Gaussian 09 GINC-KIMIK2034 CBGUSER 000278078 EM64L-G09RevD.01 25-Mar-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 278.20079999999984 0 1 AuxInfo=1/0/N:22,21,15,17,7,14,6,11,13,19,20,10,8,9,12,18,16,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:39OONN1N1CCC3CC3C3C3C3C3C3C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;;s3;s3;s9s10;s8;s9s11;s8;s1s13;s15;s2s16s17;s4s9;s5s12;s1;s2;s6;s6;s7;s7;s9;s10;s11;s13;s14;s15;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30697.inp" -scrdir="/scratch/" chk=000278078.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 000278078 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 21 21 21 22 22 22 16 21 18 22 6 10 11 19 20 7 23 24 8 25 26 13 15 12 14 19 27 12 28 14 29 20 16 30 31 17 32 18 18 33 34 35 36 37 38 39 1.3842 1.455 1.3911 1.4556 1.4843 1.3973 1.4214 1.1541 1.1576 1.5399 1.1147 1.115 1.5038 1.1099 1.1104 1.4018 1.4033 1.5146 1.5085 1.4727 1.1294 1.3634 1.0983 1.3453 1.0943 1.4217 1.4003 1.0887 1.0877 1.3967 1.0886 1.4138 1.3989 1.0904 1.0934 1.0964 1.0954 1.0933 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 16 18 6 6 10 3 3 3 7 7 23 6 6 6 8 8 25 7 7 13 12 12 12 14 14 19 3 3 12 3 3 14 9 9 10 8 8 16 9 9 11 8 8 17 1 1 13 15 15 18 2 2 16 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 21 22 10 11 11 7 23 24 23 24 24 8 25 26 25 26 26 13 15 15 14 19 27 19 27 27 12 28 28 14 29 29 10 20 20 16 30 30 11 31 31 17 32 32 13 18 18 18 33 33 16 17 17 34 35 36 35 36 36 37 38 39 38 39 39 115.13 113.308 119.7711 119.4136 119.1578 111.9243 109.2506 108.9761 110.3003 110.3048 105.8943 110.0318 110.3989 110.3924 110.7871 110.527 104.5944 119.7221 120.1642 120.1071 111.3779 110.0179 109.164 108.7727 109.3497 108.0949 121.6099 116.6646 121.7189 121.4786 115.5744 122.9418 122.2772 117.1789 120.5438 119.6559 121.5061 118.837 122.8361 115.5727 121.5766 120.4507 120.1818 119.3635 115.6953 124.0984 120.0273 119.7188 121.1403 119.1409 122.5545 117.3033 120.0115 108.7013 111.3544 102.0951 111.211 111.4203 111.6914 109.4297 110.5025 102.1644 111.3755 111.2711 111.7234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 4 5 4 5 19 20 19 20 9 12 9 12 5 4 5 4 -1 -1 -2 -2 180.4812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3057 179.9381 179.4752 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 21 21 16 16 16 22 22 18 18 18 10 10 10 11 11 11 6 6 11 11 6 6 10 10 3 3 3 23 23 23 24 24 24 6 6 25 25 26 26 7 7 15 15 7 7 13 13 14 14 19 19 27 27 12 12 19 19 27 27 3 3 28 28 3 3 29 29 8 8 30 30 8 8 32 32 1 1 13 13 15 15 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 21 21 21 18 18 22 22 22 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 15 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 18 34 35 36 16 17 37 38 39 7 23 24 7 23 24 12 28 12 28 14 29 14 29 8 25 26 8 25 26 8 25 26 13 15 13 15 13 15 16 30 16 30 17 32 17 32 10 20 10 20 10 20 11 31 11 31 11 31 9 20 9 20 9 31 9 31 1 18 1 18 18 33 18 33 2 17 2 17 2 16 2 16 -128.0136 56.8644 72.1875 -50.6648 -169.9821 71.9572 -112.2047 66.0912 -56.9012 -175.9031 -83.0549 39.4043 154.6714 82.1537 -155.3872 -40.12 173.7984 -7.1186 8.552 -172.365 -174.0439 6.7629 -8.7441 172.0626 -179.5373 57.8737 -57.2802 58.6038 -63.9852 -179.1391 -58.0257 179.3854 64.2315 85.9567 -93.1159 -151.6835 29.2439 -36.2208 144.7066 -179.8722 0.4962 -0.799 179.5693 -179.3699 -0.1036 1.5611 -179.1726 -9.2666 170.6817 111.4257 -68.626 -130.1126 49.8358 9.123 -172.2521 -112.2973 66.3276 129.8601 -51.515 0.9376 -179.0091 -178.099 1.9543 -0.6648 -179.2088 178.4681 -0.0759 -176.1189 -0.784 3.5226 178.8575 -0.7136 179.2121 -179.9858 -0.0601 -7.7203 176.5508 177.3573 1.6284 -176.824 -0.8749 3.2488 179.1979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11075 LenP2D= 35075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00238 0.00554 0.00699 0.00745 0.00928 0.01186 0.01305 0.01480 0.01517 0.01681 0.01844 0.01892 0.01936 0.01999 0.02059 0.02068 0.02082 0.02102 0.02116 0.02184 0.02204 0.02298 0.03765 0.03958 0.04219 0.05162 0.05267 0.05404 0.05652 0.06412 0.06960 0.08272 0.08427 0.08925 0.09470 0.10039 0.10046 0.10196 0.10649 0.10673 0.12680 0.12892 0.14877 0.15938 0.15962 0.15988 0.15996 0.15997 0.15999 0.16005 0.16041 0.16131 0.16262 0.16819 0.17339 0.21488 0.21893 0.22065 0.22353 0.22553 0.23398 0.23527 0.24271 0.24381 0.24748 0.24783 0.24979 0.25658 0.25802 0.28287 0.30309 0.30688 0.30898 0.31910 0.32083 0.32219 0.32568 0.32613 0.33012 0.33884 0.34165 0.34195 0.34202 0.34246 0.34309 0.34337 0.34432 0.34616 0.34773 0.34975 0.34991 0.35106 0.35475 0.38042 0.39133 0.40761 0.41663 0.42303 0.43041 0.44339 0.44961 0.45356 0.45878 0.46309 0.47682 0.50103 0.50591 0.55214 1.11977 1.30738 RFO step: Lambda=-1.04426526D-06. 1 2 3 0.00161489 0.00000280 0.00000000 0.00000201 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.67163 2.80288 2.67135 2.80356 2.79762 2.61832 2.66732 2.25572 2.26728 2.94257 2.08733 2.08848 2.87422 2.09059 2.09068 2.67740 2.68114 2.91594 2.89312 2.82454 2.09560 2.60987 2.06656 2.57192 2.06627 2.69473 2.66564 2.07185 2.06483 2.66717 2.07237 2.69457 2.66716 2.06868 2.09083 2.08727 2.07943 2.09057 2.08792 2.07944 2.00486 2.00180 2.10794 2.09498 2.06305 1.97725 1.89544 1.89458 1.91376 1.91302 1.86641 1.94128 1.89645 1.89701 1.92918 1.92892 1.86908 2.10431 2.10937 2.06837 1.91484 1.94282 1.91332 1.91928 1.92167 1.85110 2.15115 2.02885 2.10288 2.14400 2.01379 2.12520 2.11586 2.06938 2.09755 2.11579 2.11460 2.05280 2.13391 2.05872 2.08906 2.10647 2.09097 2.08542 2.05867 2.13392 2.08956 2.10351 2.11947 2.06005 2.13477 2.06631 2.08151 1.91909 1.93879 1.83812 1.91578 1.91886 1.93201 1.91901 1.93852 1.83841 1.91634 1.91892 1.93143 3.16306 3.13087 3.12192 3.10656 -2.09177 1.09880 1.12128 -1.00293 -3.09538 1.12178 -2.05722 1.12041 -1.00427 -3.09606 -1.53057 0.60018 2.62344 1.40921 -2.74322 -0.71997 3.07382 -0.04141 0.13044 -2.98479 -3.08318 0.03809 -0.13828 2.98299 -3.13107 1.02469 -1.00359 1.03162 -1.09581 -3.12409 -1.01222 -3.13964 1.11526 1.52179 -1.56804 -2.65310 0.54026 -0.58704 2.60632 -3.10201 0.03962 -0.01099 3.13065 3.12128 -0.04769 0.03041 -3.13856 -0.27333 2.89816 1.85508 -1.25661 -2.38559 0.78590 0.26852 -2.93213 -1.87390 1.20864 2.37573 -0.82491 0.09191 -3.08006 -3.07712 0.03409 -0.07987 3.12177 3.08332 0.00178 -3.12324 -0.02933 0.01831 3.11222 -0.00925 3.11297 -3.12355 -0.00134 -0.03723 -3.14110 -3.12901 0.05031 -3.13671 -0.03136 0.02361 3.12896 -0.00003 -0.00004 0.00000 -0.00007 0.00003 -0.00004 -0.00004 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00007 -0.00004 -0.00005 -0.00006 0.00001 0.00004 0.00001 0.00002 -0.00002 0.00001 -0.00009 -0.00005 -0.00001 -0.00002 -0.00008 -0.00002 0.00007 -0.00006 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00012 -0.00006 -0.00002 0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00011 -0.00003 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00003 0.00003 -0.00029 0.00014 0.00035 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00011 0.00019 0.00015 -0.00007 -0.00003 -0.00002 -0.00009 -0.00010 0.00023 -0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00008 0.00000 -0.00002 -0.00007 0.00005 -0.00001 0.00006 -0.00003 0.00006 -0.00002 0.00009 0.00004 0.00000 0.00003 0.00009 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00005 -0.00020 0.00008 0.00006 0.00001 0.00008 -0.00002 -0.00003 -0.00002 -0.00006 0.00006 -0.00001 -0.00004 -0.00010 0.00009 0.00009 -0.00005 -0.00002 -0.00001 0.00003 0.00006 -0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00005 0.00003 -0.00008 0.00002 0.00005 -0.00007 0.00009 0.00006 -0.00013 0.00000 -0.00004 0.00004 0.00013 0.00004 -0.00015 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00006 -0.00006 -0.00001 0.00008 -0.00009 -0.00001 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-0.00016 -0.00085 -0.00028 0.00031 0.00019 0.00042 0.00030 0.00048 0.00119 -0.00010 0.00060 0.00000 -0.00068 0.00011 -0.00056 2.67156 2.80265 2.67111 2.80332 2.79776 2.61833 2.66732 2.25583 2.26741 2.94229 2.08740 2.08854 2.87424 2.09060 2.09065 2.67724 2.68110 2.91589 2.89312 2.82447 2.09568 2.60979 2.06662 2.57182 2.06631 2.69453 2.66557 2.07183 2.06478 2.66698 2.07232 2.69464 2.66711 2.06869 2.09083 2.08724 2.07937 2.09056 2.08787 2.07940 2.00506 2.00206 2.10778 2.09492 2.06302 1.97707 1.89549 1.89460 1.91382 1.91315 1.86635 1.94126 1.89649 1.89714 1.92905 1.92880 1.86921 2.10439 2.10936 2.06831 1.91473 1.94274 1.91332 1.91920 1.92172 1.85133 2.15109 2.02889 2.10289 2.14397 2.01379 2.12524 2.11570 2.06928 2.09780 2.11582 2.11466 2.05271 2.13373 2.05869 2.08923 2.10650 2.09095 2.08541 2.05852 2.13403 2.08963 2.10362 2.11950 2.05991 2.13497 2.06630 2.08130 1.91904 1.93886 1.83835 1.91570 1.91877 1.93195 1.91884 1.93870 1.83867 1.91629 1.91883 1.93130 3.16325 3.12710 3.12429 3.11054 -2.09178 1.09821 1.12274 -1.00138 -3.09393 1.12356 -2.05616 1.12296 -1.00168 -3.09356 -1.52903 0.60170 2.62492 1.40921 -2.74324 -0.72002 3.07276 -0.04215 0.13089 -2.98403 -3.08220 0.03890 -0.13881 2.98229 -3.13135 1.02456 -1.00396 1.03136 -1.09592 -3.12443 -1.01251 -3.13978 1.11489 1.52201 -1.56774 -2.65294 0.54050 -0.58688 2.60655 -3.10215 0.03961 -0.01120 3.13056 3.12135 -0.04773 0.03054 -3.13853 -0.27530 2.89657 1.85288 -1.25843 -2.38756 0.78431 0.27042 -2.93093 -1.87176 1.21007 2.37760 -0.82375 0.09283 -3.07953 -3.07653 0.03429 -0.08065 3.12172 3.08272 0.00190 -3.12397 -0.02950 0.01746 3.11194 -0.00893 3.11315 -3.12313 -0.00104 -0.03675 -3.13991 -3.12911 0.05092 -3.13672 -0.03204 0.02373 3.12840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000043 0.009359 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.808942e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 21 21 21 22 22 22 16 21 18 22 6 10 11 19 20 7 23 24 8 25 26 13 15 12 14 19 27 12 28 14 29 20 16 30 31 17 32 18 18 33 34 35 36 37 38 39 1.4138 1.4832 1.4136 1.4836 1.4804 1.3856 1.4115 1.1937 1.1998 1.5571 1.1046 1.1052 1.521 1.1063 1.1063 1.4168 1.4188 1.543 1.531 1.4947 1.1089 1.3811 1.0936 1.361 1.0934 1.426 1.4106 1.0964 1.0927 1.4114 1.0966 1.4259 1.4114 1.0947 1.1064 1.1045 1.1004 1.1063 1.1049 1.1004 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 16 18 6 6 10 3 3 3 7 7 23 6 6 6 8 8 25 7 7 13 12 12 12 14 14 19 3 3 12 3 3 14 9 9 10 8 8 16 9 9 11 8 8 17 1 1 13 15 15 18 2 2 16 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 21 22 10 11 11 7 23 24 23 24 24 8 25 26 25 26 26 13 15 15 14 19 27 19 27 27 12 28 28 14 29 29 10 20 20 16 30 30 11 31 31 17 32 32 13 18 18 18 33 33 16 17 17 34 35 36 35 36 36 37 38 39 38 39 39 114.8703 114.6947 120.7763 120.0334 118.2043 113.2878 108.6009 108.5517 109.6505 109.6077 106.9375 111.2274 108.6587 108.6907 110.5338 110.5192 107.0904 120.5683 120.8582 118.5089 109.7122 111.3153 109.6252 109.9668 110.1036 106.0603 123.2518 116.2447 120.4862 122.8423 115.3818 121.7653 121.2301 118.567 120.1807 121.2258 121.1575 117.6167 122.2639 117.956 119.6942 120.6917 119.804 119.4859 117.9531 122.2647 119.7231 120.5222 121.4366 118.0322 122.3133 118.3907 119.2618 109.9557 111.0846 105.3167 109.7659 109.9427 110.6959 109.951 111.0688 105.3332 109.7983 109.9461 110.663 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 4 5 4 19 20 19 9 12 9 5 4 5 -1 -1 -2 181.23 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001 179.3856 178.8729 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 21 21 16 16 16 22 22 18 18 18 10 10 10 11 11 11 6 6 11 11 6 6 10 10 3 3 3 23 23 23 24 24 24 6 6 25 25 26 26 7 7 15 15 7 7 13 13 14 14 19 19 27 27 12 12 19 19 27 27 3 3 28 28 3 3 29 29 8 8 30 30 8 8 32 32 1 1 13 13 15 15 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 16 16 21 21 21 18 18 22 22 22 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 15 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 18 34 35 36 16 17 37 38 39 7 23 24 7 23 24 12 28 12 28 14 29 14 29 8 25 26 8 25 26 8 25 26 13 15 13 15 13 15 16 30 16 30 17 32 17 32 10 20 10 20 10 20 11 31 11 31 11 31 9 20 9 20 9 31 9 31 1 18 1 18 18 33 18 33 2 17 2 17 2 16 2 -119.8495 62.9565 64.2446 -57.4635 -177.352 64.2733 -117.8702 64.1947 -57.5405 -177.391 -87.695 34.3879 150.3121 80.7419 -157.1752 -41.2511 176.117 -2.3723 7.4736 -171.0158 -176.6533 2.1821 -7.9227 170.9128 -179.3972 58.7101 -57.5016 59.1072 -62.7854 -178.9971 -57.9958 -179.8884 63.8999 87.1922 -89.8418 -152.0112 30.9547 -33.6348 149.3311 -177.7323 2.2701 -0.6296 179.3728 178.8361 -2.7325 1.7422 -179.8264 -15.6609 166.0522 106.2884 -71.9985 -136.6845 45.0286 15.3848 -167.9986 -107.3665 69.2501 136.1194 -47.264 5.2661 -176.4744 -176.3062 1.9533 -4.5762 178.8643 176.6613 0.1018 -178.9486 -1.6807 1.0491 178.317 -0.5298 178.3598 -178.9662 -0.0765 -2.1331 -179.9715 -179.2789 2.8827 -179.7204 -1.7969 1.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:22,21,15,17,7,14,6,11,13,19,20,10,8,9,12,18,16,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:39OONN1N1CCC3CC3C3C3C3C3C3C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;;s3;s3;s9s10;s8;s9s11;s8;s1s13;s15;s2s16s17;s4s9;s5s12;s1;s2;s6;s6;s7;s7;s9;s10;s11;s13;s14;s15;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942687 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3.434432 6.905925 1.096648 3.922221 2.172187 3.439274 8.260913 6.683728 6.134671 5.579079 3.069533 4.133179 2.510033 3.746439 7.894713 4.170540 5.886907 4.359205 7.802251 0.000000 4.636423 2.612911 6.805926 11.370185 9.824765 5.451385 4.746651 3.458967 9.613712 7.219043 7.865071 8.553441 3.910296 9.114449 2.191370 3.429912 1.094701 2.154687 10.549617 9.158341 5.129229 3.677218 5.018197 5.714889 4.819334 5.555288 10.317695 6.576445 7.745759 5.005911 9.934056 2.522216 0.000000 2.131729 3.748638 7.135287 11.059645 11.768137 5.820351 5.735885 4.636754 9.889135 8.293251 7.464783 9.547456 3.500557 8.782241 5.081877 2.756184 4.614884 3.507374 10.486031 10.720654 1.106419 4.417775 5.953282 5.052917 6.699872 5.927343 10.765352 8.289310 6.738095 3.580852 9.178902 6.099983 5.384877 0.000000 2.144446 2.406072 8.188788 12.426248 12.573147 6.763730 6.390936 5.016236 11.064215 9.220527 8.689875 10.543095 3.991913 10.040409 5.049451 2.722456 4.128352 2.836090 11.778876 11.604605 1.104533 2.914457 6.762573 6.215028 7.186408 6.688489 11.899528 9.043979 8.040725 4.418800 10.517333 6.065706 4.647335 1.808511 0.000000 2.067133 3.914382 8.497561 12.542354 13.168632 7.200648 6.822881 5.641105 11.204559 9.689462 8.709212 10.922497 4.332201 10.001795 6.076203 3.331797 5.417386 4.062688 11.906928 12.114566 1.100385 3.953664 7.449501 6.490333 7.744885 6.839703 11.997188 9.709899 7.885012 4.315519 10.297757 7.158027 6.127337 1.807079 1.813812 0.000000 3.777172 2.131882 8.955553 13.710716 12.564150 7.591812 6.512857 5.086827 11.740666 9.687875 9.620901 10.972226 4.617685 10.895039 4.599276 3.520090 3.476619 2.752941 12.813400 11.780426 4.423446 1.106283 7.596640 7.578898 6.809796 6.803119 12.340420 9.306636 9.158764 5.383205 11.465028 5.366144 3.546946 5.319352 3.950769 4.907295 0.000000 2.433425 2.144833 8.778476 13.399967 12.891527 7.400074 6.477363 5.054832 11.582475 9.721753 9.257941 11.005310 4.126793 10.561636 4.982234 2.846032 3.978665 2.720066 12.566143 11.985618 2.930842 1.104881 7.541344 7.131602 7.043808 6.616417 12.240194 9.504793 8.626853 4.637187 11.017108 5.964281 4.407231 3.965342 2.657167 3.195837 1.809045 0.000000 3.927191 2.067668 9.876819 14.505272 13.716238 8.436670 7.597461 6.093271 12.761628 10.691755 10.535578 12.026520 5.418602 11.864017 5.623049 4.068304 4.328220 3.330576 13.704439 12.893646 3.944977 1.100392 8.361753 8.240255 8.046817 7.935157 13.460813 10.316970 10.004719 6.120185 12.418692 6.457211 4.317249 4.890750 3.171606 4.273266 1.807010 1.813744 0.000000 0.7620419 0.0892457 0.0827270 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= 237 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11005 LenP2D= 34764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.28D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -971.028057308633 -971.038360092098 -0.010302783465 -971.197987966465 -0.159627874367 -970.828558652176 0.369429314289 -971.286062881648 -0.457504229472 -971.311781047470 -0.025718165822 -971.312806118485 -0.001025071016 -971.313196446879 -0.000390328394 -971.313220490349 -0.000024043470 -971.313311546553 -0.000091056203 -971.313305914839 0.000005631714 -971.313312482599 -0.000006567760 -971.313312486017 -0.000000003418 -971.313312589737 -0.000000103720 -971.313312603429 -0.000000013692 -971.313312603820 -0.000000000391 -971.313312603869 -0.000000000050 -971.313312603883 -0.000000000014 -971.313312604 18 9.674913803819e+02 -5.433659276863e+03 1.908828931521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.68723818e+00 -8.99672738e-01 -8.68964933e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004267888 -0.002404325 -0.008924051 0.003697010 0.000552668 0.009674793 0.004678699 0.002527904 0.001634175 -0.059244659 -0.031258484 0.058886440 -0.054079717 0.074376211 0.002973506 -0.006213418 -0.002987871 0.005942834 -0.002925648 0.002086718 -0.008871095 -0.008418454 0.000036126 -0.007081339 -0.008849933 0.001014710 -0.013050665 0.015436279 -0.009975520 0.005075225 0.011747551 0.007642129 0.009365736 -0.006391623 0.011836811 -0.002882666 -0.000077676 0.004934797 0.000925619 -0.005817883 -0.007544061 -0.009670255 -0.002617300 0.006327565 0.001355293 -0.007973493 0.000583957 -0.006180098 -0.001049307 0.003552101 0.002696462 -0.006281037 0.002819009 0.006273467 0.046861452 0.027615771 -0.054614700 0.052615346 -0.067339536 -0.002029772 0.008019175 -0.007736802 -0.004440983 0.009317590 -0.000320209 0.007096975 -0.001534463 -0.002456639 -0.005246730 -0.002604064 0.004587236 -0.002947228 -0.000283974 -0.000748357 0.004302740 -0.000491262 -0.001806621 0.004088968 0.001779159 -0.003093764 0.010545968 -0.001022383 -0.003263051 -0.001448156 -0.000563284 0.000858934 0.000408842 -0.000306488 -0.003900074 -0.002004046 0.002576003 -0.004384936 -0.001625129 -0.003815557 0.003783749 -0.000702293 0.002590124 0.001381466 0.001326458 -0.001692292 -0.004095746 0.007925871 0.002722886 0.001012913 0.003938476 0.005110354 -0.004800777 0.006313544 0.001285669 0.004984264 -0.007142859 0.002026925 -0.004374831 -0.005813460 0.007521808 -0.000023436 -0.006075861 0.074376211 0.016744369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.330442797391 -971.330504909878 -0.000062112487 -971.330505225599 -0.000000315721 -971.330505495781 -0.000000270183 -971.330505964872 -0.000000469090 -971.330506000889 -0.000000036018 -971.330506001636 -0.000000000747 -971.330506001895 -0.000000000259 -971.330506001923 -0.000000000028 -971.330506001960 -0.000000000037 -971.330506002 10 9.664716186667e+02 -5.393775204203e+03 1.889494990005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794583 -18.793151 -14.076684 -14.016802 -14.011913 -9.980328 -9.979862 -9.975607 -9.973969 -9.971018 -9.968920 -9.957766 -9.951807 -9.950782 -9.948713 -9.947123 -9.935480 -9.934131 -9.930428 -9.922711 -9.922365 -9.922302 -0.976407 -0.956308 -0.926498 -0.840567 -0.832562 -0.798124 -0.782993 -0.738861 -0.737943 -0.698426 -0.693251 -0.657403 -0.642731 -0.633760 -0.619600 -0.596660 -0.568453 -0.535718 -0.525647 -0.515849 -0.486792 -0.482120 -0.466865 -0.462716 -0.458626 -0.450276 -0.428886 -0.426877 -0.421990 -0.418552 -0.409164 -0.401382 -0.400138 -0.389144 -0.388365 -0.383767 -0.369774 -0.358023 -0.350080 -0.343818 -0.333502 -0.331636 -0.322965 -0.310701 -0.304441 -0.303809 -0.299261 -0.297164 -0.292033 -0.287809 -0.264881 -0.259417 -0.243413 -0.222603 -0.213696 -0.195410 -0.089497 -0.054929 -0.052715 -0.027145 -0.025572 -0.007644 -0.002950 0.019016 0.040416 0.044670 0.047564 0.059310 0.072571 0.075284 0.085642 0.089485 0.092483 0.099515 0.105147 0.116086 0.120109 0.123215 0.127273 0.131616 0.135655 0.139709 0.146394 0.149956 0.151485 0.154950 0.163143 0.165331 0.170998 0.174006 0.185828 0.195110 0.196489 0.200606 0.208662 0.214357 0.222728 0.225270 0.233015 0.241440 0.247815 0.251477 0.257573 0.265026 0.271696 0.275604 0.284599 0.290319 0.293671 0.297867 0.303587 0.309366 0.314604 0.321589 0.325331 0.329278 0.332606 0.338649 0.347606 0.349289 0.358764 0.364838 0.372689 0.383023 0.384456 0.389343 0.392158 0.401209 0.407023 0.413338 0.423957 0.425558 0.437659 0.441182 0.443732 0.456332 0.465534 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13233 0.85941 0.94070 0.91689 1.21629 1.11691 1.09168 0.37061 0.31706 0.34343 1.13234 0.85941 0.94084 0.91631 0.95742 1.35501 1.11230 0.17566 0.47948 0.37004 1.15912 0.83117 0.82286 0.68569 0.97429 1.00000 1.12860 0.06958 0.07424 0.33825 1.16046 0.82960 0.95620 0.74950 0.90623 0.85399 0.94284 0.19850 0.21352 0.19040 1.16044 0.82963 0.95259 0.76575 0.88997 0.97097 0.84081 0.19523 0.18408 0.23669 1.17436 0.81419 0.73713 0.65577 0.75115 0.96410 0.91121 0.03835 0.24905 0.13385 1.17426 0.81413 0.72256 0.69598 0.86724 0.93154 0.87955 0.08036 0.26498 0.14082 1.17438 0.81399 0.75231 0.39945 0.88783 0.90248 0.79429 -0.15997 -0.27155 0.14183 1.17427 0.81409 0.72529 0.67621 0.88922 0.86939 0.89196 0.07111 0.01947 0.12745 1.17438 0.81407 0.76104 0.50989 0.90878 0.87494 0.80716 0.07850 0.15839 0.21475 1.17439 0.81425 0.76361 0.42207 0.95891 0.83463 0.80361 0.07150 0.10625 0.17733 1.17420 0.81424 0.73557 0.38329 0.89348 0.85471 0.89270 -0.10630 -0.12665 0.17392 1.17435 0.81396 0.74666 0.58086 0.89805 0.92324 0.80649 0.14336 0.20300 0.25298 1.17434 0.81424 0.74148 0.52349 0.88210 0.88389 0.84521 -0.00348 0.15245 0.23456 1.17437 0.81406 0.74889 0.56146 0.91237 0.91207 0.79262 0.14407 0.12505 0.22919 1.17442 0.81393 0.76630 0.33683 0.88275 0.80995 0.84576 -0.03136 0.00099 0.17553 1.17438 0.81403 0.75137 0.55419 0.91290 0.91378 0.79169 0.03264 0.15769 0.23430 1.17442 0.81395 0.76490 0.35542 0.77814 0.92673 0.83452 -0.02552 0.01284 0.18622 1.17471 0.81373 0.78878 0.34720 0.82838 0.80509 0.85757 0.17718 0.20066 0.15407 1.17457 0.81369 0.78341 0.34440 0.84853 0.89401 0.79540 0.23158 0.17427 0.22139 1.17438 0.81431 0.74680 0.69787 0.92092 0.93272 0.77230 0.18610 0.17729 0.10793 1.17438 0.81432 0.74678 0.69772 0.83220 0.97609 0.81733 0.14038 0.19917 0.13189 0.51348 0.24247 0.51361 0.23980 0.51241 0.25496 0.51281 0.25572 0.50718 0.21572 0.51297 0.21466 0.51442 0.24040 0.51158 0.23297 0.51125 0.25094 0.51549 0.24809 0.51084 0.23674 0.51275 0.26510 0.50945 0.23390 0.51375 0.25310 0.51256 0.26203 0.50983 0.23665 0.51380 0.25299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.305321 -0.298808 -0.083805 -0.001231 -0.026165 -0.429149 -0.571410 0.564949 -0.258477 -0.301913 -0.126546 0.310842 -0.542961 -0.248260 -0.414150 0.224903 -0.336983 0.178383 -0.147361 -0.281253 -0.530614 -0.530243 0.244058 0.246590 0.232625 0.231470 0.277099 0.272368 0.245183 0.255457 0.237805 0.236424 0.252419 0.222150 0.256643 0.233148 0.225401 0.253525 0.233209 0.00000 3.60789896e+00 -9.09536163e-01 -9.62301128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1704 -2.3118 -2.4459 9.7684 -172.8013 -133.3832 -133.1250 7.8895 18.1704 3.3005 -26.3648 13.0533 13.3115 7.8895 18.1704 3.3005 556.6990 -26.9642 -9.1591 96.8032 -70.6659 -132.1995 -1.8044 3.1107 -5.0442 -56.3713 -15851.2562 -1651.8392 -453.1830 143.4195 626.6085 183.0487 21.2963 18.1020 1.3666 -3133.6254 -2635.3219 -341.9248 52.0534 110.5972 -40.8810 0 -971.330506 4.886E-9 6.274E-5 -19.6015842,9.7048369,9.8967474,5.8656611,13.5092569,2.4538674 C01 [X(C17H17N3O2)] 3.607899 -0.9095362 -0.9623011 @ -0.000100912 -0.000016186 0.000108442 0.000050604 0.000032365 -0.000056524 -0.000066454 -0.000020317 -0.000052616 -0.000047543 -0.000007517 -0.000048230 -0.000045057 -0.000011109 0.000205703 0.000051559 0.000024165 0.000017817 -0.000042798 0.000018646 -0.000078267 0.000041801 -0.000037648 0.000016618 -0.000002741 -0.000029149 -0.000047125 0.000051668 -0.000102422 0.000014194 -0.000008970 0.000045839 0.000056551 -0.000072963 0.000056337 0.000172234 0.000001829 0.000044093 -0.000003174 -0.000028047 0.000037608 -0.000001394 0.000057147 -0.000011135 0.000007735 0.000029387 -0.000058824 -0.000021360 -0.000055075 -0.000051882 -0.000045535 -0.000020511 0.000100796 0.000006922 0.000127360 0.000023303 0.000139019 0.000102493 -0.000032420 -0.000440207 0.000029396 0.000035928 -0.000050721 -0.000076162 0.000020627 0.000037730 0.000005964 0.000011683 0.000015046 0.000000085 -0.000010703 0.000000053 0.000007528 -0.000007807 0.000017393 0.000011696 -0.000002664 0.000031080 -0.000018850 0.000025241 -0.000033900 -0.000023294 0.000028007 0.000022492 -0.000010934 -0.000028265 0.000002313 0.000016166 0.000007346 0.000000333 0.000011466 0.000006330 0.000018057 0.000010452 -0.000015129 -0.000019736 0.000002930 -0.000010097 0.000003227 0.000007752 -0.000012259 -0.000020054 -0.000020867 -0.000037254 -0.000001418 -0.000003802 0.000009888 0.000033467 0.000011911 -0.000015651 0.000019612 0.000014907 0.000010888 0.000007697 0.000000885 -0.000020651 -0.000033471 278.20079999999984 AuxInfo=1/0/N:22,21,15,17,7,14,6,11,13,19,20,10,8,9,12,18,16,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:39OONN1N1CCC3CC3C3C3C3C3C3C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;;s3;s3;s9s10;s8;s9s11;s8;s1s13;s15;s2s16s17;s4s9;s5s12;s1;s2;s6;s6;s7;s7;s9;s10;s11;s13;s14;s15;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000278078 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:22,21,15,17,7,14,6,11,13,19,20,10,8,9,12,18,16,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:39OONN1N1CCC3CC3C3C3C3C3C3C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;;s3;s3;s9s10;s8;s9s11;s8;s1s13;s15;s2s16s17;s4s9;s5s12;s1;s2;s6;s6;s7;s7;s9;s10;s11;s13;s14;s15;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31419.inp" -scrdir="/scratch/" chk=000278078-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 000278078 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000440 0.000063 0.020180 0.007563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.661079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.4781203718 254 596 254 78 78 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:22,21,15,17,7,14,6,11,13,19,20,10,8,9,12,18,16,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:39OONN1N1CCC3CC3C3C3C3C3C3C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;;s3;s3;s9s10;s8;s9s11;s8;s1s13;s15;s2s16s17;s4s9;s5s12;s1;s2;s6;s6;s7;s7;s9;s10;s11;s13;s14;s15;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936602 0.000000 6.943590 7.955288 0.000000 11.335432 12.544534 4.792044 0.000000 11.467448 11.780092 4.878922 4.729667 0.000000 5.617960 6.493319 1.480435 6.126668 5.987710 0.000000 4.970399 5.786095 2.537546 7.320637 6.568213 1.557141 0.000000 3.733192 4.265438 3.868827 8.635367 7.869964 2.540293 1.520974 0.000000 9.702378 10.875128 2.947420 2.688107 3.613192 4.427656 5.228388 6.695308 0.000000 8.066496 8.734563 1.385552 4.444619 3.539591 2.492109 3.345745 4.681725 2.549158 0.000000 7.255628 8.713800 1.411485 4.402053 5.431738 2.505134 3.290987 4.635978 2.533928 2.400132 0.000000 9.312161 10.090180 2.434262 3.555826 2.625443 3.780890 4.554559 5.972144 1.543047 1.381083 2.815664 0.000000 2.420355 3.762257 4.679403 9.296982 9.073168 3.360259 2.551981 1.416822 7.473233 5.724709 5.147248 6.972829 0.000000 8.567503 10.053506 2.434804 3.505744 4.974025 3.772476 4.498721 5.918954 1.530973 2.810250 1.360999 2.513663 6.467474 0.000000 4.238444 3.727032 4.710947 9.402150 8.094242 3.389778 2.557353 1.418800 7.515728 5.226326 5.717994 6.554664 2.437064 6.955897 0.000000 1.413764 2.487265 5.988422 10.568276 10.292131 4.592416 3.855225 2.463601 8.838165 6.986296 6.512827 8.279582 1.410598 7.847487 2.825601 0.000000 3.758859 2.426459 6.017845 10.669961 9.439530 4.619452 3.856046 2.459529 8.878055 6.586665 6.978132 7.932851 2.815872 8.259516 1.411404 2.448000 0.000000 2.486812 1.413617 6.576385 11.219976 10.465415 5.128631 4.373169 2.852424 9.481831 7.370820 7.333740 8.715050 2.453063 8.664820 2.451027 1.425906 1.411400 0.000000 10.570443 11.767602 3.861799 1.193678 4.043249 5.281965 6.345005 7.728329 1.494682 3.479874 3.453182 2.508345 8.441943 2.478056 8.519491 9.758556 9.832730 10.408990 0.000000 10.447521 10.949785 3.725550 4.032872 1.199795 4.919338 5.577903 6.934623 2.553197 2.433310 4.235566 1.425990 8.067135 3.829380 7.302040 9.325171 8.672180 9.604519 3.176904 0.000000 1.483219 3.104358 7.679532 11.834957 12.256200 6.322132 5.970401 4.724334 10.473364 8.812574 8.026030 10.085935 3.509397 9.353859 5.067971 2.441813 4.406179 3.101967 11.185468 11.230603 0.000000 3.123860 1.483580 8.896847 13.569722 12.763911 7.480089 6.566863 5.080468 11.752402 9.723096 9.530213 11.039916 4.407546 10.845627 4.697816 3.110393 3.498245 2.439608 12.735629 11.924468 3.487248 0.000000 5.924543 6.337008 2.110676 6.370806 5.880473 1.104567 2.191243 2.779318 4.904618 2.629944 3.375635 3.994856 3.761655 4.526842 3.170994 4.785158 4.342697 5.044089 5.618193 4.922353 6.482284 7.472598 0.000000 5.110686 6.334226 2.110501 6.302627 6.868144 1.105177 2.191144 2.770099 4.892775 3.337486 2.666436 4.514898 3.122083 4.000769 3.782155 4.289138 4.800709 5.028160 5.574652 5.755368 5.671575 7.319467 1.775600 0.000000 5.817834 6.261724 2.774723 7.402085 5.937125 2.179640 1.106291 2.172015 5.145426 3.124233 3.678290 4.257709 3.421715 4.688004 2.710155 4.607520 4.099087 4.879917 6.364484 5.063248 6.865047 7.017481 2.528510 3.093898 0.000000 4.998904 6.274242 2.766034 7.333106 6.907134 2.180095 1.106342 2.171868 5.120097 3.731142 3.026896 4.737776 2.714830 4.166890 3.417463 4.103636 4.595821 4.878331 6.314293 5.866100 6.118794 6.868318 3.094035 2.536181 1.779678 0.000000 10.428819 11.623935 3.833752 3.186973 3.590481 5.289488 5.873282 7.382343 1.108944 3.347507 3.331547 2.181785 8.177557 2.177325 8.203191 9.567526 9.591339 10.216561 2.093068 2.748976 11.291234 12.424847 5.811602 5.813858 5.670652 5.657045 0.000000 8.043052 8.336425 2.110858 5.262223 3.537546 2.643142 3.353823 4.493587 3.549083 1.093574 3.369271 2.153081 5.696995 3.899579 4.742039 6.846180 6.075630 7.019562 4.384189 2.668864 8.762533 9.384439 2.375066 3.622620 2.933077 4.006296 4.264255 0.000000 6.519118 8.271559 2.123906 5.210498 6.512695 2.637904 3.231425 4.382247 3.539350 3.357879 1.093423 3.903452 4.599535 2.148194 5.627046 5.941767 6.774880 6.924041 4.358092 5.318940 7.287623 9.004084 3.653327 2.426325 3.882442 2.746347 4.254768 4.215639 0.000000 2.596462 4.633851 4.577171 8.981286 9.201485 3.450871 2.782834 2.194727 7.192317 5.775951 4.741245 6.918377 1.096376 6.022458 3.443304 2.150730 3.911761 3.431746 8.138792 8.126645 3.687263 5.123603 4.105797 3.007047 3.777164 2.547858 7.872009 5.952870 4.009356 0.000000 8.954145 10.685284 3.416867 3.774482 5.821110 4.630200 5.249873 6.621651 2.259696 3.900186 2.125929 3.515221 7.000868 1.092663 7.762825 8.374636 9.026529 9.311030 2.909508 4.735725 9.746920 11.394021 5.471815 4.695259 5.520712 4.735887 2.555274 4.987000 2.477972 6.409727 0.000000 5.335063 4.597468 4.612457 9.155659 7.364832 3.482456 2.767262 2.182275 7.247523 4.833209 5.773227 6.118949 3.434432 6.905925 1.096649 3.922222 2.172188 3.439274 8.260913 6.683727 6.134671 5.579079 3.069534 4.133178 2.510034 3.746438 7.894712 4.170540 5.886907 4.359205 7.802251 0.000000 4.636423 2.612911 6.805926 11.370185 9.824765 5.451385 4.746652 3.458967 9.613712 7.219043 7.865071 8.553441 3.910297 9.114450 2.191370 3.429913 1.094701 2.154687 10.549617 9.158341 5.129229 3.677218 5.018197 5.714889 4.819335 5.555288 10.317695 6.576445 7.745759 5.005912 9.934057 2.522216 0.000000 2.131729 3.748638 7.135288 11.059645 11.768137 5.820351 5.735885 4.636753 9.889134 8.293251 7.464783 9.547456 3.500557 8.782241 5.081877 2.756184 4.614884 3.507374 10.486030 10.720654 1.106419 4.417775 5.953281 5.052917 6.699873 5.927343 10.765352 8.289309 6.738095 3.580853 9.178902 6.099983 5.384877 0.000000 2.144446 2.406073 8.188788 12.426248 12.573148 6.763731 6.390937 5.016236 11.064215 9.220527 8.689876 10.543096 3.991914 10.040410 5.049451 2.722455 4.128352 2.836090 11.778876 11.604606 1.104532 2.914457 6.762573 6.215028 7.186408 6.688490 11.899528 9.043979 8.040724 4.418800 10.517332 6.065707 4.647335 1.808512 0.000000 2.067134 3.914383 8.497562 12.542354 13.168632 7.200649 6.822881 5.641106 11.204559 9.689463 8.709213 10.922498 4.332201 10.001796 6.076204 3.331797 5.417386 4.062688 11.906928 12.114566 1.100386 3.953664 7.449501 6.490333 7.744886 6.839704 11.997188 9.709899 7.885012 4.315520 10.297757 7.158028 6.127338 1.807079 1.813812 0.000000 3.777172 2.131882 8.955553 13.710715 12.564149 7.591813 6.512858 5.086827 11.740666 9.687874 9.620901 10.972226 4.617685 10.895039 4.599275 3.520090 3.476618 2.752941 12.813400 11.780426 4.423446 1.106283 7.596640 7.578897 6.809796 6.803119 12.340420 9.306636 9.158764 5.383205 11.465028 5.366144 3.546946 5.319353 3.950769 4.907296 0.000000 2.433425 2.144833 8.778476 13.399967 12.891526 7.400074 6.477363 5.054832 11.582474 9.721753 9.257941 11.005310 4.126793 10.561636 4.982234 2.846031 3.978664 2.720066 12.566142 11.985618 2.930842 1.104882 7.541344 7.131602 7.043808 6.616417 12.240194 9.504793 8.626852 4.637187 11.017107 5.964281 4.407231 3.965343 2.657167 3.195837 1.809045 0.000000 3.927191 2.067668 9.876819 14.505272 13.716238 8.436670 7.597461 6.093271 12.761628 10.691755 10.535578 12.026520 5.418602 11.864017 5.623049 4.068304 4.328219 3.330576 13.704439 12.893645 3.944977 1.100392 8.361753 8.240255 8.046817 7.935157 13.460812 10.316970 10.004719 6.120185 12.418691 6.457211 4.317249 4.890750 3.171606 4.273265 1.807010 1.813744 0.000000 C17H17N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:22,21,15,17,7,14,6,11,13,19,20,10,8,9,12,18,16,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.3,13.3,15.3,16.3,17.3,18.1,19.1/rA:39OONN1N1CCC3CC3C3C3C3C3C3C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;;s3;s3;s9s10;s8;s9s11;s8;s1s13;s15;s2s16s17;s4s9;s5s12;s1;s2;s6;s6;s7;s7;s9;s10;s11;s13;s14;s15;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7620419 0.0892457 0.0827270 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= 13861 NPrTT= 71389 LenC2= 11005 LenP2D= 34764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.28D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -971.065387755175 -971.046673221678 0.018714533497 -971.201661123813 -0.154987902135 -971.257013562759 -0.055352438946 -971.319559443721 -0.062545880962 -971.329273261687 -0.009713817966 -971.330301044540 -0.001027782852 -971.330382858119 -0.000081813580 -971.330396769448 -0.000013911329 -971.330516110998 -0.000119341550 -971.330513668117 0.000002442881 -971.330516901565 -0.000003233447 -971.330516867204 0.000000034361 -971.330516986266 -0.000000119062 -971.330517000952 -0.000000014687 -971.330517001782 -0.000000000829 -971.330517001959 -0.000000000177 -971.330517001964 -0.000000000005 -971.330517001947 0.000000000017 -971.330517002 19 9.664715596965e+02 -5.393775127648e+03 1.889494930578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712556. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.86D+02 9.35D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.30D+02 3.68D+00. 117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.96D+00 9.53D-02. 117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.33D-03 4.21D-03. 85 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.48D-07 4.47D-05. 11 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.29D-11 4.48D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.23D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.04D-14 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.854 -20.984 205.412 6.205 9.091 124.484 520.190 -66.108 410.883 22.700 33.100 226.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3288.700S 2018-03-25T20:27:41.000+02:00 -18.79458 -18.79315 -14.07668 -14.01680 -14.01191 -9.98033 -9.97986 -9.97561 -9.97397 -9.97102 -9.96892 -9.95777 -9.95181 -9.95078 -9.94871 -9.94712 -9.93548 -9.93413 -9.93043 -9.92271 -9.92237 -9.92230 -0.97641 -0.95631 -0.92650 -0.84057 -0.83256 -0.79812 -0.78299 -0.73886 -0.73794 -0.69843 -0.69325 -0.65740 -0.64273 -0.63376 -0.61960 -0.59666 -0.56845 -0.53572 -0.52565 -0.51585 -0.48679 -0.48212 -0.46687 -0.46272 -0.45863 -0.45028 -0.42889 -0.42688 -0.42199 -0.41855 -0.40916 -0.40138 -0.40014 -0.38914 -0.38837 -0.38377 -0.36978 -0.35802 -0.35008 -0.34382 -0.33350 -0.33164 -0.32297 -0.31070 -0.30444 -0.30381 -0.29926 -0.29716 -0.29203 -0.28781 -0.26488 -0.25942 -0.24341 -0.22260 -0.21370 -0.19541 -0.08950 -0.05493 -0.05272 -0.02715 -0.02557 -0.00764 -0.00295 0.01901 0.04041 0.04467 0.04756 0.05931 0.07257 0.07528 0.08564 0.08948 0.09248 0.09952 0.10515 0.11609 0.12011 0.12321 0.12727 0.13162 0.13565 0.13971 0.14639 0.14995 0.15149 0.15495 0.16314 0.16533 0.17100 0.17400 0.18583 0.19511 0.19648 0.20060 0.20865 0.21436 0.22273 0.22527 0.23301 0.24144 0.24781 0.25147 0.25757 0.26502 0.27169 0.27560 0.28459 0.29032 0.29367 0.29786 0.30359 0.30937 0.31460 0.32159 0.32533 0.32928 0.33260 0.33865 0.34760 0.34929 0.35876 0.36484 0.37269 0.38302 0.38445 0.38934 0.39215 0.40121 0.40702 0.41334 0.42396 0.42556 0.43766 0.44118 0.44373 0.45633 0.46553 0.47358 0.48002 0.49100 0.49514 0.50184 0.50830 0.52060 0.53447 0.54492 0.55653 0.56891 0.58240 0.59894 0.60453 0.61853 0.62042 0.62496 0.63492 0.64738 0.65802 0.67284 0.69678 0.70748 0.71115 0.74397 0.75270 0.76299 0.77932 0.81306 0.82122 0.82355 0.83995 0.86447 0.86702 0.87480 0.88025 0.89931 0.90833 0.91184 0.94393 0.95359 0.96296 0.96854 0.97897 0.99507 0.99954 1.01320 1.04351 1.05982 1.06325 1.07606 1.08202 1.08527 1.09292 1.11213 1.12152 1.13111 1.15740 1.16802 1.18939 1.21030 1.22066 1.24603 1.26259 1.30996 1.31129 1.34655 1.37897 1.38818 1.45106 1.47508 1.71033 1.74151 22.27676 22.32519 22.40692 22.49663 22.50095 22.52532 22.52654 22.54574 22.57276 22.60124 22.61086 22.62301 22.65714 22.66844 22.69084 22.69319 22.76817 31.46281 31.48099 31.48997 41.53778 41.55250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.305312 -0.298803 -0.083787 -0.001227 -0.026165 -0.429190 -0.571408 0.564934 -0.258494 -0.301900 -0.126566 0.310826 -0.542973 -0.248242 -0.414142 0.224910 -0.336975 0.178368 -0.147357 -0.281248 -0.530621 -0.530236 0.244071 0.246598 0.232625 0.231476 0.277102 0.272366 0.245181 0.255466 0.237806 0.236425 0.252417 0.222151 0.256647 0.233148 0.225399 0.253524 0.233207 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 21 22 O O N N N C C C C C C C C C C C C C C C C C -0.305312 -0.298803 -0.083787 -0.001227 -0.026165 0.061479 -0.107307 0.564934 0.018608 -0.029534 0.118616 0.310826 -0.287507 -0.010437 -0.177717 0.224910 -0.084559 0.178368 -0.147357 -0.281248 0.181325 0.181894 0.00000 3.60675496e+00 -9.12179538e-01 -9.64128198e-01 3.16854455e+02 -2.09838851e+01 2.05412244e+02 6.20522094e+00 9.09091177e+00 1.24483718e+02 -5.5000 -0.0006 -0.0005 0.0005 3.5474 3.6273 17.8912 20.5713 24.9242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7411 20.4931 24.7019 40.3794 45.6568 71.2594 92.3563 107.8556 113.3808 124.5584 137.5715 156.1326 161.3529 168.5072 179.8748 229.4276 242.1460 276.9765 286.4626 315.1888 348.4261 353.6513 388.6742 396.8489 400.4176 432.7177 460.5817 487.6224 501.3477 503.8779 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