Gaussian 09 GINC-KIMIK2107 CBGUSER 000002097 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,9,7,8,10,11,12,14,4,5,6,13,3,1,2/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:33OO1NCC3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s5;s4;s6s7;s6s8;s3;s1s2s4;s12;s14;s14;s4;s7;s8;s9;s9;s9;s10;s11;s3;s12;s12;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4202.inp" -scrdir="/scratch/" chk=000002097.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 14 14 15 15 15 16 16 13 33 13 6 12 25 5 9 13 17 7 8 10 11 10 18 11 19 20 21 22 23 24 14 26 27 15 16 28 29 30 31 32 1.3592 0.981 1.2243 1.4178 1.4424 1.0151 1.4913 1.5425 1.5327 1.0988 1.3949 1.3948 1.3912 1.3913 1.3949 1.0866 1.3949 1.0867 1.0957 1.0957 1.0953 1.0868 1.0857 1.5046 1.0968 1.0969 1.5025 1.3422 1.0942 1.095 1.0954 1.0849 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 12 5 5 5 9 9 13 4 4 7 3 3 10 5 5 10 5 5 11 4 4 4 20 20 21 6 6 7 6 6 8 3 3 3 14 14 26 1 1 2 12 12 15 14 14 14 28 28 29 14 14 31 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 33 12 25 25 9 13 17 13 17 17 7 8 8 10 11 11 10 18 18 11 19 19 20 21 22 21 22 22 7 23 23 8 24 24 14 26 27 26 27 27 2 4 4 15 16 16 28 29 30 29 30 30 31 32 32 111.8515 124.6857 115.7779 119.3657 113.9259 112.7981 108.6741 108.1891 107.4656 105.31 120.0159 119.9865 119.9976 119.7349 119.7413 120.5238 120.0013 120.9548 119.044 120.0068 121.1083 118.8848 110.6852 111.6426 111.2803 107.9891 107.6505 107.4169 119.7368 120.916 119.3472 119.7337 122.3145 117.9518 109.5337 109.9236 110.5381 110.6687 108.4018 107.7486 122.5243 113.1185 124.3557 117.0159 121.5398 121.4238 111.1267 110.2516 111.9183 108.5586 107.4331 107.3998 121.4126 121.3761 117.2113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 12 12 25 25 6 6 6 25 25 25 9 9 13 13 17 17 5 5 5 13 13 13 17 17 17 5 5 9 9 17 17 4 4 8 8 4 4 7 7 3 3 11 11 3 3 10 10 5 5 18 18 5 5 19 19 3 3 26 26 27 27 12 12 12 16 16 16 12 12 15 15 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 13 13 6 6 6 6 12 12 12 12 12 12 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 2 4 10 11 10 11 14 26 27 14 26 27 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 10 18 10 18 11 19 11 19 7 23 7 23 8 24 8 24 6 23 6 23 6 24 6 24 15 16 15 16 15 16 28 29 30 28 29 30 31 32 31 32 0.1258 179.6852 179.9887 0.0257 -4.81 175.227 -177.8278 60.3721 -58.4472 7.1309 -114.6691 126.5115 118.7775 -61.2054 -117.3789 62.6382 -0.9944 179.0227 -51.3833 68.9462 -171.0451 -177.6816 -57.3521 62.6566 69.0685 -170.602 -50.5934 179.404 -1.046 -53.6424 125.9076 61.0339 -119.416 -179.9737 0.0099 0.0092 179.9928 179.975 0.0654 -0.0079 -179.9175 -179.9785 0.0092 -0.0158 179.9719 179.9798 -0.0763 0.0171 179.961 0.0026 -179.9853 -179.9813 0.0307 -0.0052 -179.9515 179.9064 -0.0399 61.043 -120.5801 -177.6054 0.7715 -59.6441 118.7328 -66.122 54.2926 173.7667 115.4991 -124.0863 -4.6122 0.885 -179.2138 179.1905 -0.9083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7418 LenP2D= 24265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.36D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00219 0.00254 0.00584 0.00717 0.00777 0.00992 0.01405 0.01429 0.01627 0.01970 0.02140 0.02157 0.02163 0.02183 0.02183 0.02185 0.02210 0.02300 0.02884 0.03241 0.04204 0.04835 0.05127 0.05333 0.05456 0.05569 0.06527 0.06738 0.07070 0.07276 0.09882 0.13081 0.14826 0.15031 0.15825 0.15833 0.15981 0.15989 0.15996 0.16002 0.16003 0.16009 0.16016 0.16052 0.16089 0.16135 0.16753 0.17925 0.21380 0.21889 0.22032 0.22493 0.23129 0.23879 0.24801 0.24999 0.25214 0.25422 0.26653 0.28606 0.29025 0.31992 0.32255 0.33577 0.33975 0.34000 0.34126 0.34176 0.34201 0.34233 0.34315 0.34361 0.34733 0.35166 0.35198 0.35359 0.35395 0.35418 0.35531 0.38115 0.40397 0.42205 0.43000 0.44242 0.45160 0.45802 0.46693 0.47113 0.47875 0.51312 0.57048 0.88838 RFO step: Lambda=-4.03805222D-08. 1 2 3 0.00176312 0.00000181 0.00000000 0.00000085 0.00000051 0.00000051 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 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 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 2.65299 1.88287 2.36585 2.64384 2.77785 1.92885 2.90343 2.92940 2.88365 2.08590 2.67958 2.67790 2.69774 2.69658 2.65778 2.07320 2.66266 2.07258 2.08542 2.08449 2.08878 2.07423 2.06811 2.88403 2.10217 2.09626 2.86786 2.56814 2.09007 2.09384 2.08431 2.07252 2.07136 1.90183 2.17030 2.04832 2.02847 1.96126 1.90525 1.88953 1.92016 1.91565 1.86947 2.10488 2.11984 2.05814 2.08732 2.13659 2.05920 2.11749 2.08637 2.07932 2.11996 2.08579 2.07743 1.91515 1.92972 1.94139 1.89475 1.89697 1.88481 2.10774 2.08477 2.09063 2.10380 2.10157 2.07776 1.93704 1.95041 1.88873 1.91845 1.89801 1.86900 2.12293 1.94720 2.21292 2.02926 2.10668 2.14714 1.93935 1.92900 1.95066 1.85596 1.89754 1.88809 2.12250 2.12326 2.03741 0.04173 -3.08312 -3.08448 0.07013 -0.23982 2.91479 -2.84474 1.29021 -0.76344 0.59073 -1.55750 2.67204 1.99036 -1.12345 -2.15763 1.01175 -0.12821 3.04117 -0.98862 1.10087 -3.08827 -3.11535 -1.02587 1.06818 1.11495 -3.07875 -0.98470 1.68659 -1.43721 -2.43690 0.72249 -0.35558 2.80381 -3.11056 0.03522 0.00422 -3.13320 3.10794 -0.03930 -0.00659 3.12935 -3.12468 0.00712 0.00447 3.13627 3.12199 -0.03048 -0.00679 3.12393 -0.00331 -3.13508 3.13412 0.00235 0.00806 -3.12280 -3.12791 0.02441 1.13039 -2.02666 -2.98627 0.13987 -0.94534 2.18080 -0.93617 1.12004 -3.05928 2.22128 -2.00570 0.09817 0.00832 -3.12634 3.13338 -0.00128 -0.00006 0.00000 0.00006 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00004 0.00012 0.00005 0.00002 0.00000 -0.00008 -0.00001 0.00003 0.00004 0.00004 0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00006 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00011 -0.00024 -0.00009 -0.00007 0.00009 -0.00025 0.00001 0.00006 -0.00007 0.00017 0.00002 0.00004 -0.00006 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00007 0.00000 -0.00009 0.00006 -0.00007 0.00004 0.00007 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00006 0.00002 0.00003 0.00000 0.00003 -0.00004 -0.00004 0.00004 0.00022 -0.00027 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00001 0.00000 -0.00001 -0.00029 -0.00003 0.00064 0.00068 -0.00102 -0.00098 -0.00129 -0.00136 -0.00133 0.00036 0.00028 0.00032 0.00117 0.00119 0.00113 0.00115 0.00120 0.00121 0.00048 0.00051 0.00050 0.00071 0.00073 0.00072 0.00050 0.00053 0.00051 -0.00207 -0.00181 -0.00210 -0.00183 -0.00204 -0.00178 0.00004 0.00002 0.00003 0.00001 -0.00017 -0.00018 -0.00016 -0.00017 -0.00010 -0.00016 -0.00014 -0.00020 -0.00003 0.00002 0.00002 0.00006 0.00011 0.00018 0.00013 0.00020 0.00013 0.00009 0.00015 0.00010 0.00000 -0.00004 0.00007 0.00003 0.00002 -0.00002 -0.00048 -0.00052 -0.00045 -0.00044 -0.00048 -0.00041 0.00007 0.00009 0.00002 0.00004 -0.00003 -0.00004 0.00003 0.00002 0.00010 0.00003 0.00004 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00008 -0.00018 0.00001 -0.00011 -0.00008 0.00009 0.00003 0.00006 0.00005 -0.00007 0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00006 -0.00002 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 0.00005 -0.00001 0.00004 -0.00003 -0.00012 0.00015 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00030 0.00029 0.00076 0.00086 -0.00077 -0.00067 -0.00133 -0.00136 -0.00138 0.00017 0.00014 0.00013 0.00027 0.00005 0.00031 0.00009 0.00027 0.00006 -0.00044 -0.00045 -0.00047 -0.00037 -0.00039 -0.00040 -0.00052 -0.00053 -0.00054 -0.00028 -0.00029 -0.00028 -0.00029 -0.00016 -0.00017 -0.00010 -0.00017 0.00011 0.00004 0.00023 0.00016 0.00002 -0.00005 0.00020 0.00020 0.00011 0.00011 -0.00008 -0.00007 0.00002 0.00002 -0.00017 -0.00017 -0.00010 -0.00010 -0.00008 -0.00009 -0.00001 -0.00001 -0.00047 -0.00056 -0.00048 -0.00057 -0.00042 -0.00051 -0.00054 -0.00059 -0.00056 -0.00044 -0.00049 -0.00046 0.00004 0.00018 -0.00005 0.00008 -0.00033 0.00000 0.00015 0.00007 0.00012 0.00003 -0.00003 -0.00005 -0.00003 0.00004 0.00004 -0.00001 0.00003 0.00005 -0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00011 -0.00036 -0.00018 -0.00025 0.00009 -0.00036 -0.00007 0.00015 -0.00004 0.00023 0.00007 -0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00003 -0.00009 0.00002 0.00007 0.00001 0.00002 -0.00006 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00008 -0.00005 0.00000 0.00001 0.00010 -0.00012 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00007 0.00000 0.00007 0.00002 -0.00001 -0.00001 0.00002 0.00026 0.00140 0.00154 -0.00179 -0.00165 -0.00262 -0.00272 -0.00270 0.00053 0.00042 0.00044 0.00144 0.00124 0.00144 0.00124 0.00148 0.00127 0.00004 0.00006 0.00003 0.00033 0.00035 0.00032 -0.00001 0.00000 -0.00003 -0.00235 -0.00210 -0.00238 -0.00212 -0.00220 -0.00195 -0.00006 -0.00015 0.00014 0.00005 0.00006 -0.00002 -0.00013 -0.00022 0.00011 0.00004 -0.00003 -0.00010 -0.00011 -0.00006 0.00003 0.00008 -0.00006 0.00001 0.00003 0.00010 0.00005 0.00000 0.00014 0.00009 -0.00047 -0.00060 -0.00041 -0.00054 -0.00040 -0.00053 -0.00102 -0.00111 -0.00101 -0.00088 -0.00097 -0.00087 0.00011 0.00027 -0.00004 0.00013 2.65267 1.88287 2.36600 2.64391 2.77797 1.92888 2.90340 2.92935 2.88362 2.08594 2.67962 2.67788 2.69777 2.69663 2.65774 2.07320 2.66263 2.07259 2.08541 2.08448 2.08875 2.07423 2.06810 2.88399 2.10220 2.09626 2.86784 2.56813 2.09008 2.09384 2.08430 2.07252 2.07136 1.90194 2.16994 2.04814 2.02822 1.96135 1.90489 1.88946 1.92031 1.91562 1.86970 2.10495 2.11981 2.05811 2.08731 2.13664 2.05916 2.11750 2.08634 2.07934 2.11999 2.08578 2.07740 1.91511 1.92975 1.94130 1.89477 1.89705 1.88482 2.10777 2.08472 2.09066 2.10381 2.10154 2.07779 1.93704 1.95041 1.88870 1.91853 1.89796 1.86900 2.12294 1.94730 2.21280 2.02923 2.10669 2.14716 1.93932 1.92901 1.95067 1.85589 1.89754 1.88816 2.12252 2.12325 2.03740 0.04175 -3.08286 -3.08308 0.07167 -0.24161 2.91314 -2.84736 1.28749 -0.76614 0.59126 -1.55708 2.67248 1.99180 -1.12221 -2.15619 1.01298 -0.12673 3.04244 -0.98857 1.10093 -3.08824 -3.11502 -1.02552 1.06850 1.11494 -3.07875 -0.98473 1.68424 -1.43930 -2.43928 0.72037 -0.35778 2.80186 -3.11061 0.03507 0.00435 -3.13315 3.10800 -0.03932 -0.00673 3.12913 -3.12458 0.00716 0.00444 3.13618 3.12188 -0.03054 -0.00676 3.12401 -0.00337 -3.13507 3.13415 0.00244 0.00811 -3.12280 -3.12778 0.02450 1.12992 -2.02727 -2.98667 0.13932 -0.94573 2.18026 -0.93719 1.11893 -3.06029 2.22040 -2.00667 0.09729 0.00843 -3.12606 3.13334 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.005950 0.001763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.650376e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 14 14 15 15 15 16 16 13 33 13 6 12 25 5 9 13 17 7 8 10 11 10 18 11 19 20 21 22 23 24 14 26 27 15 16 28 29 30 31 32 1.4039 0.9964 1.252 1.3991 1.47 1.0207 1.5364 1.5502 1.526 1.1038 1.418 1.4171 1.4276 1.427 1.4064 1.0971 1.409 1.0968 1.1036 1.1031 1.1053 1.0976 1.0944 1.5262 1.1124 1.1093 1.5176 1.359 1.106 1.108 1.103 1.0967 1.0961 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 6 6 12 5 5 5 9 9 13 4 4 7 3 3 10 5 5 10 5 5 11 4 4 4 20 20 21 6 6 7 6 6 8 3 3 3 14 14 26 1 1 2 12 12 15 14 14 14 28 28 29 14 14 31 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 33 12 25 25 9 13 17 13 17 17 7 8 8 10 11 11 10 18 18 11 19 19 20 21 22 21 22 22 7 23 23 8 24 24 14 26 27 26 27 27 2 4 4 15 16 16 28 29 30 29 30 30 31 32 32 108.9668 124.3488 117.36 116.2229 112.3717 109.1628 108.2623 110.0172 109.7588 107.113 120.6009 121.4579 117.9228 119.5948 122.4174 117.9837 121.3233 119.54 119.1363 121.4648 119.5067 119.0277 109.7298 110.5649 111.2334 108.5612 108.6886 107.9916 120.7649 119.4487 119.7841 120.5388 120.4112 119.0471 110.9841 111.7501 108.216 109.9189 108.7481 107.0859 121.6347 111.5664 126.7909 116.2679 120.7039 123.022 111.1164 110.5233 111.7648 106.3386 108.7208 108.1797 121.6101 121.6538 116.7349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 12 12 25 25 6 6 6 25 25 25 9 9 13 13 17 17 5 5 5 13 13 13 17 17 17 5 5 9 9 17 17 4 4 8 8 4 4 7 7 3 3 11 11 3 3 10 10 5 5 18 18 5 5 19 19 3 3 26 26 27 27 12 12 12 16 16 16 12 12 15 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 6 6 6 6 12 12 12 12 12 12 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 2 4 10 11 10 11 14 26 27 14 26 27 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 10 18 10 18 11 19 11 19 7 23 7 23 8 24 8 24 6 23 6 23 6 24 6 24 15 16 15 16 15 16 28 29 30 28 29 30 31 32 31 2.391 -176.65 -176.7276 4.0182 -13.7406 167.0053 -162.9917 73.9237 -43.7417 33.8465 -89.238 153.0965 114.0393 -64.3689 -123.623 57.9688 -7.3458 174.246 -56.6435 63.075 -176.9448 -178.4964 -58.7779 61.2023 63.8819 -176.3996 -56.4194 96.6346 -82.3458 -139.6238 41.3957 -20.3732 160.6463 -178.2217 2.0178 0.2416 -179.5189 178.0716 -2.2518 -0.3778 179.2988 -179.0312 0.4082 0.2558 179.6952 178.8768 -1.7463 -0.3888 178.9881 -0.1895 -179.627 179.5719 0.1344 0.4618 -178.9235 -179.2163 1.3984 64.7664 -116.1193 -171.1004 8.0138 -54.1639 124.9504 -53.6384 64.1737 -175.2839 127.2699 -114.918 5.6244 0.4766 -179.1259 179.5293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,15,9,7,8,10,11,12,14,4,5,6,13,3,1,2/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:33OO1NCC3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s5;s4;s6s7;s6s8;s3;s1s2s4;s12;s14;s14;s4;s7;s8;s9;s9;s9;s10;s11;s3;s12;s12;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266255 0.000000 7.775575 6.129097 0.000000 2.415091 2.442558 5.691520 0.000000 3.725873 2.825144 4.200173 1.491347 0.000000 6.386977 4.861711 1.417757 4.273764 2.782416 0.000000 4.710094 3.829174 3.705144 2.500226 1.394898 2.409625 0.000000 4.368073 3.026164 3.705189 2.499747 1.394769 2.409608 2.415893 0.000000 2.833690 3.496263 6.472151 1.542462 2.543450 5.097775 3.606767 3.118503 0.000000 5.973804 4.745609 2.429433 3.781935 2.416024 1.391228 1.394869 2.789692 4.775348 0.000000 5.708004 4.124998 2.429532 3.781638 2.415980 1.391251 2.789746 1.394869 4.418174 2.416031 0.000000 8.577110 6.795111 1.442405 6.619442 5.159220 2.533388 4.942124 4.323694 7.261386 3.782674 2.928853 0.000000 1.359231 1.224314 6.442425 1.532710 2.518878 5.068789 3.573548 3.102953 2.490852 4.741298 4.397486 7.236190 0.000000 9.992024 8.177331 2.407384 8.003352 6.521101 3.774724 6.112148 5.790151 8.685954 4.815950 4.400091 1.504564 8.642812 0.000000 10.388069 8.469725 3.000485 8.509316 7.037726 4.328811 6.469349 6.463741 9.401934 5.140694 5.133641 2.564120 9.032304 1.502451 0.000000 11.007241 9.277761 3.459668 8.945447 7.478420 4.781376 7.100895 6.698149 9.466544 5.818676 5.319714 2.485562 9.677224 1.342228 2.482285 0.000000 2.637386 3.084778 6.132506 1.098779 2.116786 4.741419 2.546492 3.392723 2.145659 3.939384 4.532674 7.216501 2.108522 8.515703 8.917839 9.479875 0.000000 4.744646 4.250606 4.571609 2.723677 2.164669 3.388518 1.086634 3.406959 3.847926 2.144325 3.876271 5.891998 3.813863 6.959496 7.206075 7.942600 2.302857 0.000000 4.122025 2.872281 4.570127 2.725646 2.166223 3.387480 3.408050 1.086710 2.992248 3.876254 2.142669 4.945400 2.991966 6.446707 7.195336 7.288407 3.781756 4.317342 0.000000 3.867442 4.412680 6.277900 2.184855 2.754552 4.972279 3.542251 3.351000 1.095659 4.598754 4.453133 7.107273 3.457134 8.471689 9.269357 9.149285 2.546741 3.744835 3.417393 0.000000 3.121641 3.487860 6.510948 2.196941 2.899619 5.193775 4.162218 2.968289 1.095745 5.161654 4.257826 7.098138 2.727318 8.570615 9.376914 9.304080 3.069873 4.621524 2.481735 1.772761 0.000000 2.554606 3.914925 7.525967 2.192078 3.482056 6.137464 4.448160 4.156871 1.095305 5.709817 5.485940 8.344966 2.765049 9.766130 10.447264 10.557171 2.435954 4.487292 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13228 0.85946 0.94980 0.86880 1.05431 1.15775 1.26856 0.25040 0.35132 0.50790 1.13248 0.85919 0.97525 0.83850 1.25489 1.13280 1.01090 0.39527 0.24631 0.35931 1.15904 0.83127 0.80789 0.73435 0.94051 1.13472 1.05798 0.14527 0.36267 0.27005 1.17423 0.81397 0.72376 0.64576 0.89841 0.86147 0.90777 0.07156 0.12223 0.14653 1.17427 0.81401 0.75043 0.35171 0.89285 0.85332 0.89055 -0.17473 0.02735 -0.17742 1.17439 0.81403 0.77082 0.26935 0.83286 0.84731 0.90887 -0.08551 0.06824 -0.09357 1.17436 0.81401 0.75273 0.53573 0.92943 0.82159 0.88053 0.13640 0.23324 0.19572 1.17435 0.81391 0.75152 0.55012 0.93293 0.81312 0.88540 0.09013 0.19074 0.18628 1.17423 0.81431 0.72652 0.69447 0.93410 0.91579 0.86904 0.22009 0.22018 0.14371 1.17426 0.81410 0.74361 0.52456 0.92734 0.84915 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-565.0655 -512.5921 341.5087 25.5034 26.6369 8.3680 -38.5050 19.6557 -1185.9102 -1211.9765 -168.4083 -24.6373 -1.9026 32.0589 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,9,7,8,10,11,12,14,4,5,6,13,3,1,2/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:33OO1NCC3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s5;s4;s6s7;s6s8;s3;s1s2s4;s12;s14;s14;s4;s7;s8;s9;s9;s9;s10;s11;s3;s12;s12;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319933 0.000000 7.032314 6.901973 0.000000 2.423726 2.486819 5.808577 0.000000 3.276071 3.233075 4.272532 1.536429 0.000000 5.728745 5.601730 1.399062 4.409949 2.873865 0.000000 4.004857 4.534575 3.732876 2.566968 1.417971 2.463755 0.000000 4.057539 3.286722 3.755355 2.577057 1.417081 2.462697 2.429129 0.000000 3.652668 2.968421 6.545437 1.550172 2.564504 5.185488 3.616986 3.198565 0.000000 5.183093 5.554129 2.442974 3.867920 2.462158 1.427581 1.406435 2.813182 4.799627 0.000000 5.228335 4.588563 2.476714 3.878009 2.465342 1.426970 2.817038 1.409021 4.492813 2.446620 0.000000 7.970885 7.500291 1.469977 6.770358 5.261785 2.537515 4.999854 4.403162 7.369478 3.824579 2.994655 0.000000 1.403903 1.251955 6.496649 1.525964 2.495673 5.138226 3.623326 3.066205 2.520126 4.798605 4.394128 7.317078 0.000000 9.186365 8.876502 2.469165 8.144456 6.617558 3.792846 6.183382 5.848904 8.830950 4.885396 4.449783 1.526161 8.658848 0.000000 9.142140 9.080380 3.092663 8.477698 6.980622 4.288409 6.475990 6.316238 9.381734 5.207177 5.005080 2.585026 8.822849 1.517604 0.000000 10.405268 10.008529 3.493467 9.191034 7.667461 4.834989 7.206907 6.888453 9.742452 5.884809 5.485130 2.508799 9.806194 1.359000 2.529404 0.000000 2.415983 3.298007 6.233691 1.103812 2.154510 4.867372 2.613866 3.457678 2.185943 4.018562 4.619223 7.351391 2.130316 8.644268 8.899405 9.693849 0.000000 3.998047 4.974354 4.605522 2.765870 2.179037 3.450689 1.097090 3.427279 3.833826 2.164299 3.914079 5.956291 3.883319 7.043685 7.259041 8.039893 2.351346 0.000000 4.089637 2.701335 4.637862 2.782317 2.177607 3.449097 3.426880 1.096762 3.100267 3.909877 2.165167 5.045048 2.900307 6.512990 7.001966 7.524790 3.831355 4.339675 0.000000 4.500632 4.022143 6.363820 2.185379 2.786078 5.070032 3.512099 3.485467 1.103557 4.595364 4.576447 7.241817 3.477182 8.682072 9.345547 9.489917 2.545415 3.654923 3.611100 0.000000 4.102455 2.747630 6.486405 2.195694 2.849385 5.179079 4.098722 2.963719 1.103063 5.097226 4.234076 7.107529 2.763824 8.612674 9.233398 9.495240 3.102750 4.555134 2.537241 1.791524 0.000000 3.744182 3.186128 7.623475 2.205881 3.525799 6.251628 4.515188 4.226110 1.105332 5.782889 5.560883 8.463915 2.794443 9.921218 10.433448 10.845438 2.521112 4.548199 4.022454 1.794799 1.786535 0.000000 5.925596 6.549764 2.670939 4.738127 3.451425 2.187136 2.171755 3.910763 5.682768 1.097634 3.444277 4.139651 5.706508 4.920533 5.146157 5.834538 4.691515 2.485833 5.007451 5.375297 6.080248 6.615415 0.000000 5.991178 5.034230 2.741443 4.739570 3.445512 2.194311 3.911137 2.163434 5.196828 3.447639 1.094398 2.675666 5.083464 4.140689 4.801731 5.111108 5.579289 5.008222 2.472679 5.325262 4.734006 6.247323 4.362590 0.000000 7.569213 7.658279 1.020704 6.326020 4.815554 2.076487 4.005147 4.533456 7.082452 2.607260 3.366644 2.128057 7.130497 2.605813 3.157885 3.432177 6.604787 4.700696 5.491380 6.790804 7.141653 8.142120 2.402756 3.735646 0.000000 8.415511 7.727271 2.147142 6.956567 5.499759 2.979629 5.347211 4.567433 7.326360 4.261981 3.219210 1.112422 7.608578 2.173350 3.521093 2.606531 7.599465 6.319995 5.112398 7.106596 6.982361 8.428796 4.636851 2.767704 2.706414 0.000000 7.566438 6.943820 2.100199 6.574410 5.128246 2.734557 5.109093 4.091506 7.216209 4.115017 2.738836 1.109293 6.903056 2.155912 2.793956 3.242525 7.252734 6.131304 4.567336 7.250582 6.855765 8.283523 4.622170 2.161988 2.968539 1.786932 0.000000 8.452816 8.637586 2.769723 7.887054 6.413729 3.831245 5.770231 5.943205 8.903350 4.512158 4.732825 2.824712 8.254712 2.176191 1.106019 3.293120 8.201654 6.458997 6.732101 8.869778 8.872122 9.925958 4.341982 4.767704 2.700348 3.870317 3.078969 0.000000 8.954210 8.772515 3.562362 8.476709 7.034356 4.551466 6.717545 6.245935 9.405226 5.575515 4.992828 2.894218 8.638272 2.170222 1.108015 3.221236 8.977513 7.561567 6.799626 9.491374 9.175725 10.433064 5.686926 4.651242 3.887662 3.840097 2.658663 1.772135 0.000000 10.160946 10.168436 4.051413 9.529347 8.029289 5.307571 7.445552 7.405658 10.443851 6.139374 6.089794 3.533688 9.890051 2.181969 1.102968 2.671770 9.908083 8.169195 8.103109 10.373359 10.315519 11.496776 5.946871 5.880908 3.930428 4.345716 3.826317 1.795240 1.790761 0.000000 10.621744 10.073341 3.745963 9.192836 7.703014 4.974409 7.310126 6.889882 9.574838 6.044151 5.522028 2.739347 9.902966 2.147583 3.534237 1.096732 9.735174 8.159664 7.478539 9.244908 9.282266 10.679199 6.057587 5.104928 3.722519 2.368214 3.541575 4.217839 4.157288 3.766256 0.000000 11.309556 10.996125 4.418719 10.187150 8.655469 5.796454 8.126269 7.912144 10.791553 6.770206 6.507685 3.521927 10.777434 2.147515 2.782042 1.096118 10.651381 8.912090 8.560930 10.538409 10.566312 11.892136 6.611864 6.143008 4.232837 3.700358 4.171658 3.612340 3.496078 2.465048 1.867057 0.000000 0.996369 2.387966 7.598340 3.287800 4.061598 6.345758 4.854353 4.617335 4.397365 5.935220 5.745859 8.433186 1.967988 9.615444 9.483154 10.871450 3.398003 4.922734 4.494317 5.332869 4.686738 4.414630 6.695561 6.391516 8.193629 8.917852 7.917575 8.827630 9.187147 10.496638 11.133073 11.754915 0.000000 1.3523260 0.1837765 0.1817955 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7410 LenP2D= 24182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.73D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.450162409655 -709.484208186212 -0.034045776556 -709.700624484188 -0.216416297976 -708.866668831047 0.833955653141 -709.745971639764 -0.879302808717 -709.829168260466 -0.083196620702 -709.830591101216 -0.001422840751 -709.830720108159 -0.000129006943 -709.830739402869 -0.000019294710 -709.830766699482 -0.000027296613 -709.830766303882 0.000000395600 -709.830766952310 -0.000000648428 -709.830766974432 -0.000000022122 -709.830766997289 -0.000000022856 -709.830766999788 -0.000000002499 -709.830766999807 -0.000000000019 -709.830766999850 -0.000000000043 -709.830767000 17 7.072056416158e+02 -3.719569789170e+03 1.270196870740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 2818572288 MDV= 2639539979 LenX= 2639539979 LenY= 2639501902 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42235617e-01 3.53286280e-01 5.05959760e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 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 -0.027495032 0.017064015 -0.001768984 0.015537655 -0.040018786 0.004752838 -0.026155169 0.007922598 0.013969982 -0.021035748 0.000929584 0.000455795 -0.015237531 -0.001630434 -0.001983446 0.050040475 -0.005799520 -0.001257336 0.005970436 0.003245923 0.005051799 0.007161372 -0.002601457 -0.004940646 -0.003303596 0.005847657 -0.003453696 -0.007945883 0.011449946 0.014761142 -0.011714355 -0.011156418 -0.018911769 0.002243369 0.003776947 0.000485543 0.019011392 0.024879697 -0.001529242 0.002758807 -0.004338021 0.001662988 0.003234415 -0.000533050 0.001019785 0.005777591 0.004851919 -0.007623881 -0.003130753 0.004477534 0.004288362 -0.004915172 0.002736425 0.004095068 -0.004120380 -0.002897394 -0.003032764 0.004063383 0.004080730 -0.000154137 0.002619773 -0.003038909 -0.004661037 -0.005399996 -0.000543657 0.000941866 0.005006729 0.002527829 0.004516342 0.005932376 -0.002148628 -0.002225405 0.004107034 0.001408611 0.000511336 0.001287778 0.001307777 -0.009865496 -0.004548763 -0.009981558 -0.001442111 -0.004393730 0.000525424 0.007831839 -0.004438085 -0.006490715 0.003148850 0.005208948 0.001274269 -0.000067854 -0.000901380 0.003740063 -0.006937010 0.007506157 0.000228503 0.000945305 -0.002732117 -0.011096907 0.001415972 0.050040475 0.010291751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.847282030941 -709.847325103952 -0.000043073011 -709.847294900985 0.000030202966 -709.847293307319 0.000001593666 -709.847295334732 -0.000002027413 -709.847295395845 -0.000000061114 -709.847295434376 -0.000000038531 -709.847295436190 -0.000000001814 -709.847295436443 -0.000000000253 -709.847295436502 -0.000000000059 -709.847295436458 0.000000000044 -709.847295436 11 7.062687653870e+02 -3.692411805452e+03 1.257078374350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 2818572288 MDV= 2639539979 LenX= 2639539979 LenY= 2639501902 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805360 -18.760907 -14.011163 -10.030060 -9.944362 -9.939202 -9.924677 -9.921651 -9.903326 -9.900166 -9.897626 -9.896824 -9.896298 -9.895657 -9.894512 -9.885462 -1.010183 -0.929787 -0.855284 -0.770849 -0.739255 -0.716697 -0.670004 -0.656338 -0.627428 -0.613917 -0.603784 -0.555979 -0.538946 -0.510483 -0.492786 -0.471371 -0.452357 -0.432763 -0.428531 -0.416409 -0.407400 -0.402812 -0.389608 -0.379851 -0.375406 -0.367882 -0.363487 -0.354225 -0.351782 -0.343988 -0.330950 -0.327221 -0.319003 -0.312511 -0.308220 -0.297284 -0.290572 -0.270051 -0.253525 -0.230787 -0.226552 -0.218907 -0.164443 -0.048621 -0.033304 -0.030741 -0.009276 0.043300 0.067337 0.085289 0.094030 0.102721 0.108027 0.111456 0.117885 0.123652 0.127326 0.129438 0.134560 0.148585 0.152513 0.156046 0.163197 0.172909 0.175733 0.179614 0.180305 0.185333 0.195179 0.201531 0.214317 0.221800 0.228029 0.238186 0.240846 0.250248 0.258575 0.262551 0.269791 0.283114 0.285915 0.296961 0.306917 0.318590 0.322508 0.327601 0.334836 0.343264 0.354288 0.356938 0.358259 0.365998 0.370119 0.382219 0.392909 0.401225 0.408497 0.412870 0.423650 0.433997 0.437687 0.438455 0.460835 0.464484 0.476110 0.477678 0.485428 0.506761 0.519375 0.522245 0.538614 0.551634 0.572098 0.586412 0.615998 0.626694 0.635239 0.648460 0.661950 0.669696 0.673239 0.695557 0.718412 0.750175 0.784406 0.798389 0.811068 0.816925 0.845032 0.848707 0.866507 0.904044 0.908939 0.929606 0.936145 0.954929 0.969918 0.979833 0.986154 1.026757 1.045407 1.056408 1.070696 1.092211 1.093800 1.103755 1.115553 1.125858 1.145171 1.164670 1.181853 1.190728 1.195851 1.224812 1.273624 1.339198 1.352272 1.379016 1.484288 1.547527 1.619756 1.707795 22.296982 22.397882 22.450637 22.560304 22.585347 22.587071 22.603364 22.642538 22.653643 22.682220 22.691056 22.739880 22.798079 31.544876 41.458328 41.544039 29.116126 29.117095 22.046345 15.957216 15.957202 15.958065 15.957330 15.956546 15.955371 15.955053 15.956002 15.954877 15.954378 15.956180 15.954596 15.956913 2.509860 2.856358 1.814948 1.493211 1.510876 1.534022 1.579355 1.627964 1.416121 1.526603 1.621059 1.484212 1.592670 1.622569 1.319971 1.304039 1.368995 1.399272 1.353317 1.091855 1.562159 1.729691 1.395516 1.299048 1.338178 1.196671 1.186305 1.218529 1.294132 1.800813 1.194514 1.412557 1.213379 1.480140 1.285910 1.495993 1.371289 2.393783 1.343290 1.150461 2.332026 1.157513 1.545911 2.235538 1.374840 1.378499 1.700821 1.553702 1.240578 1.122066 1.269595 1.222188 1.547832 1.090570 1.141286 1.130989 2.000352 1.168787 1.178108 1.333223 1.339901 1.270586 1.353819 1.226032 1.210739 1.097955 1.219538 1.215530 1.206457 1.106252 1.132677 1.439416 1.240395 1.295864 1.739689 1.402216 1.382578 1.322822 1.598219 1.388151 1.649000 1.638730 1.292001 1.604952 1.664138 1.536137 1.564004 1.698067 2.047297 1.692517 1.568168 1.695105 1.973900 1.753622 1.751415 1.769156 1.829999 2.256406 1.849037 2.010364 1.962412 1.679430 2.501578 2.063368 2.386044 2.244697 1.814415 2.644464 1.891759 2.193884 1.872787 2.517767 3.047762 2.214788 2.785729 1.929487 3.069298 2.455052 2.177793 2.183720 2.388718 2.048985 2.289703 2.334631 2.705502 2.503095 2.745989 2.766588 2.747568 2.685251 2.874391 2.984256 2.952110 3.003263 2.944981 2.904385 2.889948 2.766349 2.694881 2.941046 2.897288 2.807871 3.009418 2.648668 2.605803 2.611385 2.698043 2.641919 2.718820 2.888812 2.640466 2.628062 2.642979 2.549239 2.735421 2.847836 2.849967 2.835981 3.006367 3.883431 4.763459 5.206204 57.410245 57.404638 57.400069 57.410518 57.402272 57.394782 57.400058 57.399235 57.397202 57.383908 57.393449 57.399044 57.383652 80.070696 105.854375 105.841758 7.062687653870D+02 PT3406.200S 2017-04-10T23:49:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N 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 -0.400567 -0.204900 -0.443736 -0.365697 0.597649 0.493195 -0.473734 -0.388497 -0.712436 -0.439453 -0.397545 -0.481445 0.148378 0.460146 -0.791447 -0.736452 0.250031 0.233533 0.231267 0.234163 0.218827 0.244922 0.221600 0.244877 0.289877 0.227954 0.216342 0.220195 0.232374 0.231680 0.233383 0.227927 0.377590 0.00000 -9.93920 -9.92468 -9.92165 -9.90333 -9.90017 -9.89763 -9.89682 -9.89630 -9.89566 -9.89451 -9.88546 -1.01018 -0.92979 -0.85528 -0.77085 -0.73926 -0.71670 -0.67000 -0.65634 -0.62743 -0.61392 -0.60378 -0.55598 -0.53895 -0.51048 -0.49279 -0.47137 -0.45236 -0.43276 -0.42853 -0.41641 -0.40740 -0.40281 -0.38961 -0.37985 -0.37541 -0.36788 -0.36349 -0.35423 -0.35178 -0.34399 -0.33095 -0.32722 -0.31900 -0.31251 -0.30822 -0.29728 -0.29057 -0.27005 -0.25353 -0.23079 -0.22655 -0.21891 -0.16444 -0.04862 -0.03330 -0.03074 -0.00928 0.04330 0.06734 0.08529 0.09403 0.10272 0.10803 0.11146 0.11789 0.12365 0.12733 0.12944 0.13456 0.14859 0.15251 0.15605 0.16320 0.17291 0.17573 0.17961 0.18030 0.18533 0.19518 0.20153 0.21432 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H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85934 0.95713 0.88490 1.22771 1.10048 1.11111 0.47488 0.31841 0.34405 1.13254 0.85916 0.97574 0.85395 1.05888 1.16061 1.15698 0.38847 0.31742 0.34137 1.15908 0.83123 0.81126 0.74234 0.94205 1.09189 1.08695 0.12164 0.31898 0.32333 1.17427 0.81402 0.72252 0.65738 0.87571 0.84911 0.92297 0.08340 0.08665 0.14110 1.17435 0.81402 0.74898 0.39575 0.86843 0.85158 0.87364 -0.15972 0.03159 -0.11004 1.17442 0.81411 0.76826 0.30975 0.83391 0.84978 0.88165 -0.08198 0.04972 -0.06481 1.17441 0.81404 0.75253 0.55224 0.92153 0.82657 0.86009 0.12163 0.22024 0.19585 1.17438 0.81396 0.74929 0.57560 0.92226 0.82788 0.86293 0.07058 0.20123 0.19335 1.17426 0.81434 0.72601 0.69830 0.91858 0.91692 0.86849 0.21152 0.22017 0.14852 1.17432 0.81413 0.74356 0.54294 0.91640 0.84988 0.86640 0.13886 0.20838 0.17161 1.17430 0.81411 0.74363 0.54104 0.92011 0.84906 0.86882 0.06509 0.21860 0.18013 1.17429 0.81421 0.72976 0.69806 0.86028 0.91185 0.87565 0.10379 0.17617 0.13811 1.17473 0.81385 0.81146 0.26020 0.72207 0.90659 0.77748 0.17227 0.11860 0.06335 1.17450 0.81407 0.76069 0.35210 0.89875 0.79732 0.84323 -0.13108 0.09100 -0.08498 1.17421 0.81432 0.72412 0.72889 0.93472 0.90366 0.88930 0.24343 0.20531 0.17348 1.17444 0.81423 0.75098 0.61918 0.92710 0.81542 0.87381 0.18841 0.27116 0.28552 0.51336 0.24306 0.51668 0.25475 0.51367 0.23343 0.50984 0.26216 0.50917 0.25067 0.51065 0.27113 0.51560 0.26824 0.51746 0.25361 0.49831 0.21156 0.51324 0.26143 0.51195 0.28070 0.50693 0.25788 0.50673 0.26621 0.51032 0.26224 0.51316 0.25964 0.51299 0.26114 0.47409 0.15420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N 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 -0.410404 -0.245116 -0.428725 -0.327122 0.511427 0.465192 -0.439120 -0.391460 -0.697112 -0.426483 -0.374891 -0.482176 0.179414 0.484423 -0.791423 -0.720234 0.243582 0.228569 0.252896 0.228004 0.240161 0.218218 0.216158 0.228937 0.290130 0.225336 0.207344 0.235193 0.227056 0.227443 0.227207 0.225864 0.371711 0.00000 1.02944826e+00 3.71861699e-01 4.83022630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6166 0.9452 1.2277 3.0409 -86.4087 -93.7525 -95.6973 -2.1131 -3.3687 -1.8100 5.5441 -1.7997 -3.7445 -2.1131 -3.3687 -1.8100 9.4185 -15.1232 11.0850 -13.9426 3.2845 39.0341 4.5226 0.6888 24.0122 18.5510 -6511.5152 -621.0103 -586.0329 71.7584 -99.6358 57.4902 -10.6173 -56.1820 16.8423 -1204.6288 -1256.1507 -182.5133 -139.9740 -79.9591 31.8282 0 -709.8472954 3.954E-9 2.019E-5 4.1219225,-1.3380031,-2.7839194,-1.5710718,-2.5045754,-1.3456663 C01 [X(C13H17N1O2)] 1.0294483 0.3718617 0.4830226 @ 0.000015519 0.000000505 -0.000065764 -0.000018587 -0.000042841 -0.000037971 -0.000025801 -0.000035805 0.000077421 -0.000059002 -0.000017973 -0.000013605 0.000007960 -0.000013746 -0.000002997 0.000024203 0.000009576 -0.000025094 0.000017097 -0.000000001 0.000010924 -0.000008572 0.000000152 0.000004753 0.000008246 0.000010287 0.000002491 -0.000029598 0.000005586 0.000000216 -0.000020624 0.000002125 -0.000005957 0.000036026 -0.000003540 -0.000040535 0.000032379 0.000052637 0.000091775 -0.000006165 0.000002877 0.000003202 0.000006102 0.000003009 -0.000004182 -0.000004225 -0.000001577 0.000000292 0.000008536 0.000013756 0.000005869 -0.000000613 -0.000000545 -0.000000025 0.000002127 -0.000002013 -0.000000636 0.000002148 -0.000002424 -0.000000084 0.000006365 0.000002867 0.000002264 0.000002774 0.000000278 0.000004815 0.000004772 0.000002160 -0.000002754 -0.000005348 0.000002771 0.000000595 0.000009767 0.000015550 -0.000013803 -0.000007018 0.000000994 0.000000509 0.000006815 0.000000334 0.000004441 -0.000001530 -0.000002209 -0.000000578 -0.000006326 -0.000000055 0.000002336 -0.000000994 -0.000002536 -0.000002871 0.000001295 -0.000000166 0.000001487 -0.000000407 -0.000003696 -0.000002245 0.000002679 0.000003663 0.000005714 202.1445999999999 AuxInfo=1/0/N:16,15,9,7,8,10,11,12,14,4,5,6,13,3,1,2/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:33OO1NCC3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s5;s4;s6s7;s6s8;s3;s1s2s4;s12;s14;s14;s4;s7;s8;s9;s9;s9;s10;s11;s3;s12;s12;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000002097 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,9,7,8,10,11,12,14,4,5,6,13,3,1,2/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:33OO1NCC3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s5;s4;s6s7;s6s8;s3;s1s2s4;s12;s14;s14;s4;s7;s8;s9;s9;s9;s10;s11;s3;s12;s12;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10877.inp" -scrdir="/scratch/" chk=000002097-Freq.chk nprocshared=8 mem=21GB #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 000002097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 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 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 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 (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| 0.000189 0.000041 0.089536 0.029855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.463461e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.2173824298 194 452 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,15,9,7,8,10,11,12,14,4,5,6,13,3,1,2/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:33OO1NCC3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s5;s4;s6s7;s6s8;s3;s1s2s4;s12;s14;s14;s4;s7;s8;s9;s9;s9;s10;s11;s3;s12;s12;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319933 0.000000 7.032315 6.901972 0.000000 2.423726 2.486819 5.808578 0.000000 3.276071 3.233075 4.272532 1.536430 0.000000 5.728745 5.601729 1.399062 4.409949 2.873865 0.000000 4.004858 4.534575 3.732876 2.566968 1.417971 2.463755 0.000000 4.057539 3.286722 3.755355 2.577056 1.417080 2.462697 2.429129 0.000000 3.652668 2.968421 6.545437 1.550172 2.564504 5.185488 3.616987 3.198565 0.000000 5.183093 5.554129 2.442975 3.867920 2.462158 1.427582 1.406434 2.813182 4.799628 0.000000 5.228336 4.588563 2.476714 3.878009 2.465342 1.426970 2.817037 1.409022 4.492813 2.446620 0.000000 7.970885 7.500291 1.469976 6.770358 5.261784 2.537514 4.999853 4.403162 7.369478 3.824579 2.994654 0.000000 1.403904 1.251955 6.496649 1.525964 2.495673 5.138226 3.623326 3.066204 2.520126 4.798605 4.394128 7.317078 0.000000 9.186365 8.876501 2.469164 8.144456 6.617558 3.792846 6.183381 5.848905 8.830950 4.885396 4.449783 1.526161 8.658847 0.000000 9.142140 9.080380 3.092663 8.477699 6.980622 4.288409 6.475990 6.316238 9.381734 5.207177 5.005080 2.585026 8.822849 1.517604 0.000000 10.405269 10.008529 3.493467 9.191034 7.667461 4.834989 7.206907 6.888454 9.742453 5.884810 5.485130 2.508800 9.806194 1.359001 2.529404 0.000000 2.415983 3.298007 6.233690 1.103813 2.154510 4.867372 2.613866 3.457677 2.185943 4.018561 4.619222 7.351390 2.130317 8.644267 8.899405 9.693849 0.000000 3.998047 4.974354 4.605522 2.765870 2.179037 3.450689 1.097090 3.427278 3.833826 2.164298 3.914078 5.956290 3.883318 7.043685 7.259041 8.039892 2.351346 0.000000 4.089637 2.701334 4.637862 2.782317 2.177607 3.449096 3.426880 1.096762 3.100267 3.909877 2.165167 5.045048 2.900306 6.512989 7.001966 7.524790 3.831355 4.339675 0.000000 4.500633 4.022143 6.363820 2.185379 2.786078 5.070032 3.512099 3.485466 1.103558 4.595363 4.576447 7.241816 3.477182 8.682072 9.345547 9.489917 2.545415 3.654923 3.611100 0.000000 4.102455 2.747630 6.486405 2.195693 2.849385 5.179079 4.098722 2.963718 1.103063 5.097226 4.234076 7.107529 2.763824 8.612674 9.233398 9.495240 3.102750 4.555133 2.537240 1.791525 0.000000 3.744182 3.186128 7.623475 2.205880 3.525799 6.251629 4.515188 4.226110 1.105332 5.782889 5.560883 8.463914 2.794442 9.921218 10.433448 10.845439 2.521112 4.548199 4.022454 1.794800 1.786535 0.000000 5.925596 6.549763 2.670939 4.738127 3.451425 2.187135 2.171755 3.910762 5.682768 1.097634 3.444277 4.139651 5.706508 4.920533 5.146157 5.834538 4.691515 2.485833 5.007451 5.375297 6.080248 6.615415 0.000000 5.991179 5.034231 2.741443 4.739571 3.445512 2.194311 3.911137 2.163436 5.196829 3.447640 1.094399 2.675665 5.083464 4.140688 4.801731 5.111108 5.579290 5.008222 2.472679 5.325262 4.734006 6.247324 4.362591 0.000000 7.569213 7.658279 1.020705 6.326020 4.815554 2.076487 4.005147 4.533457 7.082453 2.607260 3.366644 2.128056 7.130497 2.605814 3.157885 3.432177 6.604787 4.700695 5.491380 6.790804 7.141653 8.142121 2.402756 3.735647 0.000000 8.415512 7.727272 2.147142 6.956568 5.499759 2.979629 5.347211 4.567434 7.326361 4.261982 3.219211 1.112422 7.608579 2.173349 3.521093 2.606531 7.599465 6.319995 5.112399 7.106596 6.982361 8.428796 4.636851 2.767704 2.706415 0.000000 7.566438 6.943820 2.100198 6.574410 5.128245 2.734557 5.109093 4.091506 7.216209 4.115018 2.738836 1.109293 6.903056 2.155911 2.793957 3.242526 7.252734 6.131304 4.567336 7.250581 6.855765 8.283523 4.622170 2.161988 2.968539 1.786932 0.000000 8.452816 8.637586 2.769723 7.887055 6.413729 3.831245 5.770231 5.943206 8.903351 4.512158 4.732825 2.824712 8.254713 2.176191 1.106019 3.293120 8.201654 6.458997 6.732101 8.869778 8.872122 9.925959 4.341982 4.767705 2.700348 3.870318 3.078969 0.000000 8.954211 8.772515 3.562362 8.476709 7.034356 4.551466 6.717545 6.245936 9.405226 5.575516 4.992828 2.894219 8.638272 2.170222 1.108014 3.221236 8.977513 7.561567 6.799626 9.491374 9.175725 10.433065 5.686926 4.651242 3.887662 3.840097 2.658663 1.772135 0.000000 10.160947 10.168436 4.051413 9.529348 8.029289 5.307572 7.445552 7.405659 10.443852 6.139375 6.089795 3.533689 9.890051 2.181970 1.102968 2.671770 9.908083 8.169195 8.103110 10.373359 10.315520 11.496776 5.946872 5.880909 3.930428 4.345716 3.826318 1.795240 1.790760 0.000000 10.621744 10.073341 3.745962 9.192836 7.703013 4.974409 7.310126 6.889882 9.574838 6.044151 5.522028 2.739347 9.902966 2.147583 3.534237 1.096732 9.735173 8.159664 7.478539 9.244907 9.282266 10.679199 6.057587 5.104928 3.722518 2.368213 3.541575 4.217839 4.157288 3.766257 0.000000 11.309557 10.996125 4.418719 10.187150 8.655469 5.796454 8.126268 7.912144 10.791554 6.770206 6.507685 3.521927 10.777433 2.147515 2.782042 1.096117 10.651380 8.912090 8.560930 10.538408 10.566311 11.892136 6.611864 6.143008 4.232837 3.700357 4.171658 3.612339 3.496077 2.465048 1.867057 0.000000 0.996369 2.387966 7.598339 3.287800 4.061598 6.345758 4.854353 4.617334 4.397365 5.935219 5.745858 8.433186 1.967988 9.615443 9.483154 10.871449 3.398003 4.922733 4.494317 5.332868 4.686737 4.414629 6.695561 6.391516 8.193628 8.917852 7.917575 8.827630 9.187147 10.496638 11.133073 11.754914 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,9,7,8,10,11,12,14,4,5,6,13,3,1,2/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:33OO1NCC3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s5;s4;s6s7;s6s8;s3;s1s2s4;s12;s14;s14;s4;s7;s8;s9;s9;s9;s10;s11;s3;s12;s12;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3523261 0.1837765 0.1817955 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7410 LenP2D= 24182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.73D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.491512620302 -709.512198971999 -0.020686351696 -709.707984989897 -0.195786017899 -708.958273302624 0.749711687273 -709.776058183537 -0.817784880913 -709.844652767223 -0.068594583686 -709.846953039334 -0.002300272111 -709.847154219837 -0.000201180503 -709.847174927510 -0.000020707673 -709.847254702859 -0.000079775349 -709.847253892389 0.000000810470 -709.847255072921 -0.000001180532 -709.847255069482 0.000000003439 -709.847255135318 -0.000000065836 -709.847255136507 -0.000000001189 -709.847255136564 -0.000000000056 -709.847255136580 -0.000000000017 -709.847255136588 -0.000000000008 -709.847255137 18 7.062689531329e+02 -3.692412197332e+03 1.257078606633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739974. IVT= 134564 IEndB= 134564 NGot= 2818572288 MDV= 2639539655 LenX= 2639539655 LenY= 2639501578 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615158. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 4.28D+02 1.11D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.06D+02 3.00D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 3.56D-01 4.75D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.03D-04 9.67D-04. 57 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 9.08D-09 7.23D-06. 4 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 5.48D-13 9.50D-08. 1 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 3.52D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 458 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.306 9.590 114.283 2.828 -2.971 133.403 376.143 26.659 184.679 4.702 -23.774 279.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1335.600S 2017-04-10T23:52:54.000+02:00 -18.80537 -18.76091 -14.01116 -10.03006 -9.94435 -9.93920 -9.92468 -9.92165 -9.90330 -9.90016 -9.89762 -9.89682 -9.89629 -9.89566 -9.89451 -9.88546 -1.01019 -0.92979 -0.85528 -0.77084 -0.73925 -0.71669 -0.67000 -0.65633 -0.62743 -0.61391 -0.60378 -0.55598 -0.53894 -0.51048 -0.49278 -0.47137 -0.45236 -0.43276 -0.42853 -0.41641 -0.40740 -0.40281 -0.38961 -0.37985 -0.37540 -0.36788 -0.36349 -0.35422 -0.35178 -0.34399 -0.33095 -0.32722 -0.31900 -0.31251 -0.30822 -0.29728 -0.29057 -0.27005 -0.25352 -0.23078 -0.22656 -0.21890 -0.16444 -0.04862 -0.03329 -0.03073 -0.00928 0.04330 0.06733 0.08530 0.09402 0.10273 0.10803 0.11146 0.11788 0.12365 0.12734 0.12944 0.13456 0.14858 0.15251 0.15606 0.16319 0.17291 0.17574 0.17962 0.18030 0.18532 0.19518 0.20152 0.21432 0.22179 0.22804 0.23822 0.24084 0.25026 0.25858 0.26255 0.26983 0.28310 0.28591 0.29696 0.30696 0.31860 0.32249 0.32761 0.33484 0.34328 0.35429 0.35698 0.35829 0.36601 0.37012 0.38225 0.39291 0.40123 0.40852 0.41284 0.42360 0.43399 0.43771 0.43847 0.46084 0.46451 0.47613 0.47768 0.48545 0.50676 0.51938 0.52226 0.53866 0.55165 0.57210 0.58641 0.61600 0.62670 0.63527 0.64848 0.66196 0.66970 0.67325 0.69557 0.71841 0.75020 0.78441 0.79841 0.81109 0.81694 0.84503 0.84873 0.86653 0.90404 0.90894 0.92960 0.93615 0.95492 0.96991 0.97981 0.98616 1.02675 1.04539 1.05639 1.07067 1.09221 1.09380 1.10375 1.11557 1.12586 1.14520 1.16469 1.18183 1.19074 1.19585 1.22481 1.27359 1.33920 1.35228 1.37904 1.48429 1.54754 1.61977 1.70782 22.29699 22.39789 22.45064 22.56031 22.58535 22.58707 22.60337 22.64253 22.65365 22.68223 22.69106 22.73988 22.79809 31.54488 41.45832 41.54404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N 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 -0.410423 -0.245142 -0.428750 -0.327220 0.511598 0.465336 -0.439082 -0.391489 -0.697104 -0.426463 -0.375040 -0.482253 0.179495 0.484410 -0.791457 -0.720185 0.243593 0.228530 0.252874 0.228000 0.240154 0.218212 0.216162 0.228924 0.290131 0.225359 0.207353 0.235200 0.227067 0.227450 0.227181 0.225857 0.371720 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 O O N C C C C C C C C C C C C C -0.038703 -0.245142 -0.138618 -0.083626 0.511598 0.465336 -0.210552 -0.138615 -0.010738 -0.210301 -0.146116 -0.049541 0.179495 0.484410 -0.101740 -0.267147 0.00000 -1.03636977e+00 -1.83711397e-01 5.68626599e-01 2.39305856e+02 9.58980083e+00 1.14283251e+02 2.82800173e+00 -2.97114657e+00 1.33403325e+02 -14.5198 -7.7731 -5.2956 -0.0006 -0.0005 -0.0005 22.6144 25.7762 41.0310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3478 25.5268 41.0142 46.8306 68.7608 77.1076 124.9459 131.4924 153.1469 206.1465 214.0957 216.9734 232.8685 295.7460 361.7266 367.7421 390.5189 409.9092 411.9530 430.3816 468.3690 517.9522 527.8013 555.7311 601.1009 621.0049 636.8898 693.1955 714.5503 728.2459 774.1940 807.1373 813.2425 819.4546 828.0418 846.1451 937.6254 953.5509 958.0314 959.8379 976.8228 987.8669 1001.9473 1030.1962 1032.1122 1055.1255 1068.8647 1086.5519 1099.8069 1134.2393 1190.5758 1201.4013 1218.1777 1235.0887 1272.6597 1277.6728 1293.8601 1327.9517 1344.7738 1345.5127 1381.0607 1388.9108 1390.5981 1423.0317 1430.9062 1455.3996 1467.7362 1472.0201 1473.3970 1475.2973 1485.1802 1520.1877 1580.6490 1631.8991 1655.6485 1674.5798 2927.6025 2971.2396 2990.1641 2990.6312 3041.3549 3047.6136 3087.3676 3090.1314 3092.9650 3105.1578 3108.3550 3128.0205 3133.9986 3155.7843 3193.7671 3502.9209 3551.1860 4.2208 3.3865 4.9461 3.9730 5.0275 3.2435 2.2736 4.8522 1.3188 2.9181 1.4294 2.3019 3.2204 5.1547 3.5409 3.6939 2.4811 2.9197 2.8875 1.3277 3.1608 2.6703 2.3779 2.6866 2.9425 1.6810 5.8154 2.2465 1.4059 3.2519 3.5315 1.8187 1.6764 2.9550 2.2569 3.3173 1.3799 1.3450 1.3428 1.3290 1.7236 2.4279 2.4746 2.0802 1.6667 1.6441 1.6881 2.6197 3.1176 1.4619 1.2663 1.5486 1.2019 1.6312 1.5760 1.6374 2.5316 1.4678 2.0012 1.6073 2.6603 1.2093 1.2366 3.3657 1.1829 1.0532 1.0639 1.4713 1.0710 1.0901 1.1269 3.0020 5.1436 6.4338 8.0076 5.0361 1.0628 1.0382 1.0967 1.0354 1.0849 1.0953 1.0997 1.0638 1.0988 1.1001 1.0870 1.0883 1.0962 1.0948 1.1141 1.0638 1.0766 0.0012 0.0013 0.0049 0.0051 0.0140 0.0114 0.0209 0.0494 0.0182 0.0731 0.0386 0.0638 0.1029 0.2656 0.2730 0.2943 0.2229 0.2890 0.2887 0.1449 0.4085 0.4221 0.3903 0.4889 0.6264 0.3820 1.3898 0.6360 0.4229 1.0161 1.2471 0.6981 0.6532 1.1691 0.9117 1.3993 0.7147 0.7205 0.7261 0.7214 0.9690 1.3960 1.4637 1.3008 1.0461 1.0784 1.1363 1.8222 2.2218 1.1081 1.0576 1.3170 1.0509 1.4661 1.5040 1.5748 2.4970 1.5250 2.1323 1.7144 2.9896 1.3744 1.4089 4.0156 1.4270 1.3144 1.3504 1.8784 1.3699 1.3979 1.4645 4.0874 7.5716 10.0950 12.9328 8.3207 5.3668 5.4001 5.7775 5.4564 5.9123 5.9937 6.1761 5.9848 6.1931 6.2496 6.1880 6.2740 6.3435 6.4242 6.6954 7.6904 7.9994 0.1620 0.1271 2.1660 0.7547 0.4317 0.7257 0.5235 0.3757 0.7497 0.7638 0.2806 1.9949 1.1630 1.4252 9.5531 1.1306 4.1814 0.8950 3.8831 141.0487 10.6816 5.5827 35.0227 44.8878 36.1803 97.9715 4.5913 36.7590 8.0671 1.2046 14.0677 11.9253 4.8223 25.3447 29.1230 1.5316 0.2432 9.4832 27.1807 40.9573 1.9524 5.6991 6.6936 255.4661 42.3187 6.1899 35.2809 29.4450 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