Gaussian 09 GINC-KIMIK2071 CBGUSER 000257827 EM64L-G09RevD.01 22-Feb-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 222.1772999999999 0 1 AuxInfo=1/0/N:18,3,4,7,8,9,10,12,13,14,15,17,5,6,11,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s2s14s15;s1s11;s17;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25788.inp" -scrdir="/scratch/" chk=000257827.chk nprocshared=4 mem=3GB #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 000257827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 17 18 18 18 17 16 34 35 4 5 19 20 6 21 22 7 8 9 10 12 23 13 24 14 25 15 26 12 13 17 27 28 16 29 16 30 18 31 32 33 1.2148 1.4182 1.0098 1.0097 1.5396 1.5028 1.1095 1.1098 1.5031 1.1093 1.1096 1.4048 1.404 1.4035 1.4036 1.3953 1.0883 1.3941 1.0886 1.3931 1.0897 1.393 1.0899 1.4021 1.406 1.4933 1.09 1.0953 1.4112 1.0862 1.4112 1.0863 1.5033 1.0971 1.0971 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 34 4 4 4 5 5 19 3 3 3 6 6 21 3 3 7 4 4 9 5 5 12 5 5 13 6 6 14 6 6 15 12 12 13 7 7 11 8 8 11 9 9 16 10 10 16 2 2 14 1 1 11 17 17 17 31 31 32 2 2 2 3 3 3 3 3 3 4 4 4 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 18 18 18 18 18 18 34 35 35 5 19 20 19 20 20 6 21 22 21 22 22 7 8 8 9 10 10 12 23 23 13 24 24 14 25 25 15 26 26 13 17 17 11 27 27 11 28 28 16 29 29 16 30 30 14 15 15 11 18 18 31 32 33 32 33 33 116.0695 116.0742 111.8273 110.752 109.6921 109.6447 110.8676 110.8185 104.9072 110.8218 109.8264 109.7793 110.6122 110.6236 105.0244 120.2591 120.3115 119.4282 120.4093 120.3998 119.19 120.3422 119.8549 119.8028 120.0954 120.0615 119.8431 120.8598 119.7814 119.3588 120.855 119.7816 119.3634 119.2159 122.9957 117.7884 120.3449 119.1796 120.4755 120.5731 120.4874 118.9395 119.5955 120.0357 120.3613 119.601 120.0275 120.3642 119.9903 119.9889 119.8964 121.1135 120.7686 118.118 111.9031 111.9201 110.5581 108.0222 107.0906 107.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 35 35 5 5 5 19 19 19 20 20 20 4 4 19 19 20 20 3 3 21 21 22 22 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 23 23 5 5 24 24 6 6 25 25 6 6 26 26 13 13 17 17 12 12 17 17 12 12 13 13 9 9 29 29 10 10 30 30 1 1 1 11 11 11 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 14 15 14 15 6 21 22 6 21 22 6 21 22 7 8 7 8 7 8 9 10 9 10 9 10 12 23 12 23 13 24 13 24 14 25 14 25 15 26 15 26 11 27 11 27 11 28 11 28 16 29 16 29 16 30 16 30 7 27 7 27 8 28 8 28 1 18 1 18 2 15 2 15 2 14 2 14 31 32 33 31 32 33 159.3186 -24.7388 24.8738 -159.1835 -179.8537 57.6336 -57.3588 57.4495 -65.0631 179.9444 -57.251 -179.7637 65.2439 -89.5378 90.0583 32.4733 -147.9306 148.5449 -31.859 -89.3002 90.3646 32.7544 -147.5808 148.6973 -31.6379 179.7814 -0.1571 0.1817 -179.7567 -179.7804 0.1648 -0.1809 179.7642 179.6337 -0.3787 -0.0351 179.9525 -179.6417 0.369 0.0272 -179.9622 -0.0548 179.9467 179.8836 -0.1148 0.054 -179.9427 -179.8913 0.112 0.2951 179.3034 -179.6925 -0.6842 -0.2795 -179.2978 179.7099 0.6916 -0.0729 179.9255 179.9419 -0.0597 0.0734 -179.9299 -179.9406 0.0561 179.8963 -0.1053 -0.0891 179.9093 175.4003 -0.5461 -3.6047 -179.5511 -175.4081 0.5384 3.6069 179.5534 -119.1641 119.4209 0.1161 60.8375 -60.5775 -179.8823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8429 LenP2D= 27305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.89D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00558 0.00722 0.00726 0.00764 0.00854 0.01452 0.01495 0.01505 0.01682 0.01797 0.01966 0.02020 0.02041 0.02053 0.02055 0.02074 0.02086 0.02090 0.02095 0.02104 0.02114 0.02118 0.02123 0.02124 0.03490 0.04101 0.04126 0.05470 0.05538 0.07279 0.07463 0.09093 0.09245 0.12791 0.12808 0.15563 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16034 0.16037 0.16359 0.16460 0.21623 0.21947 0.22000 0.22015 0.22564 0.23020 0.23109 0.24057 0.24561 0.24981 0.24981 0.25000 0.25013 0.25384 0.28135 0.32066 0.32098 0.32277 0.32596 0.32636 0.32650 0.32668 0.33095 0.33571 0.34031 0.34083 0.34220 0.34817 0.34838 0.34886 0.34991 0.35079 0.35246 0.35521 0.40798 0.41332 0.41359 0.41650 0.43067 0.44353 0.44592 0.44867 0.45215 0.45624 0.45656 0.46015 0.46614 0.47634 0.49996 0.90116 RFO step: Lambda=-1.23205904D-06. 1 2 0.00122342 0.00000076 0.00006445 0.00006444 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.39579 2.64267 1.91917 1.91916 2.96342 2.86746 2.09076 2.09092 2.87170 2.09212 2.09204 2.68293 2.68737 2.68089 2.68097 2.66377 2.07288 2.65681 2.07302 2.66231 2.07469 2.66218 2.07462 2.68530 2.68791 2.83634 2.06994 2.06989 2.69297 2.07370 2.69302 2.07366 2.88486 2.08997 2.08999 2.07953 2.10956 2.10969 2.06388 1.95891 1.88881 1.88749 1.92990 1.92883 1.86684 1.96069 1.88953 1.88942 1.92944 1.92973 1.86164 2.11036 2.11020 2.06202 2.11707 2.11704 2.04848 2.11335 2.08018 2.08963 2.11278 2.07991 2.09047 2.12533 2.08211 2.07572 2.12520 2.08219 2.07577 2.06979 2.14077 2.07261 2.10321 2.08223 2.09774 2.10522 2.12084 2.05711 2.10163 2.09443 2.08711 2.10178 2.09426 2.08712 2.10968 2.10956 2.06394 2.10827 2.09920 2.07571 1.94009 1.93813 1.90157 1.87498 1.90435 1.90412 -3.13383 0.00396 -0.00376 3.13403 3.14065 1.00509 -1.00669 1.00618 -1.12938 -3.14116 -1.01032 3.13730 1.12553 -1.57234 1.53122 0.53864 -2.64099 2.60231 -0.57731 -1.55618 1.54746 0.55662 -2.62292 2.61414 -0.56541 3.10582 -0.04273 0.00123 3.13587 -3.10537 0.04356 -0.00079 -3.13504 3.10511 -0.04402 0.00003 3.13409 -3.10510 0.04393 -0.00002 -3.13418 -0.00091 3.13623 -3.13552 0.00163 0.00001 -3.13673 3.13422 -0.00253 -0.00105 3.13457 -3.13513 0.00048 0.00102 -3.13477 3.13521 -0.00058 0.00011 -3.13699 3.13700 -0.00011 0.00033 3.13725 -3.13674 0.00018 3.13801 -0.00485 -0.00830 3.13202 3.13988 0.00199 0.00424 -3.13365 -3.13987 -0.00198 -0.00406 3.13383 -2.10403 2.09275 -0.00488 1.03883 -1.04758 3.13797 -0.00013 -0.00048 -0.00021 -0.00021 -0.00006 0.00007 0.00000 0.00002 0.00007 0.00001 0.00001 0.00007 0.00007 0.00007 0.00009 0.00006 0.00005 0.00007 0.00005 0.00009 0.00003 0.00008 0.00003 0.00005 0.00003 0.00026 0.00002 0.00001 0.00004 0.00003 0.00004 0.00003 0.00016 0.00003 0.00003 -0.00002 -0.00006 -0.00006 0.00011 0.00010 0.00001 0.00002 -0.00007 -0.00008 0.00002 0.00007 0.00002 0.00002 -0.00006 -0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00008 -0.00012 -0.00004 -0.00001 0.00005 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00007 -0.00008 0.00022 -0.00014 -0.00006 -0.00005 0.00002 0.00004 0.00003 0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00017 0.00007 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00003 -0.00001 -0.00009 -0.00001 -0.00009 0.00001 0.00008 0.00002 0.00009 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00005 0.00001 -0.00046 0.00000 -0.00038 0.00008 0.00046 0.00000 0.00038 -0.00008 0.00005 0.00003 0.00003 0.00009 0.00007 0.00007 -0.00029 -0.00100 -0.00040 -0.00040 -0.00032 0.00026 0.00002 0.00005 0.00028 0.00002 0.00003 0.00015 0.00013 0.00015 0.00019 0.00016 0.00012 0.00019 0.00011 0.00022 0.00008 0.00020 0.00008 0.00009 0.00005 0.00089 0.00004 0.00003 0.00005 0.00007 0.00006 0.00007 0.00046 0.00007 0.00007 -0.00002 -0.00033 -0.00031 0.00062 0.00049 0.00030 0.00036 -0.00056 -0.00060 0.00003 0.00034 0.00030 0.00032 -0.00047 -0.00048 0.00001 0.00001 0.00004 -0.00006 -0.00004 -0.00003 0.00007 0.00011 -0.00001 -0.00010 0.00000 0.00006 -0.00005 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00005 0.00014 0.00034 -0.00047 -0.00015 -0.00007 0.00023 -0.00004 -0.00015 0.00019 -0.00019 0.00007 0.00012 -0.00019 0.00009 0.00011 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-0.00004 0.00008 -0.00013 0.00000 -0.00011 -0.00040 0.00023 -0.00006 0.00010 0.00040 -0.00023 0.00007 -0.00023 -0.00019 -0.00009 -0.00005 0.00020 0.00008 0.00006 -0.00006 0.00001 -0.00012 0.00016 0.00003 -0.00044 0.00017 -0.00014 0.00047 0.00044 -0.00017 0.00014 -0.00047 -0.00016 0.00012 -0.00003 -0.00002 0.00025 0.00011 2.39547 2.64184 1.91883 1.91882 2.96310 2.86771 2.09079 2.09098 2.87197 2.09215 2.09208 2.68309 2.68750 2.68105 2.68116 2.66392 2.07300 2.65700 2.07314 2.66253 2.07477 2.66239 2.07470 2.68539 2.68796 2.83727 2.06999 2.06992 2.69301 2.07377 2.69307 2.07373 2.88535 2.09005 2.09007 2.07952 2.10927 2.10941 2.06448 1.95940 1.88915 1.88790 1.92930 1.92820 1.86683 1.96104 1.88987 1.88978 1.92894 1.92921 1.86162 2.11035 2.11024 2.06198 2.11702 2.11700 2.04858 2.11345 2.08019 2.08952 2.11276 2.07999 2.09042 2.12530 2.08208 2.07578 2.12518 2.08215 2.07583 2.06994 2.14112 2.07211 2.10305 2.08215 2.09798 2.10519 2.12067 2.05732 2.10144 2.09449 2.08724 2.10158 2.09434 2.08724 2.10952 2.10936 2.06429 2.10800 2.10015 2.07503 1.93976 1.93785 1.90182 1.87509 1.90449 1.90425 -3.13554 0.00163 -0.00143 3.13573 3.14119 1.00580 -1.00632 1.00692 -1.12848 -3.14060 -1.00996 3.13783 1.12571 -1.57344 1.52993 0.53789 -2.64193 2.60079 -0.57903 -1.55689 1.54683 0.55623 -2.62323 2.61310 -0.56637 3.10570 -0.04288 0.00131 3.13592 -3.10528 0.04374 -0.00088 -3.13505 3.10522 -0.04425 0.00007 3.13379 -3.10520 0.04416 -0.00005 -3.13388 -0.00082 3.13629 -3.13539 0.00171 -0.00003 -3.13665 3.13409 -0.00253 -0.00116 3.13417 -3.13490 0.00042 0.00112 -3.13437 3.13498 -0.00051 -0.00012 -3.13718 3.13691 -0.00016 0.00054 3.13734 -3.13668 0.00012 3.13802 -0.00497 -0.00814 3.13205 3.13944 0.00217 0.00410 -3.13318 -3.13943 -0.00215 -0.00392 3.13336 -2.10418 2.09287 -0.00491 1.03880 -1.04733 3.13808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000482 0.000063 0.003989 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225271e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 17 18 18 18 17 16 34 35 4 5 19 20 6 21 22 7 8 9 10 12 23 13 24 14 25 15 26 12 13 17 27 28 16 29 16 30 18 31 32 33 1.2678 1.3984 1.0156 1.0156 1.5682 1.5174 1.1064 1.1065 1.5196 1.1071 1.1071 1.4197 1.4221 1.4187 1.4187 1.4096 1.0969 1.4059 1.097 1.4088 1.0979 1.4088 1.0978 1.421 1.4224 1.5009 1.0954 1.0953 1.4251 1.0974 1.4251 1.0973 1.5266 1.106 1.106 1.1004 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 16 16 34 4 4 4 5 5 19 3 3 3 6 6 21 3 3 7 4 4 9 5 5 12 5 5 13 6 6 14 6 6 15 12 12 13 7 7 11 8 8 11 9 9 16 10 10 16 2 2 14 1 1 11 17 17 17 31 31 32 2 2 2 3 3 3 3 3 3 4 4 4 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 18 18 18 18 18 18 34 35 35 5 19 20 19 20 20 6 21 22 21 22 22 7 8 8 9 10 10 12 23 23 13 24 24 14 25 25 15 26 26 13 17 17 11 27 27 11 28 28 16 29 29 16 30 30 14 15 15 11 18 18 31 32 33 32 33 33 120.8687 120.8766 118.2515 112.2372 108.2208 108.1449 110.5749 110.5136 106.9621 112.3395 108.2623 108.256 110.5486 110.5653 106.664 120.9149 120.9058 118.1448 121.2993 121.2975 117.3693 121.0859 119.1857 119.7272 121.0535 119.1699 119.7753 121.7722 119.2963 118.9301 121.7651 119.3005 118.9331 118.5903 122.657 118.7521 120.5051 119.303 120.1915 120.6204 121.5154 117.8636 120.4146 120.0022 119.5823 120.4233 119.9925 119.5833 120.8757 120.8686 118.2553 120.7951 120.2753 118.9296 111.1591 111.0469 108.9519 107.4287 109.1114 109.0979 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 34 34 35 35 5 5 5 19 19 19 20 20 20 4 4 19 19 20 20 3 3 21 21 22 22 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 23 23 5 5 24 24 6 6 25 25 6 6 26 26 13 13 17 17 12 12 17 17 12 12 13 13 9 9 29 29 10 10 30 30 1 1 1 11 11 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 14 15 14 15 6 21 22 6 21 22 6 21 22 7 8 7 8 7 8 9 10 9 10 9 10 12 23 12 23 13 24 13 24 14 25 14 25 15 26 15 26 11 27 11 27 11 28 11 28 16 29 16 29 16 30 16 30 7 27 7 27 8 28 8 28 1 18 1 18 2 15 2 15 2 14 2 14 31 32 33 31 32 -179.555 0.2271 -0.2157 179.5665 179.9459 57.5874 -57.6789 57.6496 -64.7089 -179.9752 -57.8873 179.7542 64.4878 -90.0882 87.7326 30.8619 -151.3173 149.1016 -33.0776 -89.1626 88.6628 31.8921 -150.2825 149.779 -32.3956 177.9503 -2.4481 0.0707 179.6724 -177.9248 2.4957 -0.0451 -179.6246 177.9096 -2.522 0.0019 179.5703 -177.9088 2.5169 -0.0011 -179.5754 -0.0523 179.6928 -179.6518 0.0933 0.0008 -179.7216 179.5777 -0.1447 -0.06 179.5975 -179.6299 0.0276 0.0583 -179.6089 179.6341 -0.0331 0.0064 -179.7364 179.7367 -0.0061 0.019 179.7513 -179.722 0.0104 179.7945 -0.2781 -0.4756 179.4517 179.9019 0.1142 0.243 -179.5447 -179.9011 -0.1134 -0.2324 179.5553 -120.5519 119.9056 -0.2798 59.5204 -60.0221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,3,4,7,8,9,10,12,13,14,15,17,5,6,11,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s2s14s15;s1s11;s17;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.801190 0.000000 6.487127 6.457247 0.000000 7.168573 5.728948 1.539612 0.000000 5.013999 7.925349 1.502818 2.503698 0.000000 8.630735 4.226046 2.504988 1.503108 3.832863 0.000000 4.788829 8.706153 2.521856 3.333764 1.404837 4.655440 0.000000 4.177809 8.704908 2.521820 3.338607 1.404025 4.657271 2.425508 0.000000 9.548286 3.718511 3.333972 2.522839 4.655663 1.403478 5.170559 5.710978 0.000000 9.257320 3.718498 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0.000000 9.424437 3.740242 3.410163 2.561631 4.752313 1.418708 5.824609 5.282098 2.424024 0.000000 2.410088 10.838279 4.380899 5.156726 2.863984 6.635073 2.457596 2.457015 7.453283 7.452957 0.000000 3.705496 10.197976 3.855023 4.641077 2.463590 6.063645 1.409605 2.818748 6.653149 7.083637 1.420999 0.000000 2.838611 10.190246 3.852977 4.623138 2.462042 6.049764 2.817417 1.405922 7.072643 6.639828 1.422379 2.444763 0.000000 11.076471 2.455977 4.645474 3.864077 6.066528 2.470263 6.652785 7.079363 1.408834 2.813380 8.821276 8.028281 8.382699 0.000000 10.817040 2.455912 4.642039 3.863974 6.064417 2.470154 7.084934 6.643101 2.813215 1.408766 8.820909 8.391645 8.017395 2.446315 0.000000 11.599337 1.398442 5.173440 4.396498 6.648913 2.877358 7.463938 7.457472 2.459349 2.459418 9.456125 8.830654 8.821569 1.425060 1.425084 0.000000 1.267798 12.325135 5.881131 6.606594 4.364314 8.101646 3.850034 3.815974 8.916127 8.902251 1.500929 2.563943 2.515910 10.295074 10.282862 10.939076 0.000000 2.426796 13.167366 6.782926 7.486306 5.299672 8.967474 4.418987 5.064515 9.604928 9.917589 2.607699 3.009437 3.901250 10.996415 11.272947 11.787492 1.526604 0.000000 7.212230 6.342371 1.106385 2.183636 2.169459 2.776320 2.708694 3.425079 3.169198 3.782323 4.890330 4.098753 4.602014 4.336225 4.806583 5.055604 6.372780 7.092214 0.000000 6.919057 6.344636 1.106469 2.182698 2.168747 2.777021 3.415356 2.718427 3.789818 3.162806 4.889736 4.597915 4.101929 4.813516 4.332379 5.057678 6.357666 7.400194 1.778382 0.000000 7.229471 6.280919 2.184706 1.107100 2.773428 2.171638 3.172198 3.768315 2.721675 3.424075 5.038782 4.334158 4.785957 4.110686 4.610131 4.905873 6.428165 7.127344 2.525478 3.086722 0.000000 6.939634 6.281311 2.184595 1.107060 2.774033 2.171819 3.794011 3.142419 3.422572 2.724101 5.040221 4.810074 4.309921 4.609288 4.112406 4.906274 6.415348 7.435561 3.087266 2.522743 1.775999 0.000000 5.836662 8.483983 2.756221 3.493288 2.176643 4.635461 1.096922 3.432807 4.879537 5.856458 3.448709 2.173403 3.914327 6.201765 7.003238 7.171787 4.734505 5.048434 2.498735 3.735376 3.063851 4.134402 0.000000 4.895489 8.474038 2.758124 3.457964 2.178641 4.610291 3.432384 1.096997 5.839908 4.853864 3.448539 3.915729 2.170675 6.991085 6.183248 7.158641 4.685972 6.032781 3.749337 2.516792 4.092502 3.007185 4.339765 0.000000 9.496955 4.618044 3.491941 2.766885 4.637497 2.177663 4.881044 5.854052 1.097876 3.423273 7.166284 6.206154 6.996263 2.164851 3.911022 3.446468 8.589583 9.120827 3.054133 4.128632 2.520714 3.749343 4.285585 6.078753 0.000000 8.951331 4.617936 3.484093 2.766947 4.632855 2.177716 5.861124 4.864017 3.423260 1.097840 7.165725 7.006976 6.191051 3.911150 2.164793 3.446500 8.563844 9.701132 4.117487 3.040638 3.752090 2.525114 6.093652 4.252610 4.337193 0.000000 4.058264 10.874817 4.722288 5.443730 3.448078 6.817706 2.167534 3.914025 7.241705 7.936993 2.187369 1.095367 3.443403 8.608638 9.206395 9.526548 2.799754 2.641740 4.790134 5.539672 4.977275 5.703034 2.489642 5.010996 6.655101 7.948207 0.000000 2.475903 10.895182 4.743531 5.441577 3.462166 6.824410 3.912503 2.187771 7.943707 7.255330 2.163152 3.427186 1.095337 9.218587 8.626813 9.543825 2.678920 4.197654 5.565342 4.826475 5.685199 4.967228 5.009378 2.523324 7.949724 6.669213 4.336595 0.000000 11.834429 2.695691 5.451120 4.736864 6.824705 3.458974 7.245323 7.937881 2.176028 3.910690 9.522637 8.614075 9.202467 1.097355 3.443746 2.186091 10.980585 11.569444 4.981466 5.707931 4.809976 5.556523 6.655155 7.936900 2.488660 5.008466 9.088808 10.089595 0.000000 11.399118 2.695585 5.445839 4.736691 6.821303 3.458813 7.941288 7.235340 3.910505 2.175845 9.521983 9.210019 8.603352 3.443730 1.097334 2.186107 10.960148 12.033931 5.698316 4.974407 5.557950 4.812375 7.945677 6.636603 5.008317 2.488452 10.077989 9.110239 4.355599 0.000000 3.160655 12.927740 6.743266 7.258194 5.325445 8.731227 4.317987 5.270697 9.282549 9.765806 2.906429 2.974234 4.245985 10.683429 11.109624 11.548702 2.184616 1.105966 7.024732 7.487932 6.752132 7.234560 4.814278 6.280947 8.724967 9.622717 2.418651 4.676037 11.205871 11.920908 0.000000 3.155929 13.141196 6.754730 7.620373 5.324961 9.043946 4.323368 5.266383 9.585385 10.038690 2.908218 2.983024 4.241514 10.947696 11.350227 11.786804 2.183212 1.105977 6.909651 7.367148 7.276072 7.712943 4.820357 6.272344 9.054632 9.894634 2.434007 4.666944 11.464467 12.141397 1.782995 0.000000 2.523751 14.213050 7.809958 8.496864 6.309404 9.991898 5.498579 5.936405 10.668365 10.900467 3.515062 4.090294 4.667221 12.063157 12.270694 12.828269 2.152370 1.100442 8.158992 8.379778 8.153130 8.375949 6.148536 6.835890 10.199102 10.629210 3.733726 4.746408 12.651019 13.001498 1.797518 1.797376 0.000000 13.450144 1.015580 7.086029 6.375800 8.572102 4.875372 9.481702 9.250664 4.563027 4.073662 11.388259 10.844104 10.638447 3.378616 2.673886 2.108176 12.868917 13.790558 7.000234 6.777492 6.963347 6.737742 9.229282 8.800776 5.512437 4.777450 11.579329 11.269777 3.708161 2.481143 13.593354 13.793252 14.816813 0.000000 13.599955 1.015575 7.087771 6.376019 8.573318 4.875576 9.256070 9.478606 4.073944 4.563143 11.388630 10.646418 10.837411 2.674133 3.378621 2.108251 12.876047 13.630691 6.777925 7.005134 6.736977 6.963337 8.811365 9.221753 4.777841 5.512455 11.247030 11.599025 2.481457 3.708065 13.347855 13.559566 14.695042 1.743331 0.000000 1.8635739 0.1183170 0.1131024 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10153 NPrTT= 51789 LenC2= 8361 LenP2D= 27027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.67D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.531364851051 -748.655346566698 -0.123981715647 -748.786560305156 -0.131213738458 -748.028101932582 0.758458372574 -748.791343518080 -0.763241585499 -748.877428833629 -0.086085315549 -748.878036736021 -0.000607902391 -748.878177003610 -0.000140267590 -748.878181602588 -0.000004598978 -748.878049673974 0.000131928615 -748.878049971654 -0.000000297681 -748.878050117997 -0.000000146342 -748.878050376753 -0.000000258756 -748.878050394706 -0.000000017953 -748.878050396012 -0.000000001306 -748.878050396210 -0.000000000197 -748.878050396223 -0.000000000014 -748.878050396215 0.000000000009 -748.878050396 18 7.458328016746e+02 -4.019723818952e+03 1.386224215212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65595922e+00 -9.51344094e-01 -6.49157973e-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 8 7 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 -0.035904299 0.068202724 0.005860534 -0.010211285 0.000134940 -0.004895491 -0.000261433 -0.000002994 -0.009814192 0.000067615 0.000135610 0.009495585 0.009818541 -0.001565817 -0.008252229 -0.008940357 0.000071933 0.007554026 0.001055106 -0.003662753 0.000689721 -0.001814830 0.004464456 0.001215253 -0.002666234 -0.003631978 -0.000965240 -0.002807527 0.003736317 -0.000817759 -0.007195589 0.002877421 0.001063187 -0.003037857 -0.010578185 0.001246333 -0.001961925 0.012748003 0.001115251 0.003448761 -0.000748892 -0.000913750 0.003580227 0.000759667 -0.000912217 0.019153172 -0.000017019 0.001667231 0.029693229 -0.053788791 -0.005014589 -0.013748818 -0.010476025 0.002099127 -0.000310893 -0.000493105 0.003194590 -0.000419578 0.000302097 0.003288966 -0.000415760 -0.000409140 -0.002748101 -0.000285330 0.000260642 -0.002815553 0.003421561 -0.004374179 -0.001199293 0.003390104 0.004093282 -0.001175071 -0.002975412 -0.004104757 0.000861825 -0.002894302 0.003945877 0.000973140 -0.002225954 -0.002833586 0.000206017 -0.001877587 -0.001050664 0.000132002 0.004645696 -0.005560532 -0.000439630 0.004645484 0.005494752 -0.000266702 0.004062772 -0.003694562 0.003233994 0.002911125 -0.003610382 -0.004315667 0.000311725 0.003442783 -0.000032900 0.004887759 0.011438178 0.000545922 0.004862094 -0.011505322 0.000135678 0.068202724 0.010781810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.889789574815 -748.889866991023 -0.000077416208 -748.889833090478 0.000033900545 -748.889877576863 -0.000044486384 -748.889804785693 0.000072791169 -748.889804894239 -0.000000108545 -748.889805248744 -0.000000354506 -748.889805378077 -0.000000129332 -748.889805414792 -0.000000036716 -748.889805415661 -0.000000000869 -748.889805416117 -0.000000000456 -748.889805416132 -0.000000000015 -748.889805416 12 7.449607154125e+02 -3.989403044361e+03 1.371656124988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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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 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 1.13255 0.85915 0.97650 0.86737 1.27406 1.12900 0.95905 0.39833 0.27626 0.35923 1.15902 0.83143 0.80928 0.75563 0.95365 0.97833 1.22460 0.20472 0.21311 0.56684 1.17428 0.81410 0.72273 0.70439 0.85693 0.93787 0.87419 0.08024 0.28346 0.13562 1.17429 0.81412 0.72241 0.70430 0.86512 0.93525 0.86312 0.09164 0.28892 0.13230 1.17446 0.81393 0.76118 0.40373 0.90909 0.91733 0.73454 -0.15251 -0.27498 0.18551 1.17436 0.81403 0.75011 0.39048 0.89040 0.90571 0.79702 -0.16070 -0.29307 0.19913 1.17438 0.81400 0.74946 0.56216 0.91747 0.92810 0.77021 0.10143 0.15423 0.25034 1.17438 0.81401 0.74985 0.56646 0.92087 0.92782 0.76647 0.08879 0.14659 0.24938 1.17440 0.81404 0.75181 0.54953 0.91516 0.92799 0.76460 0.09277 0.15482 0.25382 1.17440 0.81404 0.75182 0.55012 0.91518 0.92845 0.76419 0.09161 0.15521 0.25287 1.17437 0.81393 0.75266 0.47077 0.89506 0.91866 0.79027 -0.08028 -0.25349 0.22311 1.17440 0.81396 0.75163 0.57855 0.92451 0.93446 0.74740 0.05854 0.12191 0.24230 1.17441 0.81398 0.75479 0.56574 0.92603 0.94616 0.72987 0.09038 0.14328 0.21301 1.17432 0.81416 0.74370 0.53568 0.91429 0.90390 0.81448 0.14438 0.09712 0.27133 1.17432 0.81416 0.74374 0.53605 0.91451 0.90388 0.81424 0.14484 0.09631 0.27124 1.17445 0.81413 0.76846 0.31829 0.82373 0.94975 0.78020 -0.06420 -0.22238 0.17665 1.17466 0.81385 0.79379 0.34327 0.90736 0.87573 0.66482 0.07311 0.05283 0.17722 1.17420 0.81426 0.72613 0.71810 0.92423 0.89370 0.91928 0.24029 0.17877 0.20350 0.51301 0.26259 0.51262 0.26206 0.51360 0.26571 0.51353 0.26378 0.51590 0.24905 0.51555 0.24796 0.51691 0.25853 0.51679 0.25771 0.51756 0.24374 0.50976 0.21550 0.51556 0.27205 0.51552 0.27168 0.50506 0.25858 0.50494 0.25811 0.50596 0.23472 0.49587 0.20121 0.49591 0.20141 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 O N 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 -0.231486 -0.696605 -0.583816 -0.591469 0.527732 0.532531 -0.421781 -0.404635 -0.398951 -0.397895 0.294950 -0.347658 -0.357656 -0.413350 -0.413284 0.480909 0.123374 -0.792451 0.224407 0.225320 0.220685 0.222684 0.235047 0.236493 0.224563 0.225496 0.238702 0.274737 0.212390 0.212800 0.236356 0.236945 0.259315 0.302919 0.302683 0.00000 2.11113273e+00 -1.01178390e+00 -3.09158910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3660 -2.5717 -0.7858 6.0021 -95.9453 -96.2434 -113.3077 16.8567 -2.6225 -0.9757 5.8868 5.5888 -11.4756 16.8567 -2.6225 -0.9757 415.1805 4.7664 0.7290 29.9646 -103.1932 -40.9682 -19.7735 1.6077 -2.7309 5.8722 -9455.5019 -714.4367 -239.5703 601.9492 -136.5118 -32.4635 -0.4611 13.8388 -0.5086 -1833.4765 -2025.3728 -176.0265 -38.8481 8.5714 -11.1341 0 -748.8898054 9.598E-9 9.944E-5 4.3767059,4.1551031,-8.531809,12.5325447,-1.949792,-0.7254159 C01 [X(C16H17N1O1)] 2.1111327 -1.0117839 -0.3091589 @ 0.000168426 -0.000051130 -0.000032759 -0.000101358 0.000003534 0.000091324 0.000218755 -0.000004643 0.000183601 -0.000201329 0.000000964 -0.000159370 0.000011120 0.000009064 -0.000101210 0.000010571 -0.000006612 0.000077535 -0.000008564 0.000021192 -0.000002158 0.000018899 0.000008041 0.000022804 -0.000037748 -0.000022541 -0.000009509 -0.000022568 0.000032601 -0.000023992 0.000286521 -0.000112935 -0.000070263 -0.000063012 -0.000056917 0.000017492 -0.000126669 0.000046779 0.000037839 0.000111269 -0.000052350 -0.000025858 0.000105208 0.000062174 -0.000024005 0.000398650 -0.000007443 -0.000116304 -0.000411382 0.000331949 0.000109758 -0.000113404 -0.000208090 0.000006054 -0.000064772 -0.000020647 -0.000006902 -0.000066479 0.000019647 -0.000035366 0.000055512 -0.000019031 0.000011977 0.000056011 0.000011921 0.000027083 0.000012910 -0.000044713 -0.000011311 0.000012902 0.000044768 -0.000006575 -0.000016983 -0.000028161 0.000011831 -0.000018374 0.000028218 0.000014847 0.000015444 -0.000028279 0.000002334 0.000012024 0.000021440 0.000002387 0.000010565 -0.000028716 0.000006698 0.000011100 0.000026927 0.000009312 0.000051215 0.000009775 0.000024811 0.000036454 0.000007799 -0.000031320 0.000019637 0.000002194 0.000000774 -0.000186085 -0.000131901 0.000000475 -0.000184468 0.000135121 -0.000002034 222.1772999999999 AuxInfo=1/0/N:18,3,4,7,8,9,10,12,13,14,15,17,5,6,11,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s2s14s15;s1s11;s17;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000257827 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,3,4,7,8,9,10,12,13,14,15,17,5,6,11,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s2s14s15;s1s11;s17;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26336.inp" -scrdir="/scratch/" chk=000257827-Freq.chk nprocshared=4 mem=3GB #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 000257827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 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 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 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 (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| 0.000408 0.000099 0.039191 0.012919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.252695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.8964128051 214 500 214 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,3,4,7,8,9,10,12,13,14,15,17,5,6,11,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s2s14s15;s1s11;s17;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.980867 0.000000 6.595109 6.523953 0.000000 7.290113 5.794897 1.568177 0.000000 5.109097 8.015476 1.517394 2.561776 0.000000 8.774560 4.275798 2.565161 1.519638 3.910926 0.000000 4.867545 8.819647 2.555735 3.415142 1.419746 4.754945 0.000000 4.244282 8.814916 2.557641 3.395373 1.422093 4.741744 2.437779 0.000000 9.718347 3.740271 3.414651 2.561618 4.754858 1.418666 5.295484 5.816470 0.000000 9.424437 3.740241 3.410164 2.561631 4.752313 1.418707 5.824610 5.282099 2.424024 0.000000 2.410087 10.838279 4.380900 5.156726 2.863985 6.635073 2.457596 2.457015 7.453283 7.452958 0.000000 3.705496 10.197975 3.855023 4.641077 2.463590 6.063645 1.409605 2.818747 6.653149 7.083637 1.420999 0.000000 2.838611 10.190245 3.852977 4.623138 2.462042 6.049765 2.817416 1.405922 7.072643 6.639828 1.422379 2.444762 0.000000 11.076471 2.455976 4.645474 3.864077 6.066528 2.470263 6.652785 7.079363 1.408834 2.813381 8.821276 8.028280 8.382699 0.000000 10.817040 2.455911 4.642040 3.863974 6.064417 2.470154 7.084934 6.643101 2.813215 1.408766 8.820910 8.391646 8.017395 2.446316 0.000000 11.599336 1.398442 5.173439 4.396498 6.648913 2.877358 7.463937 7.457472 2.459348 2.459417 9.456125 8.830654 8.821569 1.425060 1.425084 0.000000 1.267798 12.325135 5.881131 6.606594 4.364314 8.101647 3.850034 3.815974 8.916127 8.902251 1.500928 2.563943 2.515909 10.295075 10.282863 10.939076 0.000000 2.426796 13.167366 6.782927 7.486307 5.299673 8.967475 4.418987 5.064515 9.604929 9.917590 2.607699 3.009438 3.901251 10.996416 11.272948 11.787492 1.526605 0.000000 7.212229 6.342371 1.106384 2.183637 2.169459 2.776320 2.708693 3.425079 3.169199 3.782323 4.890330 4.098753 4.602013 4.336225 4.806583 5.055604 6.372779 7.092214 0.000000 6.919056 6.344636 1.106469 2.182698 2.168747 2.777021 3.415356 2.718427 3.789818 3.162806 4.889736 4.597914 4.101929 4.813516 4.332380 5.057678 6.357666 7.400194 1.778382 0.000000 7.229471 6.280918 2.184706 1.107099 2.773428 2.171638 3.172198 3.768315 2.721675 3.424075 5.038783 4.334158 4.785956 4.110686 4.610131 4.905872 6.428165 7.127345 2.525477 3.086721 0.000000 6.939634 6.281311 2.184595 1.107060 2.774032 2.171820 3.794011 3.142419 3.422571 2.724101 5.040221 4.810074 4.309921 4.609288 4.112406 4.906273 6.415348 7.435562 3.087266 2.522742 1.775998 0.000000 5.836661 8.483982 2.756221 3.493288 2.176643 4.635461 1.096922 3.432806 4.879537 5.856458 3.448709 2.173403 3.914326 6.201765 7.003238 7.171787 4.734504 5.048434 2.498734 3.735376 3.063851 4.134402 0.000000 4.895490 8.474037 2.758124 3.457964 2.178640 4.610291 3.432384 1.096998 5.839908 4.853863 3.448540 3.915729 2.170675 6.991085 6.183248 7.158640 4.685972 6.032782 3.749337 2.516792 4.092502 3.007184 4.339765 0.000000 9.496955 4.618044 3.491941 2.766885 4.637497 2.177663 4.881044 5.854053 1.097877 3.423273 7.166284 6.206154 6.996263 2.164851 3.911023 3.446468 8.589583 9.120827 3.054133 4.128633 2.520714 3.749343 4.285585 6.078753 0.000000 8.951331 4.617936 3.484093 2.766946 4.632855 2.177716 5.861124 4.864017 3.423260 1.097840 7.165725 7.006975 6.191051 3.911151 2.164793 3.446500 8.563844 9.701132 4.117487 3.040638 3.752090 2.525115 6.093652 4.252609 4.337193 0.000000 4.058263 10.874816 4.722287 5.443730 3.448077 6.817706 2.167533 3.914024 7.241705 7.936992 2.187369 1.095367 3.443402 8.608638 9.206395 9.526547 2.799754 2.641741 4.790133 5.539671 4.977274 5.703033 2.489641 5.010995 6.655101 7.948206 0.000000 2.475903 10.895182 4.743531 5.441577 3.462166 6.824411 3.912504 2.187771 7.943708 7.255331 2.163153 3.427186 1.095338 9.218587 8.626813 9.543824 2.678920 4.197655 5.565342 4.826475 5.685199 4.967228 5.009378 2.523324 7.949725 6.669213 4.336595 0.000000 11.834429 2.695690 5.451119 4.736864 6.824705 3.458974 7.245322 7.937880 2.176027 3.910690 9.522637 8.614075 9.202466 1.097354 3.443746 2.186091 10.980584 11.569444 4.981465 5.707930 4.809976 5.556522 6.655155 7.936899 2.488660 5.008466 9.088808 10.089595 0.000000 11.399118 2.695585 5.445838 4.736690 6.821303 3.458812 7.941287 7.235340 3.910504 2.175844 9.521983 9.210018 8.603352 3.443730 1.097334 2.186106 10.960147 12.033931 5.698316 4.974406 5.557949 4.812374 7.945677 6.636602 5.008317 2.488452 10.077988 9.110239 4.355599 0.000000 3.160655 12.927739 6.743266 7.258195 5.325445 8.731228 4.317987 5.270697 9.282549 9.765806 2.906428 2.974234 4.245985 10.683429 11.109624 11.548701 2.184616 1.105966 7.024732 7.487932 6.752132 7.234560 4.814277 6.280947 8.724967 9.622717 2.418651 4.676038 11.205871 11.920907 0.000000 3.155929 13.141195 6.754730 7.620373 5.324962 9.043947 4.323368 5.266383 9.585386 10.038690 2.908218 2.983025 4.241514 10.947696 11.350228 11.786804 2.183212 1.105977 6.909651 7.367148 7.276072 7.712943 4.820357 6.272345 9.054632 9.894634 2.434007 4.666945 11.464467 12.141396 1.782995 0.000000 2.523751 14.213050 7.809958 8.496864 6.309404 9.991899 5.498579 5.936405 10.668366 10.900467 3.515061 4.090294 4.667221 12.063157 12.270694 12.828269 2.152370 1.100442 8.158992 8.379778 8.153130 8.375949 6.148536 6.835890 10.199102 10.629210 3.733727 4.746408 12.651019 13.001497 1.797518 1.797377 0.000000 13.450144 1.015581 7.086029 6.375800 8.572102 4.875372 9.481702 9.250665 4.563027 4.073662 11.388260 10.844104 10.638447 3.378617 2.673886 2.108177 12.868918 13.790559 7.000234 6.777493 6.963347 6.737742 9.229282 8.800775 5.512438 4.777450 11.579329 11.269777 3.708161 2.481143 13.593354 13.793253 14.816813 0.000000 13.599956 1.015575 7.087772 6.376020 8.573318 4.875576 9.256071 9.478606 4.073944 4.563144 11.388630 10.646418 10.837412 2.674133 3.378621 2.108252 12.876048 13.630692 6.777925 7.005135 6.736977 6.963338 8.811365 9.221753 4.777841 5.512455 11.247030 11.599026 2.481457 3.708065 13.347855 13.559567 14.695043 1.743332 0.000000 C16H17NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,3,4,7,8,9,10,12,13,14,15,17,5,6,11,16,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s2s14s15;s1s11;s17;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8635740 0.1183170 0.1131024 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= 10153 NPrTT= 51789 LenC2= 8361 LenP2D= 27027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.67D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.555772990517 -748.671320759033 -0.115547768517 -748.761501361110 -0.090180602077 -748.150595108962 0.610906252148 -748.835076213439 -0.684481104477 -748.888971709863 -0.053895496424 -748.889653738695 -0.000682028833 -748.889856020403 -0.000202281708 -748.889873852714 -0.000017832310 -748.889797225720 0.000076626994 -748.889796077458 0.000001148262 -748.889797894254 -0.000001816796 -748.889797913135 -0.000000018880 -748.889797985983 -0.000000072848 -748.889797987437 -0.000000001454 -748.889797987560 -0.000000000123 -748.889797987599 -0.000000000039 -748.889797988 17 7.449607498062e+02 -3.989403145045e+03 1.371656184446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606000. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 7.01D+02 1.48D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.83D+02 2.99D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 5.66D-01 1.07D-01. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.72D-04 1.63D-03. 72 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 2.82D-08 1.48D-05. 7 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.93D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 8.50D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.845 1.847 175.547 19.476 0.866 91.169 522.208 25.274 387.512 51.604 5.816 144.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2005.200S 2018-02-22T18:33:06.000+01:00 -18.74606 -14.00622 -9.98479 -9.94783 -9.92374 -9.91740 -9.91688 -9.91141 -9.90979 -9.90935 -9.90191 -9.89950 -9.89873 -9.89853 -9.89827 -9.89656 -9.89645 -9.89575 -0.94007 -0.83753 -0.78745 -0.76170 -0.72453 -0.69123 -0.68160 -0.66894 -0.66489 -0.63566 -0.58415 -0.55401 -0.55189 -0.54105 -0.51915 -0.49691 -0.47183 -0.47181 -0.44333 -0.42795 -0.41749 -0.40390 -0.39788 -0.39325 -0.39186 -0.37880 -0.37780 -0.36949 -0.36378 -0.35390 -0.34993 -0.34228 -0.33410 -0.32470 -0.32132 -0.31009 -0.30031 -0.29748 -0.29320 -0.28635 -0.26064 -0.23381 -0.22386 -0.21911 -0.19578 -0.16703 -0.08923 -0.04385 -0.03140 -0.01510 -0.00043 0.05697 0.08186 0.08727 0.09426 0.09458 0.10552 0.10766 0.11250 0.11542 0.13085 0.13532 0.14029 0.14709 0.15269 0.15694 0.15837 0.16179 0.16520 0.16884 0.17532 0.18126 0.18299 0.19339 0.20901 0.22016 0.22767 0.23363 0.23920 0.24812 0.25392 0.26425 0.26713 0.27412 0.28759 0.29177 0.29565 0.30440 0.31131 0.31355 0.31792 0.32710 0.33252 0.33830 0.34400 0.34479 0.35001 0.36036 0.36739 0.37155 0.37946 0.38788 0.38928 0.39408 0.40159 0.40455 0.41128 0.41349 0.42227 0.43011 0.43408 0.43888 0.44453 0.44716 0.45305 0.45682 0.46113 0.47214 0.47716 0.49347 0.50596 0.50756 0.53516 0.55284 0.56935 0.59027 0.60156 0.60945 0.62698 0.63578 0.64660 0.65961 0.67914 0.68517 0.69672 0.72087 0.73029 0.74855 0.76425 0.77224 0.78057 0.80458 0.80798 0.82352 0.87348 0.90101 0.90284 0.92376 0.92899 0.94312 0.95624 0.95691 0.97661 0.99854 1.02460 1.02995 1.04792 1.05418 1.05927 1.08185 1.09934 1.11093 1.12017 1.13374 1.16415 1.17579 1.18960 1.21232 1.26912 1.30330 1.33088 1.35786 1.39434 1.40809 1.41861 1.45861 1.50523 1.66244 22.28287 22.35181 22.49644 22.53923 22.57080 22.57487 22.58425 22.61489 22.63290 22.66485 22.68034 22.69456 22.71207 22.72887 22.78076 22.79054 31.49400 41.54628 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 O N 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 -0.231485 -0.696608 -0.583817 -0.591473 0.527757 0.532551 -0.421791 -0.404642 -0.398953 -0.397899 0.294959 -0.347650 -0.357673 -0.413376 -0.413263 0.480914 0.123372 -0.792452 0.224407 0.225315 0.220681 0.222684 0.235049 0.236491 0.224559 0.225497 0.238698 0.274741 0.212393 0.212795 0.236356 0.236945 0.259315 0.302919 0.302683 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 O N C C C C C C C C C C C C C C C C -0.231485 -0.091005 -0.134096 -0.148108 0.527757 0.532551 -0.186741 -0.168151 -0.174394 -0.172402 0.294959 -0.108952 -0.082932 -0.200982 -0.200468 0.480914 0.123372 -0.059836 0.00000 2.10605226e+00 1.02790971e+00 2.90000358e-01 3.18845209e+02 1.84650546e+00 1.75546653e+02 1.94762713e+01 8.65781515e-01 9.11685666e+01 -4.8544 -0.0006 0.0004 0.0007 0.7948 9.3622 18.1547 22.9386 32.5004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8275 22.9307 32.4944 39.9585 65.8792 74.0136 136.8542 151.3329 173.0930 186.7720 281.8324 286.8665 335.1215 340.4833 351.8272 365.6181 377.5833 397.4597 404.4318 410.0352 454.7262 472.3179 514.4333 529.2690 570.8915 598.0116 632.7167 639.5281 681.8070 721.8583 741.0200 775.1813 784.0165 809.7015 816.6476 825.5137 834.0506 855.0517 872.6362 934.2844 944.2521 951.8153 965.8243 983.0814 991.4081 999.6954 1001.1587 1009.5308 1021.0027 1026.8992 1072.5649 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