Gaussian 09 GINC-KIMIK2019 CBGUSER 000226632 EM64L-G09RevD.01 8-Jan-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 274.21209999999985 0 1 AuxInfo=1/0/N:17,22,20,21,15,14,12,11,10,18,19,8,9,7,13,5,6,16,2,4,3,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:39O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;s5;s6;s7;s7;s9s10;s3;s8;s11s14;s1s2s4;s3;s13;s13;s18;s19;s20s21;s9;s8;s10;s2;s11;s12;s14;s15;s4;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11077.inp" -scrdir="/scratch/" chk=000226632.chk nprocshared=4 mem=7500MB #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 000226632 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 14 14 14 12 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 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R41 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 17 18 18 19 19 20 20 21 21 22 16 6 16 26 4 13 17 16 31 6 7 8 9 10 11 14 24 12 23 12 25 15 27 28 18 19 15 29 30 32 33 34 20 35 21 36 22 37 22 38 39 1.229 1.4001 1.4059 1.013 1.3794 1.4017 1.4512 1.3965 1.0138 1.4045 1.4153 1.4044 1.3951 1.4045 1.4043 1.3951 1.0852 1.3917 1.0787 1.3952 1.088 1.3951 1.088 1.0863 1.3994 1.3993 1.3917 1.0862 1.0861 1.0954 1.0954 1.0966 1.395 1.0861 1.3949 1.0868 1.3947 1.0862 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 6 6 16 4 4 13 3 3 16 6 6 7 2 2 5 5 5 10 5 5 14 6 6 12 7 7 12 7 7 15 9 9 10 3 3 18 8 8 15 11 11 14 1 1 2 3 3 3 32 32 33 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 26 26 13 17 17 16 31 31 7 8 8 5 9 9 10 11 11 14 24 24 12 23 23 12 25 25 15 27 27 10 28 28 18 19 19 15 29 29 14 30 30 2 4 4 32 33 34 33 34 34 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 128.3714 117.6224 114.0061 118.0441 116.3999 123.4926 118.8218 116.4382 124.7149 119.2636 121.4605 119.2759 121.7876 117.5217 120.6907 119.2777 119.2731 121.4492 120.6781 123.1285 116.1934 120.0429 125.5334 114.4238 120.6798 120.533 118.7872 120.683 120.53 118.787 120.0453 120.1234 119.8313 120.314 120.3032 119.3828 120.0456 119.9966 119.9578 120.0444 119.9456 120.0101 126.1473 123.3228 110.5295 110.9981 111.1342 111.1636 109.1255 106.5761 107.6752 120.304 122.0356 117.66 120.3048 122.0596 117.6321 120.0033 120.0302 119.9665 120.002 120.0314 119.9664 120.0032 119.9996 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 26 26 6 6 26 26 13 13 17 17 4 4 17 17 4 4 4 13 13 13 3 3 31 31 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 11 11 5 5 10 10 5 5 24 24 6 6 23 23 7 7 25 25 7 7 27 27 3 3 19 19 3 3 18 18 8 8 29 29 13 13 35 35 13 13 36 36 18 18 37 37 19 19 38 38 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 16 16 16 16 4 4 4 4 13 13 13 13 17 17 17 17 17 17 16 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 9 5 9 1 4 1 4 16 31 16 31 18 19 18 19 32 33 34 32 33 34 1 2 1 2 2 9 2 9 10 11 10 11 14 24 14 24 12 23 12 23 12 25 12 25 15 27 15 27 15 29 15 29 10 28 10 28 9 28 9 28 14 30 14 30 20 35 20 35 21 36 21 36 11 30 11 30 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 -179.9483 0.0977 0.1009 -179.8531 0.1396 179.909 -179.9081 -0.1388 -89.9943 91.7424 74.2584 -104.0049 163.0604 -16.9268 0.0078 -179.9795 140.0628 -98.2945 21.6202 -56.6288 65.0139 -175.0714 -0.0052 -179.7823 178.1029 -1.6742 -179.9663 -0.0137 0.0306 179.9832 -0.016 -179.9947 179.987 0.0083 -179.9925 0.0157 0.0044 -179.9874 179.9918 0.015 0.0372 -179.9396 0.0226 -179.9893 -179.9992 -0.011 -0.0221 179.9945 179.9997 0.0163 -0.0036 179.9975 179.9887 -0.0102 -0.0306 179.9858 179.9487 -0.035 0.0006 179.9844 -179.9877 -0.004 0.0231 -179.989 -179.9932 -0.0054 -179.9747 -0.2043 0.0127 179.7831 179.9786 -0.7145 -0.0087 179.2981 -0.0101 -179.998 179.9888 0.0009 -0.0082 179.9489 -179.7885 0.1686 0.0004 179.8414 -179.3365 0.5045 -0.0002 -179.9721 -179.9574 0.0707 0.0041 179.976 -179.837 0.1349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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= 11607 LenP2D= 36699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.89D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00417 0.01016 0.01483 0.01545 0.01643 0.01650 0.01665 0.01739 0.01957 0.01975 0.01998 0.02002 0.02027 0.02062 0.02077 0.02088 0.02091 0.02093 0.02094 0.02125 0.02131 0.02151 0.02157 0.02161 0.02163 0.02165 0.02166 0.02169 0.02177 0.02180 0.02184 0.02314 0.05272 0.07346 0.07695 0.13918 0.15585 0.15773 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16018 0.16055 0.16067 0.16112 0.16342 0.21816 0.21909 0.22003 0.22038 0.22056 0.22434 0.22760 0.23508 0.23613 0.24103 0.24140 0.24420 0.24585 0.24972 0.25770 0.30664 0.34025 0.34101 0.34282 0.35020 0.35052 0.35215 0.35246 0.35248 0.35255 0.35257 0.35270 0.35337 0.35428 0.35498 0.35866 0.37181 0.37833 0.40564 0.41329 0.41920 0.42117 0.42469 0.42673 0.43786 0.44414 0.44911 0.45363 0.45575 0.45699 0.45808 0.45892 0.46009 0.46188 0.46262 0.46481 0.46532 0.46707 0.47298 0.48094 0.53236 0.61058 0.88862 RFO step: Lambda=-2.44700209D-08. 1 2 0.00103366 0.00000045 0.00000048 0.00000037 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 R41 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.38222 2.68649 2.65308 1.92825 2.63670 2.68744 2.78820 2.67503 1.93493 2.74543 2.74157 2.71409 2.65430 2.70762 2.71123 2.64119 2.07451 2.69344 2.06191 2.63511 2.07061 2.63641 2.07217 2.06983 2.69170 2.69112 2.69989 2.06992 2.06953 2.08924 2.09254 2.08004 2.66635 2.06609 2.66269 2.06724 2.67004 2.07162 2.67332 2.07162 2.06897 2.23257 2.01635 2.03423 2.06404 2.03588 2.11449 2.11258 2.03843 2.13161 2.06571 2.15956 2.05792 2.05331 2.13122 2.09865 2.09325 2.08051 2.10942 2.12207 2.11688 2.04417 2.09833 2.07973 2.10513 2.09402 2.07814 2.11102 2.11864 2.06439 2.10016 2.11636 2.06836 2.09845 2.09834 2.11206 2.07213 2.09920 2.09322 2.09076 2.08799 2.10331 2.09188 2.20015 2.12899 1.95395 1.92726 1.95178 1.88803 1.91114 1.88947 1.89471 2.09809 2.10465 2.08039 2.10032 2.08996 2.09278 2.11233 2.07695 2.09389 2.11108 2.07820 2.09389 2.07238 2.10545 2.10532 -3.05290 0.09341 0.09719 -3.03969 -0.05144 3.07555 3.08158 -0.07461 -1.47077 1.70649 1.28596 -1.81997 2.96114 -0.21977 0.22246 -2.95846 2.45354 -1.69686 0.38876 -1.08478 1.04801 3.13363 -0.06244 3.09307 3.04156 -0.08612 -3.12554 0.01142 0.01767 -3.12855 -0.01065 3.13421 3.12942 -0.00891 -3.13475 0.01923 0.00845 -3.12075 3.13339 -0.00565 -0.00336 3.14078 0.00181 -3.13975 3.14008 -0.00147 0.00301 -3.13989 -3.13529 0.00500 -0.00188 -3.13950 3.12782 -0.00980 -0.00590 -3.14134 3.13311 -0.00233 0.00663 -3.14121 -3.13500 0.00034 0.00372 -3.14131 -3.13654 0.00162 3.09450 -0.05828 -0.00867 3.12174 -3.09605 0.06286 0.00679 -3.11748 -0.00435 3.14065 3.13327 -0.00491 0.00273 3.13815 -3.12783 0.00759 0.00107 -3.13489 3.12531 -0.01064 0.00515 3.13829 -3.13021 0.00293 -0.00705 -3.14020 3.12885 -0.00429 0.00006 0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00006 0.00003 -0.00004 0.00001 0.00003 0.00005 0.00000 -0.00010 -0.00001 0.00001 0.00000 0.00003 -0.00008 0.00005 0.00000 0.00003 -0.00003 -0.00004 0.00005 -0.00001 -0.00003 0.00007 -0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00007 -0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00004 -0.00001 -0.00007 0.00008 -0.00010 -0.00002 -0.00001 0.00015 -0.00015 0.00011 0.00003 0.00008 -0.00011 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00048 0.00051 0.00061 0.00065 -0.00035 -0.00011 -0.00049 -0.00025 -0.00125 0.00047 -0.00124 0.00048 0.00019 0.00018 0.00018 0.00018 0.00156 0.00168 0.00180 0.00155 0.00167 0.00179 0.00083 0.00061 -0.00097 -0.00120 0.00005 0.00002 0.00006 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00003 -0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00006 -0.00002 -0.00006 0.00005 -0.00004 0.00004 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00009 0.00002 -0.00009 0.00000 -0.00001 0.00009 -0.00010 -0.00003 -0.00004 0.00003 0.00012 0.00005 0.00003 -0.00004 2.38235 2.68660 2.65300 1.92826 2.63668 2.68746 2.78828 2.67501 1.93495 2.74537 2.74157 2.71415 2.65429 2.70764 2.71126 2.64119 2.07450 2.69349 2.06191 2.63513 2.07062 2.63642 2.07217 2.06983 2.69169 2.69117 2.69991 2.06993 2.06954 2.08920 2.09249 2.08007 2.66640 2.06610 2.66270 2.06724 2.67004 2.07162 2.67335 2.07162 2.06898 2.23260 2.01629 2.03426 2.06400 2.03589 2.11452 2.11262 2.03843 2.13151 2.06569 2.15957 2.05792 2.05334 2.13114 2.09870 2.09325 2.08055 2.10939 2.12204 2.11693 2.04416 2.09830 2.07980 2.10509 2.09403 2.07815 2.11101 2.11860 2.06442 2.10016 2.11634 2.06840 2.09843 2.09840 2.11204 2.07209 2.09923 2.09322 2.09073 2.08800 2.10334 2.09184 2.20013 2.12893 1.95403 1.92716 1.95176 1.88802 1.91130 1.88932 1.89483 2.09811 2.10473 2.08029 2.10035 2.08992 2.09278 2.11234 2.07693 2.09390 2.11108 2.07822 2.09387 2.07236 2.10547 2.10532 -3.05243 0.09392 0.09780 -3.03904 -0.05179 3.07544 3.08109 -0.07486 -1.47202 1.70696 1.28472 -1.81949 2.96133 -0.21959 0.22264 -2.95828 2.45510 -1.69518 0.39056 -1.08323 1.04968 3.13542 -0.06161 3.09367 3.04058 -0.08732 -3.12549 0.01144 0.01772 -3.12853 -0.01068 3.13420 3.12939 -0.00892 -3.13473 0.01927 0.00847 -3.12071 3.13337 -0.00571 -0.00335 3.14076 0.00181 -3.13973 3.14007 -0.00147 0.00302 -3.13989 -3.13527 0.00502 -0.00189 -3.13950 3.12779 -0.00983 -0.00593 -3.14135 3.13311 -0.00231 0.00666 -3.14122 -3.13498 0.00033 0.00372 -3.14132 -3.13653 0.00161 3.09447 -0.05835 -0.00869 3.12168 -3.09601 0.06282 0.00684 -3.11752 -0.00435 3.14066 3.13327 -0.00490 0.00279 3.13814 -3.12774 0.00762 0.00098 -3.13488 3.12530 -0.01056 0.00504 3.13826 -3.13025 0.00296 -0.00693 -3.14014 3.12888 -0.00433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.004950 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.833059e-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 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 17 18 18 19 19 20 20 21 21 22 16 6 16 26 4 13 17 16 31 6 7 8 9 10 11 14 24 12 23 12 25 15 27 28 18 19 15 29 30 32 33 34 20 35 21 36 22 37 22 38 39 1.2606 1.4216 1.404 1.0204 1.3953 1.4221 1.4755 1.4156 1.0239 1.4528 1.4508 1.4362 1.4046 1.4328 1.4347 1.3977 1.0978 1.4253 1.0911 1.3944 1.0957 1.3951 1.0965 1.0953 1.4244 1.4241 1.4287 1.0954 1.0951 1.1056 1.1073 1.1007 1.411 1.0933 1.409 1.0939 1.4129 1.0963 1.4147 1.0963 1.0949 -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 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 6 6 16 4 4 13 3 3 16 6 6 7 2 2 5 5 5 10 5 5 14 6 6 12 7 7 12 7 7 15 9 9 10 3 3 18 8 8 15 11 11 14 1 1 2 3 3 3 32 32 33 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 26 26 13 17 17 16 31 31 7 8 8 5 9 9 10 11 11 14 24 24 12 23 23 12 25 25 15 27 27 10 28 28 18 19 19 15 29 29 14 30 30 2 4 4 32 33 34 33 34 34 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 127.917 115.5286 116.5527 118.2607 116.6475 121.1513 121.0416 116.7933 122.1321 118.3562 123.7337 117.91 117.646 122.1099 120.2435 119.9341 119.2047 120.8609 121.5858 121.2883 117.1223 120.2253 119.1596 120.6149 119.9784 119.0688 120.9528 121.3889 118.2806 120.3305 121.2584 118.5081 120.2326 120.2258 121.0122 118.7246 120.2754 119.9325 119.7917 119.6329 120.5111 119.8557 126.0591 121.9824 111.9531 110.4237 111.8286 108.1761 109.5004 108.2587 108.5591 120.2115 120.5876 119.1978 120.3393 119.7459 119.9074 121.0276 119.0003 119.9712 120.956 119.0719 119.9713 118.7384 120.6336 120.6262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 26 26 6 6 26 26 13 13 17 17 4 4 17 17 4 4 4 13 13 13 3 3 31 31 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 11 11 5 5 10 10 5 5 24 24 6 6 23 23 7 7 25 25 7 7 27 27 3 3 19 19 3 3 18 18 8 8 29 29 13 13 35 35 13 13 36 36 18 18 37 37 19 19 38 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 16 16 16 16 4 4 4 4 13 13 13 13 17 17 17 17 17 17 16 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 9 5 9 1 4 1 4 16 31 16 31 18 19 18 19 32 33 34 32 33 34 1 2 1 2 2 9 2 9 10 11 10 11 14 24 14 24 12 23 12 23 12 25 12 25 15 27 15 27 15 29 15 29 10 28 10 28 9 28 9 28 14 30 14 30 20 35 20 35 21 36 21 36 11 30 11 30 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 -174.9186 5.3519 5.5684 -174.1612 -2.9473 176.2162 176.5614 -4.2751 -84.2689 97.7746 73.68 -104.2766 169.6609 -12.5921 12.7458 -169.5072 140.5777 -97.2228 22.2744 -62.1531 60.0465 179.5437 -3.5776 177.2197 174.2683 -4.9344 -179.0804 0.6545 1.0123 -179.2529 -0.6103 179.5768 179.3025 -0.5104 -179.6079 1.1019 0.4844 -178.8059 179.5303 -0.324 -0.1924 179.9533 0.1038 -179.8942 179.9135 -0.0844 0.1725 -179.9023 -179.6386 0.2866 -0.1077 -179.8802 179.2108 -0.5617 -0.3379 -179.9857 179.5142 -0.1336 0.3798 -179.9783 -179.6223 0.0196 0.2131 -179.9836 -179.7106 0.0928 177.3016 -3.3394 -0.4965 178.8625 -177.3908 3.6016 0.3893 -178.6183 -0.2494 179.9459 179.5234 -0.2813 0.1566 179.8029 -179.2112 0.4351 0.0613 -179.6157 179.0673 -0.6097 0.2948 179.8108 -179.3481 0.1679 -0.404 -179.9199 179.2701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 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7.958509 7.008841 9.312236 10.249075 8.385979 2.849683 9.263541 10.342974 4.213842 1.105577 2.837800 4.227537 4.191204 5.225729 5.228183 6.385610 7.209695 10.361315 5.605818 11.199053 8.827308 9.567036 11.350575 3.741674 0.000000 2.933855 4.689644 2.148982 3.041255 6.996903 5.685884 8.115015 7.468385 5.727612 8.115927 9.411164 7.041265 2.857968 8.838112 9.734975 3.348155 1.107323 2.995869 4.145930 4.319605 5.176763 5.265720 4.948933 6.927105 9.115432 5.185252 10.269647 7.336174 9.337309 10.795697 3.874841 1.807150 0.000000 3.304539 4.151639 2.098029 2.492225 6.354258 5.269394 7.579372 6.560742 5.670319 7.842674 8.731901 6.999070 3.412591 7.849536 8.858622 3.114323 1.100708 3.989135 4.570395 5.398040 5.836455 6.197522 5.178901 5.906035 8.877257 4.391954 9.660850 7.505096 8.219645 9.863626 2.954387 1.787847 1.792650 0.000000 4.609730 6.183355 2.712666 4.084982 8.631159 7.355067 9.848093 8.935173 7.509553 9.935593 11.111281 8.872217 2.192979 10.292195 11.316427 4.838969 2.564760 1.093329 3.449459 2.165943 3.913657 3.439574 6.722145 8.242641 10.962695 6.477668 12.023373 9.178839 10.665879 12.359465 4.729985 2.230696 2.531249 3.649252 0.000000 3.592500 3.590780 2.713772 2.491731 5.658430 4.735095 6.916762 5.733849 5.345561 7.332098 7.973940 6.649932 2.184165 6.963055 8.003188 3.006430 4.170171 3.444474 1.093938 3.912768 2.172364 3.444609 5.050570 5.070867 8.372557 3.554191 8.930130 7.279602 7.288753 8.974086 2.714641 4.728293 4.573353 4.694471 4.359975 0.000000 6.230464 7.759122 4.631499 5.840170 10.122707 8.864259 11.289869 10.437631 8.946161 11.324570 12.544383 10.242634 3.444733 11.764131 12.765062 6.504325 4.949068 2.166199 3.915158 1.096254 3.430721 2.178465 8.135874 9.765123 12.314141 8.025876 13.428194 10.474396 12.125431 13.793657 6.421812 4.653663 4.838991 6.044071 2.475821 5.008932 0.000000 5.530480 5.921441 4.639647 4.873809 7.764110 6.865271 8.868108 7.893106 7.240577 9.142814 9.892831 8.406077 3.444546 9.017948 9.967127 5.298338 5.945612 3.916758 2.165244 3.430439 1.096254 2.180025 6.832272 7.309154 10.093813 5.941925 10.766190 8.870239 9.315764 10.885512 5.136855 6.249239 6.160177 6.732690 5.009831 2.487191 4.343158 0.000000 6.626440 7.689484 5.372251 6.167640 9.798126 8.698513 10.908480 10.041361 8.866585 11.017284 12.055671 10.075413 3.950936 11.261125 12.221707 6.713957 6.265051 3.450671 3.449547 2.184387 2.185871 1.094854 8.212909 9.418471 11.968101 7.848675 12.915562 10.370705 11.587292 13.189749 6.608103 6.247223 6.288718 7.279739 4.341520 4.348536 2.518467 2.520081 0.000000 0.6714131 0.1144431 0.1115730 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= 242 242 242 242 242 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 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= 11528 LenP2D= 36344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.03D-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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -933.904393207043 -933.788795929745 0.115597277297 -934.200144587703 -0.411348657958 -934.204142858471 -0.003998270768 -934.286635134668 -0.082492276197 -934.337407445893 -0.050772311225 -934.338236891596 -0.000829445703 -934.338907634503 -0.000670742907 -934.338952411422 -0.000044776919 -934.338960476483 -0.000008065061 -934.338877069048 0.000083407434 -934.338877258530 -0.000000189482 -934.338877348913 -0.000000090382 -934.338877529834 -0.000000180921 -934.338877554418 -0.000000024584 -934.338877555193 -0.000000000775 -934.338877555279 -0.000000000086 -934.338877555271 0.000000000008 -934.338877555 18 9.310085195017e+02 -5.436422457858e+03 1.940269688777e+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= 983040000 MDV= 458414472 LenX= 458414472 LenY= 458349515 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. -3.80675806e-01 1.06280364e+00 -9.72374308e-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 7 7 7 6 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 0.015689870 -0.037195675 0.010936202 0.006469996 0.011371046 -0.006934441 -0.002290124 0.007098834 -0.009262207 0.006385256 0.001244826 -0.003522189 0.007502168 0.012159351 -0.006980777 0.031902623 -0.027978405 0.004008896 -0.006426057 -0.007997182 0.004909167 -0.010065144 0.021057232 -0.006410778 0.002836492 -0.010932949 0.003742154 -0.001101914 -0.023197057 0.009977287 -0.017061312 0.015113562 -0.002162851 -0.025605435 0.000604851 0.005937999 -0.008266283 -0.006978689 -0.008408953 0.020131915 0.010202338 -0.009200855 -0.021189399 -0.011477032 0.009939410 -0.023326922 0.031422109 -0.004784262 0.004895712 -0.006599408 -0.004761054 0.013379189 -0.010102773 -0.006331035 -0.007556471 0.014154271 0.009922927 0.004447292 -0.001532190 -0.000447743 -0.002045417 0.003232808 0.002217083 0.012392528 0.003015709 0.013592184 0.012053422 0.005776774 -0.005186779 0.007735249 0.001519036 -0.002471406 -0.006363734 0.000284924 0.001431987 -0.004063327 0.006455510 -0.001436101 -0.002863049 -0.004731891 0.002684352 0.000998841 -0.005285540 0.002015335 0.000248991 0.005816931 -0.002490300 -0.005666632 0.002962951 0.000150118 -0.006064692 0.007090896 -0.002376014 0.007390599 0.001285079 -0.002092129 0.000920904 -0.008624747 0.001564917 -0.004700032 0.003054735 0.001039889 -0.002111549 -0.003609936 -0.004906164 -0.005893190 -0.000599510 -0.002789716 0.005251944 -0.003638243 -0.000260008 -0.002193292 0.004435755 0.004092997 0.004220984 0.001121698 0.005052858 0.037195675 0.010178179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.357585622317 -934.357604275760 -0.000018653443 -934.357603967931 0.000000307828 -934.357604389665 -0.000000421734 -934.357604415918 -0.000000026253 -934.357604423118 -0.000000007200 -934.357604423295 -0.000000000177 -934.357604423298 -0.000000000003 -934.357604423 8 9.296364867368e+02 -5.389123564435e+03 1.917426208032e+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= 983040000 MDV= 458414472 LenX= 458414472 LenY= 458349515 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741945 -14.061242 -14.053766 -14.049867 -10.039965 -9.960412 -9.943751 -9.927804 -9.925621 -9.921969 -9.920809 -9.916123 -9.912849 -9.912066 -9.906361 -9.902345 -9.898437 -9.898354 -9.898344 -9.895468 -9.895004 -9.890181 -0.980837 -0.922500 -0.877119 -0.800618 -0.785732 -0.754200 -0.744959 -0.704909 -0.677150 -0.675075 -0.667007 -0.659286 -0.624760 -0.589668 -0.571186 -0.566219 -0.543533 -0.540358 -0.532173 -0.520352 -0.496287 -0.482630 -0.461024 -0.454182 -0.443399 -0.427537 -0.424692 -0.401988 -0.398104 -0.393119 -0.388950 -0.386409 -0.382618 -0.376502 -0.368474 -0.363358 -0.356378 -0.354931 -0.349864 -0.335837 -0.322595 -0.310007 -0.305677 -0.304837 -0.302152 -0.293767 -0.280570 -0.256114 -0.238044 -0.235790 -0.226136 -0.223588 -0.217089 -0.184135 -0.172586 -0.074280 -0.045455 -0.029557 -0.023805 -0.015978 0.011208 0.012876 0.048840 0.067316 0.076943 0.095065 0.102931 0.106330 0.107229 0.115740 0.116388 0.125304 0.126782 0.133538 0.139852 0.141677 0.145876 0.149824 0.155330 0.161700 0.165579 0.170131 0.187639 0.188724 0.190902 0.204140 0.215038 0.218404 0.221946 0.232281 0.238959 0.243478 0.245058 0.252771 0.260241 0.265456 0.272940 0.273270 0.278322 0.285424 0.293776 0.299506 0.305350 0.314237 0.314698 0.317491 0.330232 0.335504 0.341743 0.345251 0.347412 0.350508 0.357637 0.363387 0.365633 0.370500 0.373352 0.376719 0.380094 0.382907 0.388502 0.391664 0.396168 0.400740 0.401780 0.405623 0.406457 0.416558 0.422409 0.423502 0.426557 0.433636 0.435996 0.443809 0.451041 0.461848 0.474801 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13250 0.85919 0.97273 0.85649 1.26414 1.02940 1.09335 0.41332 0.24577 0.38739 1.15906 0.83121 0.81542 0.74629 0.97311 1.00392 1.16019 0.15441 0.19274 0.44853 1.15911 0.83117 0.81008 0.72825 0.85768 1.15852 1.05016 0.08562 0.27206 0.18375 1.15910 0.83126 0.81333 0.72934 0.88933 1.02351 1.19155 0.15630 0.23394 0.43429 1.17430 0.81380 0.74608 0.50185 0.90092 0.89197 0.82400 -0.10011 -0.04016 0.14022 1.17437 0.81396 0.76228 0.31999 0.82983 0.91861 0.82442 -0.10073 -0.04197 0.15198 1.17436 0.81383 0.75641 0.44483 0.90426 0.90189 0.79828 -0.26591 -0.07180 0.11022 1.17435 0.81403 0.74891 0.53154 0.92045 0.89080 0.80849 0.14228 0.07313 0.22674 1.17432 0.81408 0.74938 0.56630 0.95402 0.88830 0.79084 0.12071 0.11711 0.19740 1.17435 0.81404 0.74992 0.55426 0.93270 0.88661 0.80328 0.20756 0.11916 0.23018 1.17439 0.81400 0.75380 0.55555 0.91804 0.90104 0.79119 0.13521 0.14653 0.23532 1.17440 0.81410 0.75350 0.54362 0.90970 0.91349 0.78403 -0.03712 0.15812 0.22051 1.17444 0.81407 0.77170 0.30322 0.88048 0.84354 0.83544 -0.11864 0.08977 -0.06215 1.17441 0.81412 0.75313 0.53831 0.90380 0.90875 0.79296 0.00294 0.16935 0.21852 1.17440 0.81415 0.75414 0.52816 0.92057 0.89915 0.78879 0.11593 0.06025 0.18829 1.17449 0.81436 0.79353 0.12940 0.84290 0.85313 0.79446 0.12864 0.04926 0.12614 1.17427 0.81436 0.73597 0.70610 0.95723 0.87451 0.85348 0.20761 0.16098 0.15547 1.17432 0.81414 0.74717 0.53297 0.88526 0.84658 0.90319 0.07181 0.23482 0.17168 1.17433 0.81414 0.74845 0.51581 0.92468 0.83184 0.87497 0.16411 0.21243 0.08973 1.17443 0.81412 0.75537 0.52936 0.91547 0.81152 0.87347 0.14833 0.16865 0.03137 1.17443 0.81414 0.75617 0.52276 0.89920 0.81390 0.88694 -0.00604 0.20622 0.14596 1.17438 0.81421 0.75130 0.52442 0.90250 0.82325 0.88891 0.07804 0.16562 0.14268 0.50524 0.18847 0.52195 0.29753 0.51565 0.24587 0.50068 0.21363 0.51576 0.24424 0.51582 0.25615 0.51622 0.25596 0.51579 0.25338 0.49486 0.20976 0.51240 0.26361 0.50849 0.23431 0.51109 0.25654 0.51770 0.24769 0.51572 0.25401 0.51668 0.26396 0.51661 0.26377 0.51609 0.25842 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 N N N C 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 -0.254291 -0.484886 -0.136421 -0.461945 0.147119 0.347271 0.433622 -0.330726 -0.372466 -0.472070 -0.425068 -0.234344 0.468139 -0.276284 -0.243842 0.293689 -0.639973 -0.381944 -0.350476 -0.222092 -0.213666 -0.265300 0.306297 0.180513 0.238472 0.285698 0.240002 0.228028 0.227818 0.230838 0.295376 0.223986 0.257203 0.232376 0.234618 0.230265 0.219357 0.219619 0.225488 0.00000 -5.96961925e-01 1.07497183e+00 -9.11999535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5173 2.7323 -2.3181 3.8912 -118.0307 -124.3519 -123.8803 -4.0239 -6.2965 -2.6453 4.0569 -2.2643 -1.7926 -4.0239 -6.2965 -2.6453 -71.7019 5.6893 -4.8481 -39.9136 -22.1839 19.9625 28.6316 1.6041 0.6035 39.2439 -10162.5319 -1252.3730 -994.8342 -268.4247 -56.4080 -13.0388 -49.0412 33.7489 50.8717 -2039.2273 -1992.5063 -358.5268 11.3681 8.1879 39.9465 0 -934.3576044 9.513E-9 1.574E-5 3.0162194,-1.6834551,-1.3327642,-2.991671,-4.6812756,-1.9667152 C01 [X(C18H17N3O1)] -0.5969619 1.0749718 -0.9119995 @ 0.000019771 -0.000057344 0.000027408 0.000026898 -0.000013158 0.000000238 0.000005533 0.000016879 -0.000035519 -0.000016200 -0.000010486 0.000053342 0.000019921 -0.000017910 0.000003831 -0.000043311 0.000009577 0.000004038 -0.000002423 0.000001259 0.000001665 0.000011387 0.000014117 -0.000011858 0.000032016 0.000016642 -0.000008601 -0.000011402 0.000007880 0.000003935 -0.000010293 -0.000003476 0.000005411 -0.000003646 -0.000013184 0.000010269 0.000016209 -0.000007209 -0.000002387 0.000003412 0.000003597 -0.000004819 -0.000003308 0.000003680 -0.000001022 -0.000031694 0.000064522 -0.000049021 0.000013285 -0.000055540 0.000008895 -0.000022222 0.000002452 -0.000008125 -0.000004508 -0.000001796 0.000002455 0.000015534 0.000000616 0.000002982 -0.000006183 0.000012426 0.000000770 0.000007614 -0.000005722 0.000004249 -0.000003301 -0.000004574 0.000006497 -0.000002060 0.000004209 -0.000001919 -0.000001808 0.000000861 0.000004435 -0.000000114 0.000005041 0.000000247 -0.000001787 0.000007774 -0.000000588 -0.000006557 0.000003078 0.000006462 0.000001392 0.000004518 -0.000005265 -0.000002250 0.000004854 -0.000003370 0.000000429 -0.000000624 -0.000010195 -0.000004353 -0.000000210 0.000003043 -0.000013585 0.000003273 0.000003957 0.000003776 0.000009055 -0.000014012 0.000007058 -0.000007100 0.000001011 0.000000950 0.000002421 -0.000000795 0.000000835 -0.000003320 -0.000000370 0.000002331 0.000002109 -0.000000143 0.000002655 0.000000811 0.000002868 274.21209999999985 AuxInfo=1/0/N:17,22,20,21,15,14,12,11,10,18,19,8,9,7,13,5,6,16,2,4,3,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:39O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;s5;s6;s7;s7;s9s10;s3;s8;s11s14;s1s2s4;s3;s13;s13;s18;s19;s20s21;s9;s8;s10;s2;s11;s12;s14;s15;s4;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000226632 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:17,22,20,21,15,14,12,11,10,18,19,8,9,7,13,5,6,16,2,4,3,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:39O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;s5;s6;s7;s7;s9s10;s3;s8;s11s14;s1s2s4;s3;s13;s13;s18;s19;s20s21;s9;s8;s10;s2;s11;s12;s14;s15;s4;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17452.inp" -scrdir="/scratch/" chk=000226632-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 000226632 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 14 14 14 12 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 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000098 0.000032 0.072217 0.025987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.884731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.7032059225 254 596 254 77 77 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 0 274.21209999999985 AuxInfo=1/0/N:17,22,20,21,15,14,12,11,10,18,19,8,9,7,13,5,6,16,2,4,3,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:39O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;s5;s6;s7;s7;s9s10;s3;s8;s11s14;s1s2s4;s3;s13;s13;s18;s19;s20s21;s9;s8;s10;s2;s11;s12;s14;s15;s4;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375661 0.000000 2.806479 3.648233 0.000000 2.341646 2.336847 1.395282 0.000000 4.450854 2.459349 6.101067 4.758859 0.000000 3.021831 1.421629 4.955289 3.714578 1.452817 0.000000 5.443116 3.778821 7.411716 6.111806 1.450778 2.493504 0.000000 5.230000 2.910860 6.273474 4.878338 1.436237 2.547737 2.473497 0.000000 2.914324 2.473198 5.436240 4.418636 2.477738 1.404595 2.850066 3.813975 0.000000 5.356714 4.277326 7.720374 6.547356 2.496447 2.856043 1.432810 3.789273 2.457351 0.000000 6.809964 4.948041 8.588463 7.238126 2.488856 3.804660 1.434721 2.823176 4.284760 2.494056 0.000000 4.275545 3.770148 6.859457 5.832678 2.853945 2.453564 2.448278 4.288813 1.425305 1.394438 3.763272 0.000000 3.402247 4.433259 1.422134 2.418331 6.848379 5.674315 8.118222 7.060222 6.045880 8.358780 9.312633 7.441837 0.000000 6.616187 4.308320 7.614129 6.220566 2.473668 3.821698 2.848866 1.397656 4.950773 4.281648 2.441046 5.124999 8.391313 0.000000 7.310954 5.167124 8.685145 7.294175 2.870239 4.322229 2.467767 2.451150 5.146080 3.774844 1.395129 4.915938 9.440289 1.428719 0.000000 1.260617 1.403952 2.446958 1.415563 3.804644 2.538729 5.025252 4.300078 3.033997 5.273599 6.278673 4.457113 3.250958 5.696962 6.564297 0.000000 3.195613 4.422340 1.475454 2.443442 6.789454 5.597060 8.026256 7.052468 5.907798 8.222082 9.238031 7.281482 2.523950 8.389358 9.405083 3.174649 0.000000 4.355202 5.756780 2.467961 3.720226 8.182652 6.941413 9.410148 8.456935 7.154224 9.541207 10.648958 8.521737 1.424389 9.799332 10.829105 4.479485 2.915774 0.000000 3.787308 4.355667 2.477367 2.829286 6.570861 5.519627 7.812709 6.724494 5.969733 8.116576 8.936680 7.303092 1.424079 7.990127 9.022589 3.471281 3.825700 2.450842 0.000000 5.380220 6.754707 3.756880 4.873630 9.101924 7.879416 10.288535 9.384231 8.037346 10.382189 11.517416 9.353033 2.458117 10.699560 11.708513 5.550022 4.325310 1.410973 2.818969 0.000000 4.933130 5.616136 3.762205 4.236708 7.694823 6.668628 8.860379 7.869634 7.009629 9.098154 9.966034 8.264124 2.457745 9.083234 10.072533 4.777875 4.978745 2.820579 1.409037 2.433047 0.000000 5.641744 6.713201 4.277456 5.098325 8.903750 7.778172 10.058177 9.142120 7.990256 10.197706 11.224079 9.252958 2.856082 10.395247 11.382178 5.691384 5.197341 2.458132 2.457087 1.412926 1.414658 0.000000 2.171824 2.703608 4.916294 4.126614 3.463092 2.157984 3.941170 4.700118 1.091115 3.443227 5.375865 2.192264 5.444110 5.924888 6.212719 2.716918 5.286411 6.418853 5.497646 7.288289 6.495448 7.338781 0.000000 4.982680 2.617845 5.547998 4.167764 2.214856 2.826172 3.484282 1.097785 4.219117 4.701883 3.919772 4.976641 6.357117 2.134842 3.426969 3.883934 6.382723 7.763626 6.051765 8.710034 7.236649 8.497014 4.928838 0.000000 6.367230 5.372980 8.797117 7.638994 3.483869 3.951758 2.186118 4.657759 3.454602 1.095721 2.714975 2.171814 9.415643 4.906558 4.106209 6.351643 9.266632 10.574136 9.153466 11.386667 10.088986 11.180332 4.354094 5.642917 0.000000 3.240322 1.020386 3.817052 2.423945 2.563983 2.076663 4.005504 2.467180 3.353269 4.791721 4.953453 4.528448 4.615495 3.815933 4.891603 2.071967 4.711911 6.005926 4.433769 6.988409 5.703392 6.878216 3.705365 1.848242 5.868513 0.000000 7.612684 5.911240 9.556597 8.229264 3.474026 4.670944 2.179818 3.919678 4.904538 2.702182 1.096546 4.090712 10.259000 3.440822 2.166537 7.194977 10.166150 11.568932 9.876166 12.415206 10.865427 12.109388 5.978095 5.016291 2.459823 5.997079 0.000000 4.671411 4.642740 7.406626 6.517962 3.949063 3.432991 3.445362 5.384103 2.172879 2.163843 4.654332 1.095306 7.914603 6.195374 5.892634 5.106790 7.725391 8.873319 7.827665 9.652489 8.705812 9.591461 2.503855 6.055817 2.509511 5.483252 4.797042 0.000000 7.319133 4.955315 7.969667 6.600987 3.462904 4.708338 3.944204 2.163573 5.928611 5.376967 3.430718 6.195825 8.748641 1.095355 2.190006 6.291249 8.776816 10.163757 8.325982 11.055218 9.405544 10.730472 6.853726 2.444864 5.983824 4.282406 4.343861 7.273554 0.000000 8.403362 6.236374 9.709621 8.315101 3.965340 5.417371 3.461610 3.438972 6.214282 4.659470 2.167292 5.889134 10.463619 2.190531 1.095150 7.636573 10.435169 11.862606 10.012530 12.729210 11.037362 12.368536 7.288533 4.317756 4.804994 5.902766 2.504885 6.815182 2.518134 0.000000 3.262791 2.524479 2.069597 1.023921 4.712030 3.938061 6.139313 4.526180 4.898476 6.785338 7.115574 6.260919 3.019285 5.778190 6.976921 2.143374 3.084179 4.338222 3.231432 5.436989 4.608318 5.564556 4.804970 3.652370 7.879326 2.178339 8.160062 7.059264 6.007700 7.939625 0.000000 4.275587 5.425569 2.130194 3.287893 7.800018 6.653300 9.071928 7.958510 7.008841 9.312236 10.249075 8.385979 2.849684 9.263541 10.342974 4.213842 1.105576 2.837801 4.227537 4.191204 5.225729 5.228183 6.385609 7.209695 10.361315 5.605818 11.199053 8.827307 9.567036 11.350575 3.741675 0.000000 2.933855 4.689644 2.148983 3.041255 6.996903 5.685884 8.115015 7.468386 5.727613 8.115927 9.411163 7.041265 2.857969 8.838112 9.734975 3.348154 1.107323 2.995868 4.145929 4.319605 5.176762 5.265719 4.948933 6.927105 9.115432 5.185253 10.269647 7.336173 9.337310 10.795698 3.874841 1.807150 0.000000 3.304539 4.151639 2.098030 2.492226 6.354259 5.269395 7.579373 6.560743 5.670320 7.842675 8.731902 6.999071 3.412592 7.849536 8.858623 3.114323 1.100708 3.989135 4.570395 5.398041 5.836455 6.197522 5.178901 5.906036 8.877258 4.391955 9.660850 7.505096 8.219646 9.863628 2.954387 1.787847 1.792651 0.000000 4.609729 6.183355 2.712666 4.084981 8.631158 7.355067 9.848093 8.935172 7.509553 9.935593 11.111280 8.872216 2.192979 10.292195 11.316426 4.838969 2.564760 1.093328 3.449458 2.165943 3.913656 3.439573 6.722144 8.242640 10.962694 6.477668 12.023372 9.178838 10.665879 12.359464 4.729984 2.230697 2.531249 3.649252 0.000000 3.592500 3.590780 2.713773 2.491731 5.658431 4.735095 6.916762 5.733849 5.345562 7.332099 7.973939 6.649932 2.184165 6.963056 8.003188 3.006431 4.170172 3.444474 1.093938 3.912769 2.172364 3.444609 5.050569 5.070866 8.372557 3.554191 8.930129 7.279602 7.288753 8.974087 2.714641 4.728294 4.573353 4.694471 4.359975 0.000000 6.230464 7.759122 4.631499 5.840170 10.122708 8.864259 11.289869 10.437632 8.946162 11.324570 12.544383 10.242634 3.444733 11.764131 12.765062 6.504325 4.949068 2.166200 3.915159 1.096254 3.430721 2.178465 8.135874 9.765123 12.314141 8.025876 13.428194 10.474396 12.125432 13.793658 6.421812 4.653664 4.838991 6.044071 2.475821 5.008932 0.000000 5.530480 5.921441 4.639647 4.873808 7.764109 6.865270 8.868108 7.893106 7.240577 9.142814 9.892831 8.406076 3.444545 9.017948 9.967127 5.298338 5.945612 3.916758 2.165244 3.430439 1.096254 2.180025 6.832272 7.309153 10.093813 5.941924 10.766190 8.870239 9.315764 10.885513 5.136855 6.249239 6.160176 6.732690 5.009830 2.487190 4.343158 0.000000 6.626440 7.689485 5.372251 6.167640 9.798126 8.698513 10.908480 10.041362 8.866586 11.017284 12.055671 10.075413 3.950935 11.261125 12.221708 6.713957 6.265051 3.450671 3.449547 2.184387 2.185871 1.094854 8.212909 9.418471 11.968102 7.848675 12.915562 10.370705 11.587293 13.189749 6.608103 6.247223 6.288718 7.279739 4.341520 4.348536 2.518467 2.520081 0.000000 C18H17N3O 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 0 274.21209999999985 AuxInfo=1/0/N:17,22,20,21,15,14,12,11,10,18,19,8,9,7,13,5,6,16,2,4,3,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:39O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;s5;s6;s7;s7;s9s10;s3;s8;s11s14;s1s2s4;s3;s13;s13;s18;s19;s20s21;s9;s8;s10;s2;s11;s12;s14;s15;s4;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6714130 0.1144431 0.1115730 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= 11528 LenP2D= 36344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.03D-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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -933.945186253440 -933.762747595581 0.182438657859 -934.217070303417 -0.454322707836 -934.244800587301 -0.027730283884 -934.338979640406 -0.094179053105 -934.356213078967 -0.017233438561 -934.357306075315 -0.001092996348 -934.357464221817 -0.000158146503 -934.357479410343 -0.000015188526 -934.357571247174 -0.000091836831 -934.357569317610 0.000001929563 -934.357572019533 -0.000002701923 -934.357571992415 0.000000027117 -934.357572051234 -0.000000058819 -934.357572054113 -0.000000002879 -934.357572054305 -0.000000000192 -934.357572054370 -0.000000000065 -934.357572054 17 9.296367813514e+02 -5.389124438807e+03 1.917426879478e+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=532712535. 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= 1.36D-14 1.00D-09 XBig12= 6.90D+02 1.44D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.70D+02 2.35D+00. 117 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.79D-01 9.85D-02. 117 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.02D-04 1.12D-03. 89 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 5.54D-08 2.39D-05. 14 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 5.93D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.75D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.515 26.196 204.850 1.111 -9.684 157.834 557.135 74.478 452.679 11.883 -41.774 294.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3450.400S Mon Jan 8 23:19:33 2018 -18.74194 -14.06123 -14.05376 -14.04986 -10.03995 -9.96040 -9.94375 -9.92780 -9.92562 -9.92196 -9.92080 -9.91612 -9.91284 -9.91206 -9.90635 -9.90234 -9.89843 -9.89835 -9.89833 -9.89546 -9.89500 -9.89017 -0.98083 -0.92249 -0.87711 -0.80061 -0.78573 -0.75420 -0.74495 -0.70490 -0.67715 -0.67507 -0.66700 -0.65928 -0.62476 -0.58966 -0.57118 -0.56621 -0.54353 -0.54035 -0.53217 -0.52035 -0.49628 -0.48263 -0.46102 -0.45418 -0.44339 -0.42753 -0.42469 -0.40198 -0.39810 -0.39311 -0.38895 -0.38640 -0.38261 -0.37650 -0.36847 -0.36335 -0.35637 -0.35492 -0.34986 -0.33583 -0.32258 -0.31000 -0.30567 -0.30483 -0.30215 -0.29376 -0.28056 -0.25611 -0.23804 -0.23578 -0.22613 -0.22358 -0.21709 -0.18413 -0.17258 -0.07428 -0.04545 -0.02955 -0.02380 -0.01597 0.01121 0.01288 0.04884 0.06732 0.07695 0.09507 0.10294 0.10635 0.10725 0.11575 0.11640 0.12531 0.12679 0.13354 0.13986 0.14168 0.14588 0.14983 0.15535 0.16171 0.16559 0.17015 0.18765 0.18873 0.19091 0.20415 0.21504 0.21843 0.22199 0.23230 0.23898 0.24349 0.24509 0.25283 0.26030 0.26548 0.27297 0.27329 0.27839 0.28548 0.29388 0.29954 0.30538 0.31430 0.31472 0.31750 0.33024 0.33553 0.34178 0.34524 0.34744 0.35053 0.35765 0.36341 0.36564 0.37052 0.37337 0.37673 0.38008 0.38289 0.38852 0.39168 0.39618 0.40079 0.40180 0.40562 0.40646 0.41658 0.42242 0.42355 0.42660 0.43365 0.43601 0.44381 0.45106 0.46187 0.47482 0.48217 0.48820 0.49002 0.50336 0.50949 0.52667 0.55025 0.56121 0.57488 0.57664 0.58210 0.58481 0.59914 0.60905 0.62025 0.62682 0.63050 0.63497 0.64039 0.65042 0.66545 0.68331 0.70516 0.71072 0.73228 0.74121 0.75956 0.77288 0.79639 0.80510 0.82002 0.83860 0.86833 0.87389 0.89622 0.91485 0.91745 0.92967 0.94841 0.95597 0.96493 0.97156 0.97804 0.99080 0.99571 1.00115 1.01335 1.03750 1.05551 1.06249 1.08309 1.08904 1.10719 1.11304 1.12364 1.14135 1.16919 1.18281 1.20639 1.21476 1.22890 1.24639 1.30409 1.31946 1.33272 1.36666 1.37454 1.40808 1.45515 1.48819 1.50209 1.54180 1.75480 22.25998 22.30658 22.39244 22.47559 22.55199 22.56371 22.56476 22.56656 22.57249 22.61914 22.64566 22.65603 22.68573 22.69079 22.71471 22.76218 22.78133 22.78776 31.44938 31.50467 31.54412 41.56296 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 N N N C 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 -0.254380 -0.485006 -0.136467 -0.461965 0.147171 0.347458 0.433738 -0.330800 -0.372544 -0.472222 -0.425113 -0.234398 0.468170 -0.276305 -0.243840 0.293982 -0.639925 -0.381979 -0.350479 -0.222118 -0.213677 -0.265257 0.306277 0.180530 0.238506 0.285694 0.240014 0.228041 0.227837 0.230836 0.295361 0.223979 0.257201 0.232350 0.234611 0.230240 0.219382 0.219617 0.225480 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 N N N C C C C C C C C C C C C C C C C C C -0.254380 -0.199312 -0.136467 -0.166605 0.147171 0.347458 0.433738 -0.150270 -0.066266 -0.233716 -0.185098 -0.006357 0.468170 -0.048469 -0.013004 0.293982 0.073605 -0.147368 -0.120239 -0.002737 0.005941 -0.039777 0.00000 -5.95155690e-01 -1.15631256e+00 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