00004 0.00004 -0.00005 0.00003 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00184 -0.00192 -0.00190 0.00003 0.00003 0.00000 0.00027 0.00027 0.00023 -0.00007 -0.00005 -0.00031 -0.00030 0.00000 0.00003 0.00025 0.00028 0.00006 0.00000 -0.00009 -0.00015 -0.00007 -0.00005 0.00008 0.00010 -0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00001 -0.00005 0.00000 -0.00003 0.00004 0.00006 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00062 -0.00043 -0.00056 -0.00063 -0.00045 -0.00058 2.66378 2.79820 2.36709 2.38902 2.80243 2.73068 2.64551 2.67498 2.65175 1.93206 2.25405 2.89384 2.82945 2.08851 2.70350 2.66990 2.58380 2.76074 2.68287 2.06325 2.66922 2.06091 2.66092 2.07111 2.67274 2.06950 2.06897 2.88172 2.08546 2.08563 2.08608 2.07689 2.08293 2.08342 1.99616 2.06030 2.08277 2.13958 2.21918 2.03578 2.02788 1.94864 1.94725 1.85519 1.92838 1.92147 1.85935 2.03926 2.14054 2.10329 1.98022 2.21416 2.08750 2.10731 2.07047 2.10521 2.09998 2.09070 2.09236 2.08806 2.09739 2.09745 2.11272 2.06928 2.10118 2.14542 1.92765 2.21012 2.10551 2.07964 2.09804 2.08629 2.09738 2.09951 2.14063 2.13790 2.00466 1.90290 1.90100 1.99092 1.86991 1.89904 1.89636 1.82534 1.92189 1.92546 1.93948 1.94178 1.90881 3.15603 3.14763 -0.00754 3.13287 3.12486 1.03982 -1.06875 0.73357 -1.43383 2.82923 -2.44220 1.67359 -0.34653 -0.50557 2.65058 2.67138 -0.45566 0.00328 -3.13954 3.10908 -0.03374 3.07914 -0.00700 -0.03270 -3.11884 0.02381 -3.11886 3.13577 -0.00690 2.70045 -0.49217 -1.40477 1.68579 0.64418 -2.54843 0.00061 -3.11943 3.12797 0.00794 3.12440 0.00845 -0.00211 -3.11806 3.11108 -0.01234 0.02800 -3.09542 0.24029 -2.91949 -2.92329 0.20011 -0.00828 3.13590 -3.12834 0.01584 -0.00358 3.13820 3.11237 -0.02904 0.00276 -3.13894 -3.14146 0.00002 0.00328 -3.13820 -3.13850 0.00320 1.00848 -1.02653 3.13500 -2.13203 2.11615 -0.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.003084 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.944023e-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 R33 R34 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 15 15 16 18 19 19 19 20 20 20 14 20 14 18 7 8 14 9 18 25 17 9 17 21 10 12 11 11 13 22 15 23 16 24 16 26 27 19 28 29 30 31 32 33 1.4096 1.4808 1.2526 1.2642 1.483 1.445 1.3999 1.4156 1.4033 1.0224 1.1928 1.5313 1.4973 1.1052 1.4306 1.4129 1.3673 1.4609 1.4197 1.0918 1.4125 1.0906 1.4081 1.096 1.4143 1.0951 1.0949 1.525 1.1036 1.1037 1.1039 1.099 1.1022 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 8 9 9 18 4 4 4 9 9 17 4 4 10 5 5 7 8 8 11 9 9 10 8 8 15 10 10 16 1 1 2 12 12 16 13 13 15 3 3 5 18 18 18 28 28 29 1 1 1 31 31 32 1 4 4 4 5 5 5 7 7 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 8 14 14 18 25 25 9 17 21 17 21 21 10 12 12 7 11 11 11 13 13 10 22 22 15 23 23 16 24 24 2 4 4 16 26 26 15 27 27 5 19 19 28 29 30 29 30 30 31 32 33 32 33 33 114.3699 118.0469 119.3308 122.5914 127.1516 116.64 116.188 111.6495 111.5699 106.2937 110.4875 110.0941 106.5316 116.8409 122.6447 120.5091 113.4576 126.8624 119.6054 120.7401 118.6292 120.6189 120.3198 119.7878 119.8842 119.6367 120.1725 120.1744 121.0505 118.5605 120.3889 122.9216 110.4472 126.6312 120.6372 119.1539 120.2089 119.5353 120.1712 120.2935 122.6481 122.5011 114.8507 109.0305 108.9218 114.0617 107.1447 108.8083 108.6509 104.582 110.1137 110.3233 111.1222 111.2582 109.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 6 17 7 26 -1 180.8297 -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 20 20 14 14 14 8 8 8 14 14 14 7 7 14 14 7 7 8 8 18 18 25 25 9 9 25 25 4 4 17 17 21 21 4 4 12 12 4 4 10 10 5 5 7 7 8 8 13 13 8 8 11 11 8 8 23 23 10 10 24 24 12 12 26 26 3 3 3 5 5 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 14 14 20 20 20 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 2 4 31 32 33 9 17 21 9 17 21 10 12 10 12 1 2 1 2 7 11 7 11 3 19 3 19 5 11 5 11 5 11 11 13 11 13 15 23 15 23 10 22 10 22 9 22 9 22 16 24 16 24 16 26 16 26 15 27 15 27 13 27 13 27 28 29 30 28 29 -0.4297 179.501 179.1471 59.6876 -61.1264 42.0284 -82.1545 162.1031 -139.943 95.8741 -19.8683 -28.9632 151.87 153.0767 -26.0901 0.1882 -179.8842 178.1231 -1.9493 176.4183 -0.401 -1.8686 -178.6878 1.3682 -178.6947 179.6618 -0.4011 154.7268 -28.1999 -80.4845 96.5888 36.9112 -146.0155 0.0316 -178.7305 179.2173 0.4551 179.0158 0.487 -0.1213 -178.6501 178.2492 -0.7108 1.6054 -177.3546 13.7683 -167.2726 -167.4942 11.4648 -0.4752 179.6728 -179.2389 0.9091 -0.2049 179.8067 178.3239 -1.6645 0.1592 -179.8468 -179.9914 0.0025 0.1875 -179.8064 -179.8242 0.1819 57.8169 -58.791 179.6544 -122.1203 121.2718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16809999999987 AuxInfo=1/0/N:19,20,16,15,13,12,11,17,18,10,9,8,7,14,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,14.3,15.1,18.1,19.1/rA:33OO1O1NNN1CC3C3C3C3C3C3C3C3C3C2C3CCHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s8;s9s10;s8;s10;s1s2s4;s12;s13s15;s6s7;s3s5;s18;s1;s7;s11;s12;s13;s5;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285587 0.000000 6.592664 7.378289 0.000000 2.278404 2.352880 5.241123 0.000000 4.664472 5.914654 2.303599 3.739288 0.000000 4.077256 5.152262 5.875750 3.431842 3.961946 0.000000 2.586776 3.654035 4.367316 1.489048 2.473415 2.629944 0.000000 3.651227 2.924271 5.242562 1.444041 4.292456 4.105037 2.528582 0.000000 3.959750 4.779074 2.873982 2.498357 1.425774 3.454361 1.529777 2.874821 0.000000 4.696698 4.272427 4.188700 2.453635 3.786334 4.451381 2.885329 1.417793 2.438350 0.000000 4.779721 5.005274 2.796692 2.833928 2.462640 4.239077 2.508945 2.494872 1.347820 1.457327 0.000000 4.305879 2.821966 6.548973 2.481922 5.694581 4.973759 3.791869 1.403564 4.275384 2.451683 3.783591 0.000000 5.993328 5.213372 4.826944 3.736785 4.944232 5.533337 4.273012 2.428511 3.706896 1.404401 2.489187 2.809449 0.000000 1.390342 1.208779 6.419873 1.407508 4.788873 4.168052 2.498085 2.491049 3.729290 3.722326 4.175461 2.955755 4.890700 0.000000 5.688278 4.118237 6.949052 3.748511 6.499787 5.951140 4.916694 2.415414 5.086388 2.810073 4.267348 1.395227 2.420908 4.335796 0.000000 6.407859 5.154319 6.211168 4.239448 6.190242 6.194505 5.113332 2.795763 4.863226 2.431029 3.768147 2.428205 1.394840 5.138126 1.399701 0.000000 3.253136 4.364565 5.102544 2.423237 3.130489 1.153089 1.476891 3.245448 2.452869 3.610674 3.335130 4.295445 4.841468 3.284344 5.359393 5.589333 0.000000 5.987546 7.116948 1.212392 4.958609 1.419173 5.215131 3.829113 5.276323 2.518491 4.466553 3.012483 6.659680 5.371940 6.048973 7.273037 6.725385 4.472311 0.000000 6.812606 8.242971 2.405457 6.157335 2.442943 5.960602 4.881343 6.654258 3.807635 5.935776 4.487933 8.053021 6.865388 7.120781 8.735266 8.218248 5.358601 1.501335 0.000000 1.456803 2.675439 7.930145 3.617708 6.006136 5.267576 4.039500 4.876875 5.390005 6.025874 6.191816 5.269092 7.259198 2.397722 6.644457 7.524656 4.589199 7.295634 8.011034 0.000000 2.088912 3.774009 4.700795 2.135843 2.611342 3.173588 1.139050 3.423880 2.195964 3.868679 3.359492 4.611789 5.272943 2.576467 5.826255 6.103188 2.129910 3.971073 4.772433 3.426887 0.000000 5.808747 6.020902 2.126165 3.916232 2.758992 5.103701 3.524918 3.457780 2.141484 2.192514 1.098566 4.634166 2.705135 5.229847 4.874663 4.091899 4.282711 2.754513 4.238344 7.205781 4.275821 0.000000 4.016112 2.183397 7.408004 2.730069 6.319533 5.187086 4.152653 2.177514 4.941022 3.447427 4.670069 1.094266 3.903595 2.673034 2.159645 3.417074 4.574942 7.401294 8.728357 4.733172 4.807239 5.595848 0.000000 6.851549 6.236990 4.468818 4.611158 5.062710 6.098770 4.903526 3.418250 4.031947 2.160128 2.704202 3.900279 1.090836 5.837917 3.409980 2.158492 5.446521 5.208310 6.674431 8.164031 5.884181 2.467490 4.994399 0.000000 4.442388 6.030591 3.195650 3.977610 1.019920 3.676197 2.549102 4.794465 2.090496 4.524489 3.328850 6.169820 5.764589 4.844020 7.108139 6.940347 2.958540 2.109924 2.557085 5.699229 2.368458 3.748824 6.661770 5.970292 0.000000 6.374385 4.553206 8.028979 4.629868 7.572230 6.763889 5.881612 3.402723 6.153345 3.900434 5.357705 2.151783 3.408071 4.999133 1.090365 2.161382 6.251834 8.362712 9.823340 7.174757 6.751522 5.946732 2.475592 4.309149 8.152023 0.000000 7.488940 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85939 0.94269 0.88649 1.18442 0.99263 1.27129 0.39909 0.18291 0.47109 1.13243 0.85923 0.97114 0.83786 1.06741 1.27935 1.07299 0.22070 0.40728 0.37438 1.13243 0.85926 0.97203 0.83883 1.30801 1.07482 1.03380 0.42624 0.20782 0.35920 1.15913 0.83108 0.81035 0.75741 0.94993 0.96286 1.17645 0.11860 0.14230 0.40989 1.15917 0.83110 0.82368 0.75315 0.98132 0.99637 1.13552 0.12569 0.20203 0.44059 1.16037 0.82962 0.95012 0.72898 0.81509 0.84042 1.08606 0.19789 0.19803 0.15140 1.17428 0.81402 0.72261 0.71081 0.82183 0.94479 0.86002 0.01822 0.11544 0.10622 1.17433 0.81384 0.75777 0.35533 0.96544 0.78707 0.83583 -0.10347 -0.03300 0.20186 1.17432 0.81404 0.75304 0.30858 0.79878 0.92518 0.85632 -0.10677 -0.15358 0.19188 1.17428 0.81382 0.75235 0.42874 0.90478 0.93224 0.79948 -0.19768 -0.16236 0.19710 1.17427 0.81391 0.74340 0.59641 0.93201 0.92472 0.79624 0.10305 0.15235 0.22507 1.17432 0.81400 0.75164 0.54276 0.93392 0.94109 0.76600 0.13141 0.04658 0.22717 1.17434 0.81400 0.75215 0.54694 0.94309 0.92095 0.76767 0.15214 0.09399 0.24194 1.17440 0.81429 0.79547 0.12298 0.87671 0.82661 0.80933 0.09257 0.07797 0.14461 1.17437 0.81409 0.75416 0.53610 0.93960 0.92237 0.76079 0.10523 0.00094 0.24171 1.17436 0.81411 0.75246 0.53038 0.91697 0.94543 0.76560 -0.03121 0.15506 0.23836 1.17459 0.81362 0.78257 0.29371 0.80043 0.80057 0.94886 0.23495 0.22058 0.09523 1.17451 0.81414 0.79584 0.21147 0.87228 0.87735 0.75303 0.07765 0.04631 0.13671 1.17414 0.81429 0.72457 0.72283 0.90205 0.92188 0.93580 0.18950 0.21806 0.21695 1.17435 0.81428 0.75474 0.66440 0.86255 0.81809 0.96080 0.12784 0.12573 0.18473 0.48641 0.21219 0.50010 0.18460 0.50786 0.20730 0.51764 0.23920 0.49821 0.18748 0.51787 0.24875 0.51897 0.24814 0.50282 0.22955 0.50643 0.24618 0.50729 0.24939 0.51488 0.25408 0.51256 0.23976 0.51357 0.24351 1.4362 -3.8009 2.1419 4.5932 -107.8381 -95.9678 -131.3122 -8.9040 0.6203 -11.0960 3.8680 15.7382 -19.6062 -8.9040 0.6203 -11.0960 46.1197 -10.6893 30.6059 -31.8631 -56.2409 -23.3616 -5.8780 4.5162 13.6643 -3.1150 -3883.8218 -2389.6842 -834.6201 -152.6719 -67.1838 144.0681 -34.3793 -110.9136 -30.1763 -995.3798 -824.8378 -631.8419 -51.3785 -56.4396 43.8854 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 0 258.16809999999987 AuxInfo=1/0/N:19,20,16,15,13,12,11,17,18,10,9,8,7,14,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,14.3,15.1,18.1,19.1/rA:33OO1O1NNN1CC3C3C3C3C3C3C3C3C3C2C3CCHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s8;s9s10;s8;s10;s1s2s4;s12;s13s15;s6s7;s3s5;s18;s1;s7;s11;s12;s13;s5;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339942 0.000000 6.707527 7.518827 0.000000 2.307731 2.370975 5.357450 0.000000 4.614915 5.878062 2.341240 3.715259 0.000000 4.220529 5.322490 5.816611 3.524126 4.011921 0.000000 2.618978 3.679649 4.437152 1.482982 2.464661 2.690027 0.000000 3.684281 2.933620 5.396116 1.445019 4.303288 4.126292 2.510479 0.000000 3.952509 4.769579 2.940961 2.493962 1.415552 3.526923 1.531334 2.897265 0.000000 4.722494 4.269774 4.323309 2.449819 3.801862 4.456347 2.862401 1.430633 2.453669 0.000000 4.791856 4.988435 2.910790 2.830018 2.489058 4.285413 2.506630 2.513481 1.367285 1.460911 0.000000 4.369075 2.879421 6.715437 2.507351 5.713441 4.972337 3.782906 1.412850 4.306147 2.468837 3.807074 0.000000 6.038553 5.224730 4.962906 3.750169 4.979615 5.522654 4.262307 2.451252 3.736662 1.419711 2.502517 2.828307 0.000000 1.409606 1.252618 6.525870 1.399949 4.723485 4.290868 2.488584 2.495444 3.694282 3.714817 4.149781 3.009139 4.905679 0.000000 5.766438 4.180474 7.121296 3.785722 6.537105 5.935581 4.917042 2.442324 5.129808 2.837628 4.298459 1.412488 2.438568 4.400207 0.000000 6.481873 5.199092 6.368466 4.275683 6.236669 6.181033 5.116696 2.831919 4.908957 2.461817 3.797549 2.455935 1.408096 5.189273 1.414349 0.000000 3.339624 4.463718 5.082343 2.464505 3.147996 1.192808 1.497299 3.231138 2.488353 3.587380 3.349736 4.271585 4.816460 3.342219 5.334247 5.568772 0.000000 5.970985 7.133883 1.264208 4.974241 1.403251 5.151517 3.822604 5.341138 2.524312 4.538275 3.083348 6.735876 5.467535 6.031070 7.371939 6.833312 4.418906 0.000000 6.758815 8.239421 2.448558 6.168438 2.468440 5.914100 4.884051 6.723231 3.835832 6.025320 4.582903 8.132088 6.988024 7.081446 8.846148 8.349125 5.324625 1.524952 0.000000 1.480752 2.717722 8.072717 3.657443 5.976051 5.455686 4.098130 4.916535 5.400722 6.061164 6.214910 5.338240 7.311942 2.429434 6.729128 7.605347 4.711987 7.299512 7.968471 0.000000 2.067607 3.758367 4.807885 2.083353 2.594515 3.182588 1.105194 3.382275 2.174706 3.836130 3.350631 4.579503 5.254710 2.514793 5.809518 6.095315 2.098830 3.979620 4.778350 3.453580 0.000000 5.804185 5.996513 2.224069 3.907247 2.765100 5.118661 3.507095 3.487921 2.131853 2.217164 1.091825 4.675632 2.750247 5.195987 4.931377 4.150748 4.273183 2.825263 4.340619 7.211188 4.257852 0.000000 4.084325 2.279696 7.569287 2.754137 6.325000 5.193944 4.142877 2.175862 4.962908 3.457331 4.686541 1.090584 3.918659 2.745616 2.175556 3.442875 4.555758 7.461175 8.783630 4.810079 4.768661 5.626657 0.000000 6.884426 6.238132 4.570433 4.616822 5.092474 6.079128 4.885967 3.439981 4.049355 2.168998 2.703919 3.924240 1.095986 5.840693 3.436426 2.178366 5.415924 5.297612 6.801563 8.205397 5.862747 2.502209 5.014571 0.000000 4.306023 5.931351 3.218952 3.916827 1.022406 3.831064 2.531883 4.781864 2.084938 4.535795 3.359988 6.164517 5.805663 4.713747 7.132573 6.987150 3.045918 2.068995 2.538533 5.575267 2.287144 3.765004 6.634308 6.016634 0.000000 6.459032 4.630893 8.209289 4.670912 7.611357 6.738121 5.883191 3.430129 6.199589 3.932736 5.393576 2.168310 3.433436 5.076046 1.095132 2.181369 6.222508 8.465923 9.936663 7.266721 6.734454 6.010720 2.494343 4.346203 8.175375 0.000000 7.570022 6.200033 7.021612 5.370424 7.147815 7.120857 6.178376 3.926767 5.872022 3.452135 4.676006 3.447520 2.175100 6.262994 2.182042 1.094851 6.578342 7.618395 9.138368 8.668729 7.169341 4.847724 4.346827 2.512774 7.948039 2.517648 0.000000 7.297249 8.720203 2.759483 6.776535 3.200871 6.911694 5.603502 7.311307 4.499031 6.576781 5.130562 8.713621 7.486918 7.618379 9.396808 8.858093 6.231311 2.154259 1.103570 8.428270 5.423334 4.774811 9.375286 7.243801 3.320719 10.487553 9.615749 0.000000 7.607972 9.065215 2.763635 6.887650 3.194535 6.187981 5.561699 7.339402 4.482899 6.542548 5.110514 8.726740 7.389245 7.891963 9.353956 8.765033 5.774527 2.152922 1.103658 8.861909 5.573799 4.761011 9.426606 7.097885 3.308485 10.442196 9.488688 1.775952 0.000000 6.322092 8.049126 3.368637 6.084418 2.578460 5.607535 4.720966 6.851051 3.988191 6.365786 4.992852 8.256509 7.471480 6.849693 9.114525 8.775607 5.068963 2.217397 1.103919 7.439228 4.411322 4.973795 8.792113 7.426672 2.195022 10.186844 9.641818 1.795005 1.793310 0.000000 2.054257 3.785953 8.272018 4.361978 6.074460 5.613592 4.466283 5.724132 5.738826 6.765750 6.724967 6.281937 8.085453 3.313989 7.686256 8.492472 4.959012 7.368281 7.835116 1.099042 3.627497 7.683769 5.810375 8.920676 5.505784 8.272103 9.572298 8.288437 8.722044 7.176456 0.000000 2.128402 2.682265 8.828053 3.999125 6.729754 5.585719 4.615484 5.114819 6.024870 6.395928 6.746293 5.279990 7.558550 2.709068 6.649320 7.675451 4.998245 8.094173 8.827750 1.102240 4.150171 7.792350 4.570111 8.524890 6.360382 7.050312 8.709782 9.356725 9.667933 8.306566 1.815465 0.000000 2.131224 2.709703 8.270993 4.004283 6.334470 6.327794 4.611578 5.137800 5.739265 6.246751 6.433485 5.497262 7.434553 2.723058 6.822982 7.690871 5.468184 7.579290 8.281502 1.102491 3.984197 7.372596 4.976827 8.316901 6.023091 7.327818 8.723359 8.616892 9.242409 7.821235 1.817148 1.799006 0.000000 0.4014116 0.2746320 0.1917374 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= 219 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9509 LenP2D= 30890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.55D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -929.575381766184 -929.203216545263 0.372165220920 -929.879620000079 -0.676403454816 -929.965315720498 -0.085695720419 -930.007690258286 -0.042374537788 -930.014881417112 -0.007191158827 -930.015796774710 -0.000915357597 -930.015866578664 -0.000069803955 -930.015882570732 -0.000015992067 -930.015916807017 -0.000034236286 -930.015915814285 0.000000992733 -930.015917458974 -0.000001644689 -930.015917492857 -0.000000033883 -930.015917577679 -0.000000084822 -930.015917584762 -0.000000007082 -930.015917585063 -0.000000000301 -930.015917585116 -0.000000000054 -930.015917585156 -0.000000000040 -930.015917585 18 9.264583300177e+02 -5.166262582164e+03 1.811758056125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.65047260e-01 -1.49540134e+00 8.42706609e-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 8 8 8 7 7 7 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 0.012238100 -0.003147051 -0.004066757 -0.060079974 0.018402682 0.016370863 0.006840401 0.067902499 0.021564572 0.000622599 0.000281793 0.006496647 -0.005806300 0.006820858 0.000034951 0.003724117 -0.016635054 -0.088987075 -0.000863019 -0.005631673 0.011103650 -0.002584368 -0.011300206 -0.001269465 0.012876542 -0.019350621 0.004407772 0.005763285 -0.008265921 -0.000489701 -0.002830897 0.023876855 0.003368294 -0.009548125 -0.008952869 -0.001793716 0.004605084 0.005075521 0.000991872 0.059304867 -0.006699228 -0.016614141 -0.008592674 0.006524051 -0.000981978 -0.000659230 0.011722095 -0.000487413 -0.002467834 0.009786783 0.079253095 -0.014353294 -0.063106120 -0.022371392 0.019015617 -0.004189871 0.004042350 0.003884210 -0.005438477 -0.001182893 -0.003178223 0.017476115 -0.009815784 -0.002689624 -0.006092573 -0.002262789 0.003122576 0.001582946 0.000130917 0.003385458 0.001063171 0.000301423 0.002911108 -0.002410423 0.000864597 -0.003059833 0.001070100 -0.000610734 -0.000328848 0.004332901 -0.000318875 -0.003303990 0.001212964 -0.000635456 -0.001474583 -0.001986537 -0.004770673 -0.003398728 -0.004185327 0.001655966 -0.004164763 -0.005744945 0.002150578 -0.004993130 -0.002075104 -0.000586747 -0.003916527 -0.001919331 0.004508044 0.088987075 0.019055410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.032023688158 -930.032043469998 -0.000019781839 -930.032043442109 0.000000027888 -930.032043482606 -0.000000040497 -930.032043486779 -0.000000004173 -930.032043487407 -0.000000000628 -930.032043487435 -0.000000000028 -930.032043487489 -0.000000000054 -930.032043487 8 9.255970855928e+02 -5.139145721732e+03 1.798644866994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825181 -18.768248 -18.755253 -14.077681 -14.068480 -14.032744 -10.067474 -10.025984 -10.015176 -9.977441 -9.965789 -9.963579 -9.963096 -9.929103 -9.920462 -9.916360 -9.912316 -9.911648 -9.910838 -9.909930 -1.031989 -0.970739 -0.948735 -0.913807 -0.883044 -0.850806 -0.788925 -0.761435 -0.716143 -0.697077 -0.695218 -0.666353 -0.647672 -0.602360 -0.592804 -0.560312 -0.532456 -0.529608 -0.509945 -0.499525 -0.489345 -0.468657 -0.445052 -0.438464 -0.433476 -0.421341 -0.420515 -0.411406 -0.399966 -0.397041 -0.389017 -0.381488 -0.376513 -0.366903 -0.361517 -0.359055 -0.344912 -0.332815 -0.326470 -0.319911 -0.318264 -0.312383 -0.305499 -0.295397 -0.278756 -0.270669 -0.259016 -0.246557 -0.222419 -0.215408 -0.193664 -0.086855 -0.053728 -0.042028 -0.034272 -0.027120 -0.012735 0.014095 0.017839 0.030599 0.071361 0.076113 0.085670 0.094106 0.104003 0.107283 0.115295 0.127359 0.131990 0.134738 0.137730 0.141117 0.150788 0.152766 0.159297 0.162602 0.167104 0.176370 0.177605 0.192508 0.198770 0.204058 0.214771 0.219883 0.229591 0.235171 0.237306 0.243567 0.247059 0.252440 0.258250 0.269876 0.276578 0.280483 0.286031 0.290101 0.300786 0.303246 0.312984 0.318735 0.322031 0.339845 0.340893 0.351570 0.358134 0.362052 0.367794 0.373799 0.376510 0.384586 0.395888 0.400538 0.407739 0.420371 0.427660 0.431559 0.452997 0.456149 0.456648 0.474645 0.484000 0.496322 0.498196 0.502011 0.511756 0.526595 0.534899 0.550631 0.563854 0.577044 0.594633 0.608311 0.616083 0.629614 0.643849 0.650450 0.660146 0.673683 0.690948 0.718058 0.720257 0.738626 0.745601 0.756681 0.762958 0.785014 0.794756 0.802965 0.818650 0.819839 0.841808 0.852393 0.891747 0.895223 0.922702 0.927303 0.941314 0.964425 0.977846 0.991040 1.001020 1.016714 1.029247 1.039286 1.045328 1.054228 1.062162 1.093245 1.125837 1.145771 1.155821 1.174407 1.188054 1.214173 1.229149 1.241794 1.294781 1.315947 1.352098 1.389916 1.449656 1.461789 1.530378 1.648976 1.656421 1.723365 22.282653 22.379724 22.391874 22.473314 22.494264 22.545048 22.570136 22.581688 22.596233 22.601694 22.669930 22.681568 22.743909 22.778599 31.454771 31.481343 31.513359 41.492134 41.523223 41.538013 29.116400 29.117025 29.117412 22.045669 22.044648 22.047758 15.958506 15.958611 15.957368 15.956031 15.958616 15.955169 15.948371 15.953394 15.955095 15.952699 15.954366 15.955473 15.954139 15.955682 2.404660 2.437527 2.774815 1.947379 2.151642 2.245560 1.550669 1.704924 1.593909 1.569689 1.644115 1.681557 1.694051 1.640217 1.599173 1.556085 1.493798 1.699005 1.599116 1.568484 1.494466 1.314824 1.423490 1.395775 1.445278 1.294630 1.492965 1.673033 1.548532 1.559949 1.361782 1.351338 1.342438 1.509901 1.545042 1.676997 1.198796 1.904857 1.540692 1.833910 1.575825 1.535550 1.548880 1.694435 1.666937 2.175152 1.461675 2.399529 2.279329 1.602190 1.531534 1.688472 1.831459 1.887711 1.877419 1.865246 2.025421 1.729485 1.868381 1.616556 2.001397 1.477877 1.454055 1.598940 1.684683 1.717820 1.647123 1.813484 1.200392 1.644869 1.334882 1.353945 1.645307 1.110594 1.031229 1.213604 1.412261 1.669183 1.876355 1.901492 1.476965 1.945465 1.337809 1.550167 1.460542 1.358771 1.428607 1.436191 1.471323 1.360235 1.337099 1.469490 2.015187 1.463382 1.846154 1.630886 1.467740 1.621760 1.566449 2.011966 1.473328 1.711207 1.636079 1.819923 1.696767 1.925732 1.693088 1.941634 2.189633 2.228838 2.071968 1.760490 1.617521 1.859902 2.188925 2.236694 1.793798 1.624445 1.880526 1.994676 2.883094 2.525164 2.131632 2.093427 2.530597 2.058288 2.207648 2.031203 2.380636 1.845760 2.227801 2.372185 2.011534 3.352021 2.269421 2.311759 2.070245 2.323587 2.358328 2.606663 2.629863 2.707137 2.438717 2.511513 2.597771 2.524444 3.276566 2.606802 3.050091 2.724453 2.872805 2.731285 2.870119 2.831563 3.145967 3.029765 2.911152 2.817738 2.994100 2.851588 2.930176 2.890268 2.904960 2.720869 2.728438 2.795432 2.630591 2.701926 2.773280 2.712597 2.887715 2.944452 2.897003 2.747132 2.895091 3.080890 3.281387 3.318752 3.387293 3.099595 3.334313 3.474737 3.947237 5.064756 5.060825 5.360742 57.408132 57.398600 57.404772 57.408098 57.391279 57.409151 57.402282 57.404728 57.387927 57.395037 57.403299 57.402136 57.396460 57.381057 80.067631 80.065097 80.071326 105.847951 105.847093 105.841503 9.255970855928D+02 PT11424.800S 2018-04-17T22:48:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N N 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 -0.322307 -0.222772 -0.212448 -0.317995 -0.448617 0.042008 -0.288239 0.245005 0.438211 0.357243 -0.461434 -0.328884 -0.407205 0.265069 -0.249381 -0.261532 -0.165100 0.240703 -0.820083 -0.487510 0.301398 0.315295 0.284846 0.243158 0.314314 0.233384 0.232883 0.267630 0.247389 0.243321 0.231041 0.247684 0.242925 0.00000 -14.03274 -10.06747 -10.02598 -10.01518 -9.97744 -9.96579 -9.96358 -9.96310 -9.92910 -9.92046 -9.91636 -9.91232 -9.91165 -9.91084 -9.90993 -1.03199 -0.97074 -0.94873 -0.91381 -0.88304 -0.85081 -0.78893 -0.76143 -0.71614 -0.69708 -0.69522 -0.66635 -0.64767 -0.60236 -0.59280 -0.56031 -0.53246 -0.52961 -0.50994 -0.49952 -0.48934 -0.46866 -0.44505 -0.43846 -0.43348 -0.42134 -0.42052 -0.41141 -0.39997 -0.39704 -0.38902 -0.38149 -0.37651 -0.36690 -0.36152 -0.35906 -0.34491 -0.33281 -0.32647 -0.31991 -0.31826 -0.31238 -0.30550 -0.29540 -0.27876 -0.27067 -0.25902 -0.24656 -0.22242 -0.21541 -0.19366 -0.08685 -0.05373 -0.04203 -0.03427 -0.02712 -0.01273 0.01410 0.01784 0.03060 0.07136 0.07611 0.08567 0.09411 0.10400 0.10728 0.11529 0.12736 0.13199 0.13474 0.13773 0.14112 0.15079 0.15277 0.15930 0.16260 0.16710 0.17637 0.17760 0.19251 0.19877 0.20406 0.21477 0.21988 0.22959 0.23517 0.23731 0.24357 0.24706 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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 O O O N N N 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 -0.331297 -0.254642 -0.246682 -0.299746 -0.428360 0.012754 -0.308469 0.255579 0.438879 0.355622 -0.459757 -0.322442 -0.398967 0.274799 -0.239117 -0.257833 -0.144478 0.229784 -0.781346 -0.484260 0.306398 0.318709 0.282083 0.241734 0.309879 0.231033 0.231793 0.261177 0.264231 0.215083 0.232353 0.249567 0.245939 0.00000 3.27870948e-01 -1.53902594e+00 9.18031835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8334 -3.9118 2.3334 4.6305 -111.5602 -94.5698 -131.4458 -10.2028 2.7614 -11.2978 0.9651 17.9555 -18.9206 -10.2028 2.7614 -11.2978 24.0317 -15.5147 35.3508 -38.8278 -63.2596 -23.4491 -4.5715 3.2557 15.0195 -1.6705 -4020.3158 -2380.0922 -862.7333 -168.3740 -39.4605 171.5891 -13.4334 -73.8300 8.2701 -1012.3645 -831.1012 -637.5144 -53.5774 -50.3792 59.2956 0 -930.0320435 9.996E-9 9.699E-6 0.717494,13.3494723,-14.0669663,-7.5855489,2.0530498,-8.3996226 C01[X(C14H13N3O3)] 0.3278709 -1.5390259 0.9180318 @ -0.000001366 -0.000012616 0.000008641 0.000008271 0.000007268 -0.000006657 0.000016924 0.000005362 0.000004442 -0.000007295 -0.000007605 -0.000001853 -0.000020922 0.000008759 -0.000007649 -0.000005664 0.000007723 0.000043461 -0.000010721 -0.000003380 -0.000018909 0.000004074 -0.000008917 0.000001587 0.000024667 -0.000006897 0.000007886 -0.000007889 -0.000001357 0.000002922 0.000004556 0.000000061 -0.000000153 0.000002625 0.000005987 0.000002847 0.000005492 0.000004169 0.000000391 -0.000009426 0.000027217 0.000004083 -0.000001308 0.000000184 0.000000690 0.000002782 0.000001271 -0.000001721 0.000000343 -0.000007742 -0.000032116 -0.000020585 -0.000029630 -0.000014468 -0.000010340 -0.000006747 -0.000011504 0.000011904 0.000010124 -0.000006733 0.000001362 0.000000423 0.000002565 -0.000000151 -0.000000414 -0.000000581 -0.000000673 -0.000002539 0.000000389 0.000002130 -0.000001025 -0.000000604 0.000000568 0.000002281 0.000001624 0.000001528 0.000001796 0.000000072 0.000002075 0.000001044 0.000001081 0.000007045 -0.000001076 0.000001195 0.000001481 0.000005143 0.000004450 0.000009298 0.000002202 0.000008669 -0.000005021 -0.000002390 0.000001795 -0.000004150 0.000001474 0.000003574 -0.000001614 -0.000000152 0.000000584 258.16809999999987 AuxInfo=1/0/N:19,20,16,15,13,12,11,17,18,10,9,8,7,14,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,14.3,15.1,18.1,19.1/rA:33OO1O1NNN1CC3C3C3C3C3C3C3C3C3C2C3CCHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s8;s9s10;s8;s10;s1s2s4;s12;s13s15;s6s7;s3s5;s18;s1;s7;s11;s12;s13;s5;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000296102 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16809999999987 0 1 AuxInfo=1/0/N:19,20,16,15,13,12,11,17,18,10,9,8,7,14,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,14.3,15.1,18.1,19.1/rA:33OO1O1NNN1CC3C3C3C3C3C3C3C3C3C2C3CCHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s8;s9s10;s8;s10;s1s2s4;s12;s13s15;s6s7;s3s5;s18;s1;s7;s11;s12;s13;s5;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-506.inp" -scrdir="/scratch/" chk=000296102-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 000296102 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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| 0.000124 0.000032 0.034974 0.009459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.8717166291 226 532 226 71 71 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 33 33 33 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 0 258.16809999999987 AuxInfo=1/0/N:19,20,16,15,13,12,11,17,18,10,9,8,7,14,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,14.3,15.1,18.1,19.1/rA:33OO1O1NNN1CC3C3C3C3C3C3C3C3C3C2C3CCHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s8;s9s10;s8;s10;s1s2s4;s12;s13s15;s6s7;s3s5;s18;s1;s7;s11;s12;s13;s5;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339942 0.000000 6.707527 7.518827 0.000000 2.307731 2.370976 5.357449 0.000000 4.614915 5.878062 2.341240 3.715259 0.000000 4.220529 5.322490 5.816611 3.524126 4.011921 0.000000 2.618978 3.679649 4.437152 1.482982 2.464660 2.690026 0.000000 3.684281 2.933620 5.396116 1.445018 4.303288 4.126292 2.510480 0.000000 3.952509 4.769579 2.940961 2.493961 1.415552 3.526922 1.531333 2.897265 0.000000 4.722495 4.269775 4.323309 2.449819 3.801861 4.456347 2.862402 1.430633 2.453669 0.000000 4.791856 4.988435 2.910790 2.830018 2.489057 4.285412 2.506631 2.513481 1.367286 1.460911 0.000000 4.369075 2.879421 6.715436 2.507352 5.713440 4.972337 3.782906 1.412850 4.306147 2.468837 3.807074 0.000000 6.038554 5.224730 4.962906 3.750169 4.979614 5.522654 4.262307 2.451252 3.736662 1.419711 2.502517 2.828307 0.000000 1.409606 1.252618 6.525870 1.399950 4.723485 4.290868 2.488585 2.495444 3.694282 3.714817 4.149782 3.009139 4.905680 0.000000 5.766439 4.180474 7.121296 3.785722 6.537105 5.935581 4.917043 2.442324 5.129809 2.837628 4.298458 1.412488 2.438569 4.400207 0.000000 6.481874 5.199093 6.368466 4.275684 6.236669 6.181033 5.116697 2.831919 4.908958 2.461818 3.797549 2.455934 1.408097 5.189273 1.414349 0.000000 3.339625 4.463718 5.082343 2.464505 3.147996 1.192809 1.497298 3.231138 2.488353 3.587381 3.349736 4.271585 4.816461 3.342219 5.334247 5.568772 0.000000 5.970985 7.133883 1.264208 4.974241 1.403251 5.151517 3.822604 5.341138 2.524312 4.538274 3.083348 6.735876 5.467535 6.031070 7.371939 6.833313 4.418905 0.000000 6.758816 8.239421 2.448558 6.168438 2.468440 5.914101 4.884051 6.723232 3.835832 6.025320 4.582904 8.132088 6.988024 7.081447 8.846148 8.349125 5.324625 1.524952 0.000000 1.480751 2.717722 8.072716 3.657443 5.976050 5.455685 4.098130 4.916534 5.400721 6.061164 6.214910 5.338240 7.311942 2.429433 6.729127 7.605347 4.711987 7.299512 7.968471 0.000000 2.067607 3.758367 4.807884 2.083352 2.594515 3.182588 1.105194 3.382275 2.174705 3.836130 3.350631 4.579503 5.254709 2.514794 5.809518 6.095315 2.098830 3.979619 4.778350 3.453580 0.000000 5.804185 5.996513 2.224069 3.907246 2.765099 5.118661 3.507095 3.487921 2.131853 2.217163 1.091824 4.675631 2.750247 5.195986 4.931377 4.150748 4.273182 2.825262 4.340619 7.211187 4.257852 0.000000 4.084326 2.279697 7.569287 2.754137 6.325000 5.193944 4.142877 2.175862 4.962908 3.457331 4.686541 1.090583 3.918659 2.745616 2.175556 3.442875 4.555758 7.461175 8.783631 4.810080 4.768661 5.626657 0.000000 6.884426 6.238132 4.570433 4.616822 5.092473 6.079128 4.885967 3.439982 4.049356 2.168997 2.703919 3.924240 1.095985 5.840693 3.436427 2.178366 5.415924 5.297612 6.801563 8.205396 5.862747 2.502209 5.014571 0.000000 4.306023 5.931351 3.218952 3.916827 1.022407 3.831064 2.531883 4.781865 2.084938 4.535795 3.359989 6.164517 5.805663 4.713748 7.132573 6.987151 3.045918 2.068995 2.538533 5.575267 2.287145 3.765004 6.634308 6.016634 0.000000 6.459032 4.630893 8.209288 4.670912 7.611356 6.738121 5.883191 3.430129 6.199589 3.932736 5.393575 2.168309 3.433436 5.076046 1.095132 2.181369 6.222508 8.465922 9.936663 7.266720 6.734454 6.010720 2.494342 4.346203 8.175375 0.000000 7.570023 6.200034 7.021613 5.370425 7.147815 7.120857 6.178377 3.926768 5.872023 3.452136 4.676006 3.447520 2.175100 6.262995 2.182042 1.094851 6.578343 7.618396 9.138369 8.668729 7.169341 4.847724 4.346827 2.512774 7.948040 2.517648 0.000000 7.297249 8.720203 2.759484 6.776535 3.200872 6.911694 5.603502 7.311308 4.499032 6.576782 5.130562 8.713621 7.486918 7.618380 9.396808 8.858094 6.231311 2.154260 1.103570 8.428271 5.423335 4.774811 9.375287 7.243802 3.320720 10.487553 9.615750 0.000000 7.607972 9.065215 2.763635 6.887650 3.194535 6.187982 5.561699 7.339402 4.482899 6.542548 5.110515 8.726741 7.389245 7.891963 9.353956 8.765033 5.774526 2.152923 1.103658 8.861908 5.573798 4.761011 9.426606 7.097885 3.308485 10.442196 9.488689 1.775951 0.000000 6.322092 8.049126 3.368637 6.084418 2.578461 5.607535 4.720965 6.851052 3.988191 6.365786 4.992852 8.256510 7.471480 6.849694 9.114525 8.775607 5.068963 2.217397 1.103919 7.439228 4.411322 4.973795 8.792114 7.426672 2.195021 10.186844 9.641818 1.795005 1.793309 0.000000 2.054257 3.785953 8.272018 4.361978 6.074460 5.613591 4.466283 5.724132 5.738825 6.765750 6.724968 6.281938 8.085454 3.313989 7.686256 8.492473 4.959011 7.368281 7.835116 1.099043 3.627498 7.683769 5.810376 8.920676 5.505784 8.272103 9.572298 8.288437 8.722043 7.176456 0.000000 2.128402 2.682265 8.828053 3.999126 6.729754 5.585719 4.615484 5.114819 6.024870 6.395928 6.746293 5.279991 7.558550 2.709068 6.649320 7.675451 4.998245 8.094172 8.827750 1.102239 4.150171 7.792349 4.570112 8.524890 6.360382 7.050312 8.709783 9.356725 9.667932 8.306566 1.815464 0.000000 2.131223 2.709703 8.270992 4.004283 6.334470 6.327794 4.611578 5.137800 5.739264 6.246752 6.433485 5.497263 7.434553 2.723058 6.822983 7.690871 5.468183 7.579289 8.281502 1.102492 3.984198 7.372595 4.976828 8.316900 6.023092 7.327818 8.723359 8.616892 9.242409 7.821235 1.817149 1.799005 0.000000 C14H13N3O3 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 0 258.16809999999987 AuxInfo=1/0/N:19,20,16,15,13,12,11,17,18,10,9,8,7,14,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,14.3,15.1,18.1,19.1/rA:33OO1O1NNN1CC3C3C3C3C3C3C3C3C3C2C3CCHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s8;s9s10;s8;s10;s1s2s4;s12;s13s15;s6s7;s3s5;s18;s1;s7;s11;s12;s13;s5;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014116 0.2746320 0.1917374 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= 10731 NPrTT= 55737 LenC2= 9509 LenP2D= 30890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.55D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -929.587795586915 -929.019382998810 0.568412588105 -929.686513605254 -0.667130606444 -930.004782255513 -0.318268650259 -930.010041490913 -0.005259235400 -930.029443732590 -0.019402241677 -930.031743134352 -0.002299401761 -930.032020488196 -0.000277353844 -930.032057971451 -0.000037483256 -930.032061940220 -0.000003968768 -930.032018073301 0.000043866919 -930.032017603882 0.000000469418 -930.032018519151 -0.000000915268 -930.032018562766 -0.000000043616 -930.032018619755 -0.000000056989 -930.032018626369 -0.000000006613 -930.032018626731 -0.000000000362 -930.032018626727 0.000000000003 -930.032018626778 -0.000000000050 -930.032018627 19 9.255971606279e+02 -5.139145835954e+03 1.798644940070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858050. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 6.08D+02 1.90D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.88D+02 3.60D+00. 99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.04D+00 9.43D-02. 99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 8.94D-04 3.42D-03. 82 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.13D-07 2.66D-05. 15 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 8.52D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.68D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.314 26.653 218.554 0.936 -4.572 113.278 454.211 60.306 421.801 -0.277 -18.482 203.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2625.600S 2018-04-17T22:59:13.000+02:00 -18.82518 -18.76825 -18.75526 -14.07767 -14.06849 -14.03275 -10.06747 -10.02599 -10.01518 -9.97744 -9.96579 -9.96357 -9.96311 -9.92910 -9.92046 -9.91635 -9.91231 -9.91164 -9.91084 -9.90992 -1.03199 -0.97074 -0.94873 -0.91380 -0.88305 -0.85081 -0.78892 -0.76143 -0.71614 -0.69708 -0.69522 -0.66635 -0.64767 -0.60236 -0.59280 -0.56031 -0.53246 -0.52961 -0.50995 -0.49952 -0.48934 -0.46865 -0.44505 -0.43846 -0.43347 -0.42134 -0.42051 -0.41140 -0.39996 -0.39704 -0.38901 -0.38149 -0.37651 -0.36690 -0.36152 -0.35906 -0.34491 -0.33282 -0.32647 -0.31991 -0.31826 -0.31238 -0.30550 -0.29540 -0.27875 -0.27067 -0.25902 -0.24656 -0.22242 -0.21541 -0.19366 -0.08685 -0.05372 -0.04203 -0.03427 -0.02712 -0.01273 0.01410 0.01784 0.03060 0.07135 0.07612 0.08568 0.09411 0.10400 0.10728 0.11530 0.12736 0.13199 0.13474 0.13773 0.14112 0.15079 0.15278 0.15931 0.16261 0.16711 0.17638 0.17759 0.19251 0.19876 0.20407 0.21475 0.21989 0.22960 0.23517 0.23730 0.24357 0.24705 0.25242 0.25824 0.26989 0.27659 0.28048 0.28603 0.29009 0.30083 0.30327 0.31297 0.31874 0.32206 0.33986 0.34089 0.35159 0.35815 0.36206 0.36782 0.37381 0.37651 0.38459 0.39589 0.40056 0.40773 0.42041 0.42767 0.43157 0.45299 0.45620 0.45664 0.47465 0.48399 0.49633 0.49823 0.50197 0.51175 0.52663 0.53489 0.55067 0.56389 0.57705 0.59467 0.60831 0.61605 0.62961 0.64387 0.65043 0.66011 0.67372 0.69092 0.71805 0.72024 0.73863 0.74562 0.75667 0.76296 0.78504 0.79477 0.80296 0.81863 0.81984 0.84182 0.85236 0.89176 0.89523 0.92270 0.92731 0.94131 0.96442 0.97782 0.99105 1.00099 1.01671 1.02923 1.03930 1.04534 1.05422 1.06218 1.09324 1.12583 1.14575 1.15583 1.17433 1.18805 1.21419 1.22915 1.24180 1.29478 1.31596 1.35210 1.38992 1.44969 1.46180 1.53042 1.64898 1.65643 1.72338 22.28266 22.37973 22.39187 22.47332 22.49427 22.54505 22.57014 22.58169 22.59623 22.60169 22.66994 22.68158 22.74392 22.77860 31.45476 31.48133 31.51337 41.49214 41.52322 41.53801 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 O O O N N N 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 -0.331338 -0.254724 -0.246660 -0.299911 -0.428384 0.012837 -0.308432 0.255929 0.438744 0.355627 -0.459759 -0.322542 -0.398990 0.274934 -0.239102 -0.257868 -0.144614 0.229790 -0.781277 -0.484202 0.306422 0.318744 0.282073 0.241725 0.309910 0.231012 0.231805 0.261163 0.264214 0.215064 0.232326 0.249560 0.245924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N C C C C C C C C C C C C C C -0.331338 -0.254724 -0.246660 -0.299911 -0.118474 0.012837 -0.002010 0.255929 0.438744 0.355627 -0.141015 -0.040469 -0.157266 0.274934 -0.008090 -0.026063 -0.144614 0.229790 -0.040835 0.243609 0.00000 -5.10198466e-01 -1.56894105e+00 -7.73272444e-01 2.45313991e+02 2.66530243e+01 2.18554441e+02 9.35696020e-01 -4.57226180e+00 1.13278467e+02 -7.6428 -6.2128 -3.9314 -0.0008 -0.0007 0.0005 24.6243 43.5447 52.6272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5873 43.5346 52.6248 54.5068 64.8446 71.3433 86.2249 98.1360 105.4175 139.7115 155.1584 174.7629 207.4416 252.4322 274.0441 291.5946 307.7196 336.6716 356.7515 388.7607 399.6070 465.6741 475.0290 482.9197 500.2704 555.2783 572.5925 590.1537 595.9037 612.4910 623.9673 687.8234 694.3201 722.6502 740.7375 761.6139 775.7335 827.0826 866.3963 900.8930 903.1683 926.5729 929.2522 951.8834 957.4830 985.7641 1000.2969 1014.5075 1039.2106 1043.4803 1107.3891 1114.9106 1119.8249 1146.1595 1171.4074 1178.5151 1210.3791 1228.4653 1239.6396 1280.9838 1286.5917 1295.5589 1337.9865 1374.4559 1389.6933 1391.7559 1428.8161 1446.7260 1447.8324 1450.4544 1467.9160 1469.8952 1487.5750 1492.7706 1580.7364 1608.2802 1624.4541 1650.3002 1668.0519 2183.3049 2996.4425 3009.1690 3023.3952 3098.3799 3098.7153 3114.5782 3132.2068 3144.8504 3149.9787 3165.7632 3184.1844 3201.8717 3531.9820 6.0369 1.6464 2.9153 3.4207 2.2309 2.2705 2.5593 5.2653 4.6814 3.9760 4.4225 4.6023 4.9308 7.3877 4.8359 6.1308 4.6306 4.9880 5.9200 5.5225 8.6310 3.5561 5.3596 5.2700 5.3370 3.8656 5.3407 2.2469 1.5354 6.1693 5.4171 8.0599 7.5721 5.8846 4.2602 1.2810 5.2509 6.1380 1.4087 4.5041 5.0463 2.8421 1.9388 1.5721 2.9030 1.3337 1.8771 7.9403 1.6277 2.3175 3.1762 2.3962 1.2787 1.4808 1.7970 1.0926 2.4639 2.6123 1.5596 2.1909 2.2187 1.9478 2.0794 1.7724 6.5311 1.2171 1.1901 2.5603 1.0451 1.0499 1.0542 1.0947 2.7194 2.0491 6.6567 6.5019 5.4753 10.5251 6.1825 12.5689 1.0363 1.0293 1.0821 1.1004 1.0981 1.1052 1.0867 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