Gaussian 09 GINC-KIMIK2027 CBGUSER 000260897 EM64L-G09RevD.01 16-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 196.11859999999996 0 1 AuxInfo=1/0/N:15,8,9,7,13,11,10,14,6,12,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.2,13.1/rA:29OO1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s8;s1s9;s4;s2s4s5;s11;s3s5s13;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26221.inp" -scrdir="/scratch/" chk=000260897.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260897 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 15 15 15 6 10 12 14 15 6 11 12 12 14 7 16 8 17 18 9 19 20 10 21 22 23 24 13 25 14 26 27 28 29 1.4483 1.4466 1.2085 1.3517 1.4642 1.4929 1.3856 1.4889 1.3906 1.3435 1.5349 1.1195 1.5328 1.1072 1.1086 1.5336 1.107 1.108 1.5289 1.1061 1.1082 1.1043 1.1056 1.3736 1.1021 1.4325 1.0849 1.0951 1.0947 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 6 6 11 12 1 1 1 4 4 7 6 6 6 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 1 1 1 9 9 23 4 4 13 2 2 4 11 11 14 3 3 5 3 3 3 27 27 28 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 15 11 12 12 14 4 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 13 25 25 4 5 5 14 26 26 5 13 13 27 28 29 28 29 29 113.6343 117.5348 120.078 118.3562 121.5225 120.3446 102.5399 111.1102 109.0102 111.678 109.1867 112.8027 109.7054 110.6632 109.6436 110.0256 110.7727 105.9784 110.4558 109.8343 110.1899 110.1625 110.2989 105.8008 110.4946 110.5658 109.7178 110.1352 109.741 106.0915 111.2671 108.3062 101.4272 112.374 112.8965 109.9633 120.2538 117.5261 122.2186 116.6229 127.2925 116.0798 117.2913 122.6539 120.0512 120.1933 115.3086 124.498 109.7153 101.3897 109.7078 112.5183 110.6248 112.4898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 15 15 14 14 14 11 11 11 12 12 12 6 6 12 12 6 6 11 11 14 14 12 12 1 1 1 4 4 4 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 25 25 11 11 26 26 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 6 6 6 10 10 10 14 14 15 15 15 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 4 7 16 9 23 24 5 13 27 28 29 1 7 16 1 7 16 13 25 13 25 2 5 2 5 2 4 3 13 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 14 26 14 26 3 5 3 5 -177.7609 -58.3209 66.5981 57.474 -66.5135 177.7799 0.4223 -179.6418 -60.9994 179.8446 60.7245 34.0887 -84.9539 149.6021 -143.5551 97.4022 -28.0418 -178.7853 0.78 -1.2177 178.3476 -2.1943 178.5421 -179.8025 0.934 -179.5761 -0.4037 -179.8985 0.1717 55.8758 -65.7132 177.7357 169.6991 48.11 -68.441 -66.8817 171.5293 54.9782 -54.3783 -176.0886 67.7402 67.5923 -54.118 -170.2892 -175.5605 62.7292 -53.4421 53.9238 176.1153 -67.2085 175.4401 -62.3684 54.3078 -68.1305 54.0611 170.7372 -54.4912 67.1574 -167.7677 -176.9352 -55.2866 69.7883 66.6273 -171.7241 -46.6493 0.9214 -179.7675 -178.623 0.6881 179.6563 -0.4109 0.3264 -179.7408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6379 LenP2D= 21411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.76D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00556 0.00607 0.00810 0.00887 0.00996 0.01141 0.01906 0.01950 0.02115 0.02203 0.02330 0.02607 0.02903 0.02971 0.04186 0.04675 0.04804 0.04944 0.05227 0.05553 0.05747 0.06148 0.06165 0.07558 0.07767 0.07904 0.07963 0.08296 0.09228 0.10140 0.10622 0.11378 0.11801 0.12339 0.14331 0.15720 0.15855 0.16001 0.16032 0.16332 0.17007 0.19930 0.21320 0.22381 0.23552 0.24494 0.25104 0.25246 0.26705 0.27620 0.28145 0.28442 0.28858 0.29029 0.29992 0.31659 0.32699 0.32804 0.32838 0.32891 0.32939 0.33005 0.33077 0.33205 0.33434 0.34154 0.34212 0.34281 0.34509 0.35436 0.36874 0.37774 0.39712 0.40136 0.43841 0.47356 0.49509 0.53152 0.55068 0.87805 RFO step: Lambda=-8.97722179D-08. 1 2 0.00087659 0.00000058 0.00000038 0.00000020 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 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 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 2.77084 2.79867 2.38797 2.60698 2.80183 2.80250 2.60544 2.75589 2.63225 2.52507 2.91467 2.09752 2.92402 2.09252 2.08600 2.92298 2.08791 2.09602 2.91023 2.09199 2.09195 2.10135 2.08251 2.61523 2.06246 2.71525 2.05814 2.08315 2.07756 2.08311 1.93703 2.03509 2.12134 2.02977 2.13182 2.10326 1.85377 1.94018 1.93234 1.96066 1.86315 1.91188 1.91036 1.89678 1.89701 1.92548 1.94010 1.89334 1.92777 1.92050 1.90748 1.93063 1.91288 1.86339 1.92299 1.93587 1.91692 1.90531 1.90436 1.87759 1.94392 1.89959 1.82442 1.92813 1.96196 1.90223 2.10520 2.02086 2.15683 2.07431 2.18256 2.02631 2.02425 2.13607 2.12269 2.08760 2.02042 2.17515 1.92509 1.81916 1.92508 1.94815 1.89823 1.94752 3.08408 -1.06143 1.06785 1.03960 -1.09032 -3.12074 0.00296 -3.13321 -1.04335 -3.13671 1.05387 0.44137 -1.68329 2.50396 -2.72352 1.43501 -0.66094 3.12299 -0.04373 0.00607 3.12254 -0.00613 3.13895 3.11201 -0.02610 -3.11001 0.02785 3.13652 -0.01101 1.01530 -1.08860 3.13722 3.08992 0.98601 -1.07135 -1.12582 3.05346 0.99610 -0.95058 -3.08710 1.15524 1.13575 -1.00077 -3.04162 -3.04633 1.10034 -0.94051 0.93540 3.04712 -1.16287 3.06597 -1.10550 0.96770 -1.16719 0.94452 3.01773 -0.97341 1.13991 -3.01423 -3.10331 -0.98999 1.13905 1.13242 -3.03745 -0.90841 0.01177 3.13353 -3.10267 0.01909 3.12592 -0.00994 0.00399 -3.13187 -0.00005 -0.00001 0.00007 0.00001 -0.00003 0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00010 0.00089 0.00081 0.00081 0.00080 0.00071 0.00072 -0.00022 0.00006 -0.00012 0.00016 -0.00008 -0.00004 -0.00017 -0.00014 0.00015 0.00011 -0.00049 0.00017 -0.00008 -0.00009 -0.00004 0.00003 0.00002 0.00007 0.00000 -0.00001 0.00004 0.00005 0.00005 0.00005 0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00005 0.00000 0.00001 0.00005 0.00001 -0.00001 0.00003 -0.00002 -0.00006 0.00001 -0.00001 -0.00008 -0.00001 -0.00002 -0.00008 -0.00001 -0.00002 0.00038 0.00036 0.00008 0.00006 0.00021 -0.00042 0.00023 -0.00041 -0.00017 -0.00002 0.00006 0.00006 -0.00001 0.00018 -0.00024 -0.00002 0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00005 0.00004 -0.00003 0.00000 -0.00008 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00011 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00005 0.00007 -0.00002 -0.00015 -0.00007 0.00010 0.00020 -0.00016 -0.00008 0.00000 -0.00002 0.00008 -0.00007 0.00000 -0.00004 0.00004 -0.00003 -0.00002 -0.00006 0.00004 -0.00004 0.00012 0.00000 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0.00004 -0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00010 -0.00001 0.00011 0.00013 -0.00011 -0.00013 0.00000 0.00002 0.00005 -0.00005 0.00000 -0.00003 0.00001 -0.00003 -0.00002 -0.00004 0.00004 -0.00005 0.00010 -0.00001 -0.00002 0.00002 -0.00017 0.00007 0.00011 0.00013 -0.00005 0.00001 -0.00005 -0.00003 -0.00002 0.00010 -0.00010 0.00001 0.00006 -0.00010 0.00003 -0.00010 0.00006 0.00004 -0.00006 -0.00002 0.00009 0.00005 -0.00004 -0.00006 0.00005 -0.00004 0.00004 0.00026 0.00018 0.00035 -0.00016 -0.00015 -0.00011 0.00083 -0.00097 0.00038 0.00032 0.00032 0.00000 -0.00006 0.00009 -0.00001 -0.00008 0.00007 -0.00037 -0.00008 -0.00036 -0.00007 0.00018 0.00054 0.00017 0.00053 -0.00037 -0.00075 -0.00112 0.00086 -0.00005 -0.00010 -0.00011 -0.00007 -0.00011 -0.00013 -0.00030 -0.00034 -0.00035 0.00005 0.00004 -0.00005 0.00013 0.00011 0.00003 0.00012 0.00011 0.00002 -0.00006 -0.00028 -0.00015 -0.00007 -0.00030 -0.00017 0.00004 -0.00019 -0.00006 0.00006 0.00006 -0.00002 0.00020 0.00019 0.00011 0.00012 0.00012 0.00004 0.00036 0.00015 0.00005 -0.00016 0.00127 -0.00063 0.00148 -0.00042 2.77070 2.79865 2.38802 2.60700 2.80179 2.80261 2.60526 2.75590 2.63229 2.52508 2.91467 2.09751 2.92404 2.09252 2.08604 2.92302 2.08789 2.09602 2.91019 2.09199 2.09193 2.10135 2.08252 2.61522 2.06253 2.71523 2.05812 2.08315 2.07756 2.08313 1.93702 2.03504 2.12135 2.02978 2.13181 2.10316 1.85376 1.94029 1.93247 1.96054 1.86302 1.91188 1.91039 1.89683 1.89696 1.92547 1.94007 1.89335 1.92774 1.92048 1.90744 1.93066 1.91283 1.86349 1.92298 1.93586 1.91693 1.90514 1.90443 1.87770 1.94405 1.89954 1.82443 1.92809 1.96193 1.90221 2.10530 2.02076 2.15684 2.07437 2.18246 2.02634 2.02415 2.13613 2.12273 2.08754 2.02040 2.17524 1.92513 1.81912 1.92502 1.94820 1.89819 1.94757 3.08434 -1.06125 1.06820 1.03944 -1.09047 -3.12086 0.00379 -3.13418 -1.04297 -3.13639 1.05419 0.44137 -1.68335 2.50404 -2.72354 1.43493 -0.66087 3.12262 -0.04381 0.00571 3.12247 -0.00595 3.13949 3.11218 -0.02557 -3.11039 0.02710 3.13540 -0.01015 1.01525 -1.08870 3.13711 3.08985 0.98590 -1.07147 -1.12612 3.05312 0.99574 -0.95053 -3.08707 1.15519 1.13588 -1.00066 -3.04159 -3.04621 1.10044 -0.94049 0.93534 3.04683 -1.16302 3.06590 -1.10580 0.96753 -1.16715 0.94434 3.01767 -0.97335 1.13997 -3.01426 -3.10312 -0.98980 1.13916 1.13254 -3.03733 -0.90837 0.01213 3.13368 -3.10262 0.01893 3.12719 -0.01058 0.00548 -3.13229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.005498 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806843e-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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 15 15 15 6 10 12 14 15 6 11 12 12 14 7 16 8 17 18 9 19 20 10 21 22 23 24 13 25 14 26 27 28 29 1.4663 1.481 1.2637 1.3796 1.4827 1.483 1.3787 1.4584 1.3929 1.3362 1.5424 1.11 1.5473 1.1073 1.1039 1.5468 1.1049 1.1092 1.54 1.107 1.107 1.112 1.102 1.3839 1.0914 1.4368 1.0891 1.1024 1.0994 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 6 6 11 12 1 1 1 4 4 7 6 6 6 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 1 1 1 9 9 23 4 4 13 2 2 4 11 11 14 3 3 5 3 3 3 27 27 28 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 15 11 12 12 14 4 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 13 25 25 4 5 5 14 26 26 5 13 13 27 28 29 28 29 29 110.9839 116.602 121.5441 116.2975 122.1444 120.5079 106.2131 111.1641 110.7148 112.3374 106.7504 109.5427 109.4558 108.6773 108.6909 110.3218 111.1595 108.4804 110.4533 110.0363 109.2907 110.6167 109.6 106.7645 110.1791 110.9174 109.8312 109.1662 109.1115 107.5781 111.3783 108.8385 104.5316 110.4738 112.4119 108.9896 120.6191 115.7868 123.5773 118.8492 125.0515 116.099 115.9809 122.388 121.621 119.6109 115.7616 124.6267 110.2994 104.2299 110.299 111.6206 108.7607 111.5848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 15 15 14 14 14 11 11 11 12 12 12 6 6 12 12 6 6 11 11 14 14 12 12 1 1 1 4 4 4 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 25 25 11 11 26 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 6 6 6 10 10 10 14 14 15 15 15 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 4 7 16 9 23 24 5 13 27 28 29 1 7 16 1 7 16 13 25 13 25 2 5 2 5 2 4 3 13 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 14 26 14 26 3 5 3 176.7045 -60.8156 61.1833 59.5645 -62.4709 -178.8055 0.1694 -179.5198 -59.7797 -179.7201 60.382 25.2887 -96.4451 143.4662 -156.0464 82.2197 -37.8689 178.934 -2.5056 0.3477 178.9081 -0.3513 179.8484 178.3049 -1.4954 -178.1905 1.5958 179.7093 -0.6308 58.1725 -62.3723 179.7496 177.0393 56.4945 -61.3836 -64.505 174.9502 57.0722 -54.4642 -176.8779 66.1903 65.0736 -57.3401 -174.2719 -174.5417 63.0446 -53.8872 53.5943 174.5868 -66.6275 175.6672 -63.3403 55.4454 -66.8752 54.1173 172.903 -55.7722 65.3122 -172.7029 -177.8067 -56.7223 65.2626 64.8826 -174.033 -52.0481 0.6742 179.5379 -177.7699 1.0937 179.1019 -0.5698 0.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,8,9,7,13,11,10,14,6,12,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.2,13.1/rA:29OO1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s8;s1s9;s4;s2s4s5;s11;s3s5s13;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.988307 0.000000 6.043633 4.661707 0.000000 2.294603 2.299939 4.079582 0.000000 4.649228 2.330342 2.336335 2.443566 0.000000 1.448305 2.749778 5.572123 1.492891 3.802478 0.000000 2.460655 3.514894 6.325818 2.505503 4.629902 1.534907 0.000000 2.888357 4.690460 7.795816 3.837066 6.069332 2.508399 1.532815 0.000000 2.456589 5.526400 8.131304 4.213432 6.635552 2.902300 2.518874 1.533647 0.000000 1.446624 5.013771 7.489312 3.643274 6.016903 2.422847 2.911265 2.516271 1.528925 0.000000 2.624407 3.564174 3.596798 1.385584 2.825548 2.494388 3.279847 4.549002 4.606859 4.030276 0.000000 3.608092 1.208454 3.610974 1.488892 1.390603 2.560649 3.448068 4.808988 5.447297 4.868343 2.508753 0.000000 3.950529 4.060297 2.352549 2.392617 2.457041 3.758648 4.504512 5.862558 5.972522 5.371309 1.373642 2.857424 0.000000 4.756203 3.513732 1.351654 2.729698 1.343487 4.221968 5.018616 6.472752 6.826866 6.195819 2.396543 2.372008 1.432499 0.000000 7.080794 4.895325 1.464203 4.974739 2.707692 6.427809 7.182136 8.669854 9.161943 8.509122 4.804594 4.096979 3.701338 2.408460 0.000000 2.099349 2.381797 6.021898 2.140246 3.997375 1.119536 2.222893 2.855942 3.367566 2.736519 3.357363 2.642673 4.490991 4.688883 6.684777 0.000000 2.781414 4.137429 6.084833 2.685974 4.736626 2.186593 1.107193 2.176631 2.828386 3.356793 3.004885 3.786028 4.148949 4.857201 7.072665 3.133774 0.000000 3.411130 3.142917 6.327527 2.827919 4.474053 2.174624 1.108603 2.187204 3.488622 3.909865 3.793365 3.307657 4.833060 5.066488 7.000090 2.530007 1.769362 0.000000 3.885778 5.460784 8.438312 4.656540 6.785578 3.472775 2.174028 1.106986 2.178955 3.478925 5.274717 5.584108 6.530350 7.155569 9.311168 3.874957 2.475805 2.543024 0.000000 3.339644 4.589590 8.254124 4.235134 6.318510 2.819453 2.179309 1.107965 2.181431 2.835665 5.174980 4.968630 6.471185 6.912099 8.997470 2.716138 3.091932 2.490056 1.766619 0.000000 3.408520 6.422549 9.221547 5.271098 7.679786 3.898109 3.484804 2.183401 1.106070 2.173771 5.694599 6.450650 7.061758 7.911877 10.236846 4.178055 3.842985 4.339640 2.541917 2.491845 0.000000 2.772146 6.037442 8.047066 4.404087 6.815137 3.348677 2.821278 2.174205 1.108246 2.170362 4.486504 5.764635 5.791161 6.807733 9.187609 4.075492 2.680821 3.841968 2.478564 3.092109 1.769495 0.000000 2.077433 4.919872 7.909150 4.019355 6.233157 2.717943 3.366986 2.854631 2.200557 1.104296 4.660833 5.002215 5.963599 6.600809 8.796898 2.559622 4.070823 4.183414 3.874006 2.731046 2.518418 3.104546 0.000000 1.987160 5.862392 7.812815 4.274671 6.592774 3.294568 3.860331 3.491571 2.208006 1.105594 4.360143 5.575666 5.620936 6.592166 8.925830 3.679397 4.100406 4.911099 4.343489 3.886776 2.619102 2.472165 1.809830 0.000000 2.285089 4.430206 4.517831 2.132102 3.926669 2.661813 3.268015 4.285242 4.036882 3.524465 1.102079 3.491790 2.171568 3.423059 5.812108 3.662269 2.827529 4.034302 4.969372 5.051120 5.094098 3.732632 4.347625 3.669031 0.000000 4.622008 5.144608 2.569235 3.393163 3.417140 4.653597 5.314359 6.604410 6.561084 5.982096 2.161496 3.940338 1.084894 2.187594 4.031029 5.458797 4.803751 5.722234 7.215224 7.305838 7.632601 6.227510 6.673353 6.068762 2.546681 0.000000 7.235733 4.644477 2.103558 4.999219 2.682416 6.393340 6.964294 8.474126 9.136139 8.630313 5.007541 3.986357 4.046278 2.710230 1.095096 6.628814 6.868324 6.625864 9.029689 8.774162 10.206746 9.184034 8.905894 9.160299 6.048570 4.502725 0.000000 7.959929 5.984490 1.993837 5.920120 3.759483 7.397238 8.131851 9.626661 10.060068 9.401785 5.578159 5.149186 4.344362 3.236482 1.094720 7.711165 7.936230 7.984120 10.244941 10.007345 11.145568 10.013094 9.739958 9.747135 6.511498 4.425205 1.820960 0.000000 7.013839 4.647973 2.103565 4.997454 2.684336 6.380974 7.306916 8.734527 9.198628 8.411437 4.999779 3.985322 4.041385 2.708265 1.095229 6.474428 7.348339 7.139054 9.467468 8.950283 10.238390 9.337074 8.574891 8.829014 6.033463 4.494880 1.801033 1.820768 0.000000 1.6495908 0.2991990 0.2751869 -10.01923 -10.00702 -9.99714 -9.96240 -9.95292 -9.94296 -9.91027 -9.90909 -9.90819 -9.90781 -1.00477 -0.98405 -0.96790 -0.88307 -0.83130 -0.74213 -0.72877 -0.70142 -0.66193 -0.60274 -0.59987 -0.58498 -0.56244 -0.52023 -0.49948 -0.48758 -0.47133 -0.43859 -0.43642 -0.42757 -0.41373 -0.40870 -0.40153 -0.39947 -0.38500 -0.37093 -0.36868 -0.35774 -0.34461 -0.33457 -0.32775 -0.30765 -0.30633 -0.30257 -0.29940 -0.27302 -0.23600 -0.22758 -0.21816 -0.21427 -0.20055 -0.06916 -0.02164 0.05014 0.05247 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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 H 1S|2S|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 1.13232 0.85939 0.93980 0.91341 1.02594 1.11240 1.30051 0.23213 0.32306 0.43741 1.13241 0.85927 0.96961 0.83077 1.27037 1.10069 1.05279 0.38281 0.24608 0.36923 1.13231 0.85936 0.94826 0.87891 0.99419 1.18596 1.26833 0.15148 0.36426 0.45810 1.15929 0.83094 0.82956 0.74193 0.95662 0.98452 1.11481 0.14954 0.08880 0.40385 1.15962 0.83045 0.87376 0.72505 1.01202 1.02606 0.93376 0.11836 0.07218 0.31733 1.17449 0.81405 0.75429 0.54620 0.75906 0.82942 0.92641 -0.00929 0.03932 0.13622 1.17426 0.81423 0.72680 0.60658 0.87474 0.93758 0.86672 0.07801 0.23032 0.10615 1.17426 0.81427 0.72197 0.62246 0.86501 0.88637 0.91812 0.08774 0.11557 0.21858 1.17426 0.81429 0.72559 0.60336 0.90875 0.89081 0.87681 0.16187 0.12737 0.09371 1.17440 0.81416 0.74836 0.60213 0.70148 0.97376 0.92091 0.04966 0.21252 0.11663 1.17444 0.81416 0.77230 0.43506 0.97860 0.85281 0.74323 0.03848 0.04738 0.19055 1.17446 0.81430 0.79307 0.20323 0.86542 0.85667 0.79584 0.19440 0.09517 0.16451 1.17421 0.81421 0.74143 0.52080 0.90084 0.92643 0.85057 0.00054 0.16835 0.26469 1.17446 0.81411 0.79193 0.26905 0.82260 0.91856 0.78037 -0.00042 0.07213 0.18443 1.17436 0.81426 0.75600 0.67133 0.81008 0.84617 0.98274 0.13294 0.11531 0.20273 0.50552 0.22996 0.51167 0.27272 0.50922 0.24538 0.51380 0.25854 0.51272 0.27416 0.51171 0.28012 0.51165 0.27962 0.51689 0.28936 0.51566 0.26193 0.50382 0.21494 0.51035 0.23042 0.51212 0.24202 0.51601 0.25641 0.51200 0.24122 2.9649 2.8633 -1.5715 4.4112 -66.1071 -96.6880 -88.2350 -1.3871 0.0315 1.4586 17.5696 -13.0113 -4.5583 -1.3871 0.0315 1.4586 -41.6969 42.7594 6.4284 9.5134 -8.9611 7.5206 -0.5310 -0.6003 -7.7797 -3.1374 -3647.9388 -695.5527 -309.0554 79.9611 27.7981 -21.7215 9.3455 8.7638 -1.4577 -839.2485 -745.9048 -162.4541 12.3410 17.7063 3.4441 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 0 196.11859999999996 AuxInfo=1/0/N:15,8,9,7,13,11,10,14,6,12,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.2,13.1/rA:29OO1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s8;s1s9;s4;s2s4s5;s11;s3s5s13;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.101049 0.000000 6.188284 4.703608 0.000000 2.358721 2.345641 4.096357 0.000000 4.741683 2.357728 2.347395 2.419579 0.000000 1.466264 2.734202 5.578452 1.483019 3.755197 0.000000 2.482309 3.252627 6.315985 2.513353 4.485069 1.542375 0.000000 2.930432 4.393978 7.818008 3.857363 5.932462 2.522488 1.547323 0.000000 2.495561 5.377981 8.287216 4.284312 6.626018 2.921215 2.541535 1.546773 0.000000 1.480993 5.009486 7.649268 3.699071 6.068168 2.428691 2.925998 2.531328 1.540030 0.000000 2.683808 3.608349 3.628520 1.378740 2.806123 2.497930 3.402827 4.708711 4.818146 4.155117 0.000000 3.674268 1.263660 3.630839 1.458357 1.392929 2.498501 3.257695 4.625147 5.375219 4.871915 2.483410 0.000000 4.047410 4.120987 2.385531 2.399962 2.455992 3.768587 4.592816 5.997054 6.189864 5.525443 1.383919 2.859879 0.000000 4.861403 3.549550 1.379554 2.717667 1.336207 4.199191 4.980094 6.462910 6.932800 6.307194 2.392063 2.369693 1.436850 0.000000 7.216558 4.890073 1.482667 4.972082 2.708679 6.401678 7.077911 8.576015 9.227813 8.626183 4.827802 4.098930 3.739125 2.435838 0.000000 2.129151 2.383861 5.972927 2.092887 3.923861 1.109960 2.180888 2.794502 3.322514 2.704514 3.299837 2.577350 4.441483 4.618759 6.608307 0.000000 2.743539 3.934241 6.161836 2.729109 4.656300 2.167700 1.107313 2.193269 2.832464 3.338030 3.199078 3.646617 4.318226 4.894879 7.057860 3.086361 0.000000 3.421352 2.714049 6.179573 2.766134 4.190505 2.165329 1.103862 2.201318 3.508853 3.915128 3.836601 2.993488 4.823184 4.902941 6.736580 2.477819 1.794312 0.000000 3.924693 5.090319 8.461682 4.684328 6.617872 3.486943 2.187790 1.104875 2.194715 3.496616 5.476074 5.366170 6.701887 7.146747 9.188844 3.810592 2.516042 2.563384 0.000000 3.366056 4.229412 8.168635 4.188921 6.099653 2.806133 2.181380 1.109167 2.184898 2.828045 5.239855 4.723670 6.504890 6.806287 8.793340 2.620857 3.101576 2.496331 1.777064 0.000000 3.441986 6.235533 9.363948 5.325103 7.645285 3.908745 3.509987 2.200162 1.107036 2.171790 5.894563 6.354659 7.272631 8.002412 10.278154 4.116313 3.860831 4.365086 2.571554 2.499894 0.000000 2.781432 5.909040 8.282708 4.504697 6.852337 3.360032 2.838123 2.186271 1.107013 2.171065 4.764622 5.719877 6.086735 6.980322 9.330230 4.031196 2.680855 3.861086 2.504926 3.098400 1.786400 0.000000 2.119762 4.869277 7.968073 4.006806 6.207816 2.691432 3.342662 2.827327 2.192304 1.111986 4.694079 4.948040 6.020916 6.620339 8.813479 2.489230 4.026481 4.142445 3.848305 2.671703 2.497696 3.097982 0.000000 2.055921 5.957636 8.135196 4.413428 6.778097 3.338055 3.905677 3.506961 2.209129 1.102019 4.586457 5.687737 5.905916 6.848551 9.215239 3.674445 4.125823 4.942586 4.363767 3.861838 2.576638 2.493172 1.802349 0.000000 2.255415 4.443019 4.559551 2.097928 3.894607 2.644813 3.472863 4.547308 4.329471 3.641583 1.091405 3.439622 2.185658 3.419196 5.843129 3.575185 3.123986 4.171935 5.308807 5.201949 5.378623 4.123932 4.364506 3.870443 0.000000 4.703539 5.209856 2.626431 3.400358 3.430088 4.666836 5.448230 6.800580 6.836534 6.155642 2.171665 3.948149 1.089119 2.211712 4.103782 5.406705 5.029457 5.764584 7.471842 7.392324 7.911070 6.600094 6.744500 6.378196 2.571000 0.000000 7.320177 4.602336 2.132496 4.983916 2.672934 6.340439 6.800902 8.305780 9.114631 8.679673 5.021242 3.969098 4.081560 2.733357 1.102356 6.545312 6.781953 6.315728 8.816799 8.515804 10.157483 9.221680 8.870063 9.365142 6.068196 4.575973 0.000000 8.145390 5.988972 2.051426 5.955808 3.778239 7.411135 8.083973 9.596330 10.201600 9.582291 5.655267 5.171150 4.436860 3.302459 1.099397 7.661074 7.989645 7.768662 10.193420 9.854017 11.265738 10.245982 9.808264 10.114541 6.608761 4.566494 1.821251 0.000000 7.171244 4.629733 2.132475 4.981903 2.683470 6.341656 7.167030 8.595992 9.243637 8.530233 5.014971 3.981945 4.079580 2.737589 1.102334 6.372989 7.306551 6.818335 9.289696 8.685771 10.250284 9.466380 8.584339 9.132652 6.049807 4.567810 1.792195 1.820846 0.000000 1.6599628 0.2978333 0.2703031 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6382 LenP2D= 21377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.82D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -723.404457577942 -723.262994995093 0.141462582849 -723.596225046570 -0.333230051476 -723.650577240454 -0.054352193884 -723.704018875752 -0.053441635298 -723.709252858544 -0.005233982792 -723.709767089321 -0.000514230778 -723.709849719686 -0.000082630364 -723.709865991468 -0.000016271782 -723.709894278602 -0.000028287134 -723.709894058728 0.000000219874 -723.709894491036 -0.000000432309 -723.709894543726 -0.000000052690 -723.709894563431 -0.000000019704 -723.709894564742 -0.000000001311 -723.709894564848 -0.000000000106 -723.709894564861 -0.000000000013 -723.709894565 17 7.207956704041e+02 -3.730511886314e+03 1.266076298241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16649370e+00 1.12651257e+00 -6.18294141e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008682757 0.009351919 0.000283097 0.020804613 -0.072157703 0.016562938 -0.007619420 0.009455089 -0.002397047 -0.006340851 0.002737907 0.000900230 -0.005027700 0.005060062 -0.000478443 -0.014622431 0.002691536 0.001561652 -0.003933096 -0.009934113 -0.005503562 0.006898353 -0.005662879 -0.006172812 0.009534825 0.004221750 -0.001044976 0.004624632 0.010251932 0.004290782 0.011420551 -0.004098134 -0.001091744 -0.008874297 0.067636465 -0.016718532 -0.006890494 0.003015913 -0.001213805 0.020296887 -0.009036548 0.002250416 -0.003838616 0.004971101 -0.001119463 -0.004393035 0.001153455 -0.008707469 -0.001076915 0.002749223 0.003488434 -0.000053902 0.000762394 0.002642510 -0.000369513 0.000062926 0.000522915 -0.000699027 0.000081560 0.001821309 0.000532323 -0.000481594 0.001728748 -0.001909066 -0.000001457 0.000866195 0.005413602 -0.003238237 0.002223208 0.007255554 -0.003453062 0.001133737 -0.003486247 -0.006659031 0.002188945 0.000063810 0.003423360 -0.000631809 -0.001192796 -0.005007127 -0.001226765 -0.006492862 -0.003978482 0.000721741 -0.001342124 -0.003918223 0.003119572 0.072157703 0.012309843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.720428641386 -723.720447996735 -0.000019355349 -723.720447115044 0.000000881691 -723.720448275552 -0.000001160508 -723.720448292826 -0.000000017274 -723.720448303943 -0.000000011117 -723.720448304879 -0.000000000936 -723.720448304910 -0.000000000032 -723.720448304942 -0.000000000031 -723.720448305 9 7.203783239538e+02 -3.720675708809e+03 1.261384445155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.13238 0.85936 0.94152 0.92738 1.00219 1.09308 1.31817 0.23723 0.33113 0.45248 1.13251 0.85919 0.97228 0.85909 1.26561 1.06647 1.04907 0.40012 0.26398 0.39234 1.13236 0.85932 0.95038 0.89180 0.99122 1.16044 1.27245 0.17743 0.35276 0.46638 1.15924 0.83096 0.82977 0.72559 0.96866 0.98718 1.11814 0.14151 0.06497 0.40983 1.15962 0.83043 0.87511 0.72388 1.00162 1.04824 0.92171 0.09074 0.07773 0.31805 1.17448 0.81404 0.75288 0.54607 0.75088 0.82041 0.94486 -0.02348 0.03193 0.14097 1.17427 0.81423 0.72641 0.61140 0.87281 0.93784 0.86161 0.08917 0.21833 0.10245 1.17429 0.81427 0.72224 0.63090 0.85687 0.88124 0.92049 0.08582 0.11237 0.21934 1.17428 0.81429 0.72559 0.60826 0.90109 0.88838 0.87672 0.15252 0.12810 0.10636 1.17444 0.81415 0.74695 0.61701 0.69151 0.96657 0.91696 0.05287 0.20323 0.12172 1.17443 0.81417 0.77229 0.44149 0.97558 0.86053 0.74330 0.04315 0.06364 0.19577 1.17449 0.81433 0.79146 0.21358 0.85987 0.84636 0.79152 0.19325 0.09327 0.17784 1.17424 0.81423 0.74223 0.52676 0.89716 0.92657 0.84111 0.00136 0.15121 0.26372 1.17448 0.81412 0.79064 0.28582 0.81037 0.92567 0.77609 -0.00303 0.06975 0.18961 1.17438 0.81429 0.75331 0.67670 0.83928 0.80501 0.98147 0.14828 0.10518 0.20868 0.50925 0.23623 0.51115 0.28096 0.50931 0.23035 0.51419 0.25737 0.51195 0.27980 0.51118 0.28293 0.51185 0.27587 0.51333 0.29513 0.51634 0.25869 0.50701 0.19534 0.50755 0.23214 0.50921 0.24470 0.51359 0.25828 0.50930 0.24451 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.294916 -0.260660 -0.254538 -0.235848 -0.047132 0.046935 -0.408516 -0.417826 -0.375588 -0.305404 -0.084356 0.044039 -0.338589 0.166482 -0.506564 0.254519 0.207883 0.260339 0.228445 0.208248 0.205894 0.212279 0.191542 0.224971 0.297644 0.260304 0.246093 0.228126 0.246195 0.00000 1.13006078e+00 1.12869261e+00 -4.02774645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8723 2.8689 -1.0238 4.1867 -66.3144 -96.8355 -88.0799 -0.3316 0.5602 0.8876 17.4289 -13.0922 -4.3367 -0.3316 0.5602 0.8876 -32.2703 33.4540 9.8562 4.4020 -19.7866 8.9721 -0.6611 -5.6653 -3.6044 -1.5918 -3683.7429 -711.5805 -280.0560 128.1363 35.6993 -21.8279 -17.7205 -0.4846 -24.8044 -845.9891 -751.3680 -162.5137 5.9632 9.4493 5.7559 0 -723.7204483 6.587E-9 3.42E-5 12.9579383,-9.7337387,-3.2241996,-0.2465246,0.4164604,0.6599212 C01 [X(C10H14N2O3)] 1.1300608 1.1286926 -0.4027746 @ -0.000024130 -0.000029970 0.000009364 0.000021733 -0.000061943 0.000003798 -0.000044787 -0.000008015 -0.000044201 -0.000020628 0.000056832 -0.000032054 -0.000021417 -0.000036285 -0.000048299 0.000076790 0.000054065 0.000026204 -0.000009854 0.000016685 -0.000003874 0.000021807 -0.000034283 -0.000027171 0.000011209 0.000035686 -0.000008988 -0.000014241 -0.000009365 -0.000028928 -0.000025485 -0.000121199 0.000040387 -0.000024572 0.000089242 0.000015651 -0.000023383 0.000037886 -0.000085002 0.000060473 0.000012261 0.000160378 0.000012649 0.000011170 -0.000014843 -0.000015851 -0.000002564 -0.000005847 0.000002651 -0.000004457 -0.000002766 -0.000009093 -0.000017533 -0.000001015 -0.000011090 0.000007408 0.000004701 -0.000003606 0.000009466 0.000009363 -0.000005236 -0.000002473 0.000019652 -0.000005212 -0.000013401 0.000000695 0.000001229 0.000000010 -0.000002290 0.000000982 0.000001452 -0.000003183 0.000021109 0.000020390 -0.000001542 0.000004610 -0.000009070 0.000004808 0.000003585 -0.000007233 0.000007357 0.000009229 0.000005928 -0.000000124 0.000010528 -0.000000688 0.000007767 196.11859999999996 AuxInfo=1/0/N:15,8,9,7,13,11,10,14,6,12,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.2,13.1/rA:29OO1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s8;s1s9;s4;s2s4s5;s11;s3s5s13;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000260897 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,8,9,7,13,11,10,14,6,12,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.2,13.1/rA:29OO1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s8;s1s9;s4;s2s4s5;s11;s3s5s13;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26818.inp" -scrdir="/scratch/" chk=000260897-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260897 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000593 0.000116 0.077769 0.025479 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.010313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.1925503246 178 416 178 56 56 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 29 29 29 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 0 196.11859999999996 AuxInfo=1/0/N:15,8,9,7,13,11,10,14,6,12,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.2,13.1/rA:29OO1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s8;s1s9;s4;s2s4s5;s11;s3s5s13;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.101049 0.000000 6.188284 4.703607 0.000000 2.358721 2.345640 4.096357 0.000000 4.741684 2.357728 2.347395 2.419579 0.000000 1.466265 2.734201 5.578452 1.483020 3.755197 0.000000 2.482308 3.252627 6.315984 2.513353 4.485068 1.542374 0.000000 2.930432 4.393978 7.818008 3.857363 5.932462 2.522488 1.547323 0.000000 2.495560 5.377980 8.287216 4.284312 6.626018 2.921215 2.541534 1.546772 0.000000 1.480992 5.009485 7.649267 3.699071 6.068168 2.428691 2.925998 2.531327 1.540030 0.000000 2.683808 3.608348 3.628520 1.378740 2.806123 2.497930 3.402826 4.708711 4.818146 4.155117 0.000000 3.674268 1.263661 3.630839 1.458356 1.392928 2.498501 3.257695 4.625147 5.375219 4.871915 2.483409 0.000000 4.047410 4.120987 2.385531 2.399962 2.455992 3.768587 4.592816 5.997055 6.189864 5.525443 1.383919 2.859878 0.000000 4.861403 3.549550 1.379554 2.717667 1.336208 4.199191 4.980094 6.462910 6.932800 6.307194 2.392063 2.369693 1.436849 0.000000 7.216558 4.890073 1.482666 4.972081 2.708679 6.401678 7.077910 8.576014 9.227812 8.626183 4.827802 4.098930 3.739124 2.435837 0.000000 2.129151 2.383861 5.972926 2.092887 3.923860 1.109960 2.180888 2.794502 3.322514 2.704513 3.299837 2.577349 4.441482 4.618759 6.608306 0.000000 2.743539 3.934241 6.161836 2.729109 4.656301 2.167701 1.107313 2.193270 2.832463 3.338031 3.199078 3.646618 4.318226 4.894879 7.057860 3.086362 0.000000 3.421352 2.714048 6.179572 2.766134 4.190504 2.165328 1.103862 2.201318 3.508852 3.915127 3.836600 2.993487 4.823183 4.902941 6.736579 2.477819 1.794312 0.000000 3.924693 5.090318 8.461681 4.684328 6.617872 3.486942 2.187790 1.104874 2.194715 3.496616 5.476073 5.366169 6.701886 7.146746 9.188843 3.810592 2.516042 2.563383 0.000000 3.366056 4.229412 8.168635 4.188922 6.099653 2.806133 2.181380 1.109166 2.184898 2.828045 5.239855 4.723670 6.504890 6.806288 8.793339 2.620858 3.101577 2.496330 1.777063 0.000000 3.441986 6.235532 9.363947 5.325103 7.645285 3.908745 3.509986 2.200162 1.107036 2.171789 5.894563 6.354658 7.272631 8.002412 10.278153 4.116313 3.860831 4.365085 2.571554 2.499894 0.000000 2.781431 5.909039 8.282708 4.504697 6.852337 3.360033 2.838123 2.186270 1.107013 2.171065 4.764622 5.719877 6.086736 6.980322 9.330230 4.031196 2.680855 3.861086 2.504926 3.098400 1.786399 0.000000 2.119762 4.869276 7.968072 4.006806 6.207815 2.691431 3.342662 2.827326 2.192304 1.111986 4.694078 4.948040 6.020916 6.620339 8.813479 2.489229 4.026481 4.142444 3.848304 2.671703 2.497696 3.097981 0.000000 2.055921 5.957635 8.135195 4.413428 6.778096 3.338055 3.905677 3.506961 2.209129 1.102020 4.586457 5.687737 5.905916 6.848551 9.215238 3.674445 4.125823 4.942586 4.363767 3.861838 2.576638 2.493173 1.802349 0.000000 2.255415 4.443019 4.559551 2.097929 3.894608 2.644814 3.472862 4.547308 4.329471 3.641583 1.091405 3.439622 2.185658 3.419196 5.843129 3.575185 3.123986 4.171935 5.308807 5.201949 5.378623 4.123932 4.364506 3.870443 0.000000 4.703540 5.209857 2.626431 3.400359 3.430089 4.666837 5.448230 6.800580 6.836535 6.155642 2.171666 3.948149 1.089120 2.211711 4.103782 5.406706 5.029457 5.764584 7.471842 7.392324 7.911069 6.600095 6.744500 6.378197 2.571000 0.000000 7.320177 4.602336 2.132496 4.983916 2.672934 6.340439 6.800902 8.305781 9.114631 8.679672 5.021242 3.969099 4.081560 2.733357 1.102356 6.545312 6.781954 6.315728 8.816798 8.515805 10.157483 9.221680 8.870063 9.365141 6.068196 4.575974 0.000000 8.145391 5.988972 2.051426 5.955808 3.778239 7.411135 8.083973 9.596330 10.201600 9.582291 5.655267 5.171150 4.436860 3.302459 1.099398 7.661074 7.989646 7.768662 10.193420 9.854017 11.265738 10.245983 9.808264 10.114541 6.608761 4.566494 1.821252 0.000000 7.171244 4.629733 2.132474 4.981902 2.683469 6.341656 7.167030 8.595992 9.243636 8.530232 5.014971 3.981945 4.079580 2.737589 1.102334 6.372989 7.306551 6.818334 9.289695 8.685771 10.250284 9.466380 8.584338 9.132651 6.049807 4.567810 1.792195 1.820846 0.000000 C10H14N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,8,9,7,13,11,10,14,6,12,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.2,13.1/rA:29OO1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s8;s1s9;s4;s2s4s5;s11;s3s5s13;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6599632 0.2978333 0.2703032 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= 7021 NPrTT= 35868 LenC2= 6382 LenP2D= 21377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.82D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -723.415028294065 -723.483509754413 -0.068481460348 -723.552098336845 -0.068588582432 -721.051602293466 2.500496043380 -723.484393834399 -2.432791540933 -723.661900320192 -0.177506485793 -723.678938672655 -0.017038352463 -723.718913696578 -0.039975023923 -723.720294714243 -0.001381017665 -723.720403328675 -0.000108614431 -723.720423803947 -0.000020475272 -723.720444792965 -0.000020989018 -723.720444593564 0.000000199401 -723.720445074008 -0.000000480444 -723.720445112843 -0.000000038836 -723.720445143719 -0.000000030876 -723.720445144291 -0.000000000572 -723.720445144354 -0.000000000063 -723.720445144406 -0.000000000052 -723.720445144382 0.000000000024 -723.720445144 20 7.203783115993e+02 -3.720675878148e+03 1.261384571080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782555. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 2.98D+02 9.38D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.17D+02 2.07D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 6.43D-01 7.48D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 2.31D-04 3.11D-03. 58 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 3.42D-08 2.16D-05. 6 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 3.13D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 8.23D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.512 5.166 124.129 -5.071 -6.954 84.530 300.418 29.840 264.029 -18.507 -32.745 138.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1452.300S 2018-02-16T20:27:30.000+01:00 -18.80674 -18.78247 -18.72953 -14.06469 -13.99538 -10.02256 -10.01014 -9.99822 -9.96784 -9.95777 -9.94403 -9.91878 -9.90966 -9.90934 -9.90609 -0.99174 -0.97077 -0.95021 -0.88587 -0.83720 -0.73926 -0.73003 -0.70014 -0.65841 -0.60903 -0.60444 -0.58603 -0.56272 -0.52280 -0.50102 -0.49063 -0.46958 -0.43701 -0.43397 -0.42439 -0.41259 -0.40944 -0.40351 -0.39687 -0.38509 -0.37152 -0.36815 -0.35365 -0.34287 -0.33324 -0.32060 -0.30682 -0.30534 -0.30246 -0.30190 -0.27919 -0.23693 -0.22763 -0.22192 -0.21052 -0.20316 -0.07312 -0.03358 0.04127 0.04618 0.07079 0.07193 0.08562 0.09386 0.10297 0.10740 0.10874 0.11368 0.12309 0.12999 0.13973 0.15566 0.15838 0.16030 0.17326 0.17928 0.18355 0.18551 0.19381 0.19805 0.20389 0.20701 0.21353 0.21959 0.22689 0.24343 0.25017 0.25706 0.26148 0.26933 0.28101 0.28859 0.29803 0.30874 0.30971 0.31165 0.32971 0.33459 0.34271 0.35252 0.35368 0.37802 0.38527 0.38919 0.39447 0.40219 0.40504 0.42169 0.43336 0.44567 0.46951 0.48221 0.48843 0.49732 0.53313 0.53468 0.55551 0.56876 0.59171 0.62628 0.65686 0.67082 0.67689 0.71898 0.73555 0.77595 0.78401 0.80060 0.80974 0.82288 0.84345 0.86284 0.87129 0.88535 0.90315 0.91411 0.92941 0.96096 0.97298 0.99254 1.01351 1.02164 1.03265 1.06091 1.06186 1.07934 1.09009 1.09581 1.12939 1.14274 1.17382 1.18965 1.21538 1.22042 1.24700 1.32553 1.38989 1.41382 1.42773 1.51026 1.69920 1.75714 1.78299 22.32099 22.41778 22.45146 22.50401 22.51967 22.53485 22.57166 22.64081 22.65551 22.68495 31.48496 31.53989 41.53737 41.54501 41.56895 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.295008 -0.260649 -0.254541 -0.235770 -0.047023 0.046876 -0.408283 -0.418191 -0.375507 -0.305228 -0.084406 0.043926 -0.338472 0.166382 -0.506544 0.254543 0.207849 0.260336 0.228516 0.208325 0.205887 0.212272 0.191473 0.224917 0.297615 0.260300 0.246088 0.228121 0.246195 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 O O O N N C C C C C C C C C C -0.295008 -0.260649 -0.254541 -0.235770 -0.047023 0.301419 0.059901 0.018650 0.042653 0.111162 0.213209 0.043926 -0.078172 0.166382 0.213861 0.00000 1.13165570e+00 -1.07240487e+00 5.31635958e-01 1.91512152e+02 5.16596407e+00 1.24129191e+02 -5.07120888e+00 -6.95360417e+00 8.45299869e+01 -6.5893 -0.0002 0.0007 0.0008 3.3921 10.9978 39.3216 51.0268 90.2091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3163 50.9941 90.1797 117.2188 128.2305 166.9608 188.0961 221.1731 229.8793 236.4427 252.8253 337.2704 367.2565 431.6027 438.6639 453.7488 484.5047 504.3863 530.3752 567.7951 633.3112 685.0186 710.8112 748.8723 782.1653 788.7215 810.9588 831.2550 863.7872 895.0351 920.2429 931.3999 957.5900 969.0630 985.6622 1021.2217 1039.1523 1061.0176 1093.6497 1112.4352 1117.9619 1129.2122 1161.9861 1168.6876 1180.1080 1191.8210 1244.4212 1250.5474 1269.3708 1284.3109 1309.1795 1327.3821 1337.3853 1346.6679 1361.2666 1372.4615 1404.6918 1445.9265 1450.9402 1454.9900 1459.2627 1461.8581 1463.1571 1474.3904 1509.6163 1593.6437 1632.3287 2953.3785 2981.0067 2982.2525 2990.7536 3000.4495 3008.1742 3048.2462 3057.8906 3075.8004 3085.4840 3112.6807 3147.6280 3190.9911 3218.5990 3.7917 4.6647 3.5166 1.6676 1.7757 4.5143 3.6120 3.9880 2.9024 4.0728 4.6553 2.0542 5.4654 3.7548 4.0989 3.5557 3.6188 4.6950 2.3656 5.8541 5.5657 4.0017 7.4578 9.2275 1.7710 2.0537 3.4548 1.6153 2.5647 2.6383 6.5674 1.9526 1.4054 3.8003 2.2226 2.9828 2.0983 2.2080 2.2082 1.2588 2.3233 2.2583 1.3503 2.0617 2.1584 1.4752 1.3549 1.2590 2.3661 1.7740 1.2409 1.4739 1.4291 1.4366 1.2692 1.4639 1.6150 1.0511 1.1001 1.5759 1.1711 1.0911 1.0896 1.0914 7.5151 7.4176 9.2063 1.0684 1.0774 1.0688 1.0612 1.0642 1.0287 1.0983 1.1007 1.1021 1.0976 1.1044 1.1057 1.0910 1.0991 0.0035 0.0071 0.0168 0.0135 0.0172 0.0741 0.0753 0.1149 0.0904 0.1342 0.1753 0.1377 0.4343 0.4121 0.4647 0.4313 0.5005 0.7037 0.3921 1.1120 1.3152 1.1064 2.2201 3.0490 0.6384 0.7527 1.3387 0.6576 1.1275 1.2453 3.2768 0.9980 0.7593 2.1027 1.2722 1.8328 1.3350 1.4645 1.5561 0.9178 1.7108 1.6966 1.0742 1.6591 1.7711 1.2346 1.2362 1.1601 2.2462 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