Gaussian 09 GINC-KIMIK2080 CBGUSER 000282840 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:16,18,13,17,12,15,9,11,10,5,8,7,6,14,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:33OOO1N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s5;s4s8;s7;s9;s1;s2s3s8;s11s12;s13;s2;s17;s9;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7577.inp" -scrdir="/scratch/" chk=000282840.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 000282840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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 1 1 2 2 3 4 4 5 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 13 15 16 16 16 17 17 17 18 18 18 6 13 14 17 14 7 10 6 7 9 8 11 10 14 12 19 20 15 21 15 22 16 23 24 25 26 27 28 18 29 30 31 32 33 1.3436 1.4756 1.3808 1.4638 1.2154 1.4015 1.3194 1.4552 1.4201 1.4228 1.3936 1.4256 1.4498 1.4617 1.3771 1.0928 1.1045 1.3766 1.0914 1.421 1.0886 1.5128 1.1016 1.1082 1.0911 1.098 1.0992 1.0984 1.514 1.1044 1.1056 1.0963 1.0976 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 7 6 6 7 1 1 5 4 4 5 6 6 10 5 5 12 4 4 8 7 7 15 9 9 15 1 1 1 16 16 23 2 2 3 11 11 12 13 13 13 26 26 27 2 2 2 18 18 29 17 17 17 31 31 32 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 17 10 7 9 9 5 8 8 5 11 11 10 14 14 12 19 19 8 20 20 15 21 21 15 22 22 16 23 24 23 24 24 3 8 8 12 25 25 26 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 123.2743 117.8155 118.4936 118.2783 122.5326 119.1891 109.8329 130.5423 119.61 121.5583 118.6828 119.7586 117.132 126.98 115.8564 120.251 118.4265 121.3225 124.8631 117.2446 117.8923 119.6544 118.3536 121.992 120.3486 120.6715 118.9799 102.2353 108.5018 107.4157 113.4988 113.648 110.8886 120.23 109.7735 129.9902 120.7981 120.3908 118.8111 110.7448 111.5285 111.8749 107.6787 107.9131 106.8927 109.7778 108.6578 100.5583 112.7032 113.3831 111.0013 111.4925 111.6554 111.1471 107.754 107.4362 107.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 17 17 14 14 14 10 10 7 7 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 4 4 5 5 6 6 14 14 6 6 10 10 5 5 19 19 7 7 21 21 9 9 22 22 1 1 1 23 23 23 24 24 24 2 2 2 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 6 6 13 13 13 14 14 17 17 17 7 7 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 5 8 16 23 24 3 8 18 29 30 5 11 8 20 1 8 1 8 4 11 4 11 12 19 12 19 10 14 10 14 15 21 15 21 4 20 4 20 2 3 2 3 15 22 15 22 12 25 12 25 11 25 11 25 26 27 28 26 27 28 26 27 28 31 32 33 31 32 33 31 32 33 176.6693 -1.8956 -171.7398 -51.5544 68.3805 -4.3052 174.8668 -78.2153 45.4486 162.0461 -1.0578 179.134 -0.208 179.8298 -176.8767 1.8689 3.0788 -178.1756 0.2358 -179.958 -179.7211 0.085 179.9265 0.0053 -0.1184 179.9603 175.4584 -6.6802 -2.9888 174.8726 179.7988 -0.2111 -0.013 179.9772 2.2676 -177.7703 -175.834 4.128 153.9396 -26.9942 -28.1754 150.8909 0.0791 -179.9108 179.998 0.0081 -0.0279 179.978 179.9824 -0.0117 -0.0052 179.989 179.9849 -0.0209 -177.4383 -57.5374 62.1317 65.9233 -174.1758 -54.5067 -62.0158 57.8851 177.5542 -171.6658 -51.0722 68.4927 67.0713 -172.3351 -52.7701 -60.0965 60.4971 -179.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8578 LenP2D= 27949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.16D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00566 0.00596 0.00731 0.00950 0.01571 0.01640 0.01717 0.01770 0.01786 0.01887 0.01957 0.01958 0.01977 0.02045 0.02094 0.02103 0.02161 0.02240 0.02381 0.03046 0.05068 0.05325 0.05528 0.05630 0.05665 0.05782 0.05867 0.05893 0.05924 0.11138 0.11624 0.13653 0.13770 0.15302 0.15925 0.15995 0.16000 0.16000 0.16000 0.16002 0.16009 0.16025 0.16060 0.16116 0.20543 0.21962 0.22440 0.22516 0.23139 0.23416 0.24048 0.24680 0.24986 0.25111 0.25321 0.26075 0.27700 0.30848 0.31533 0.32806 0.33028 0.33179 0.33237 0.33503 0.33636 0.33810 0.33855 0.33925 0.33973 0.34044 0.34443 0.34508 0.34653 0.34733 0.35017 0.35448 0.35936 0.36492 0.37764 0.38855 0.39685 0.41541 0.41916 0.42725 0.45453 0.47880 0.48221 0.51391 0.52453 0.59262 0.84659 0.91194 RFO step: Lambda=-6.31695611D-07. 1 2 3 0.00168679 0.00000119 0.00000000 0.00000075 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.60824 2.81907 2.64885 2.82609 2.38196 2.63824 2.52617 2.74091 2.72810 2.70195 2.67953 2.69929 2.73778 2.80828 2.64327 2.06593 2.06782 2.64294 2.06761 2.70097 2.06999 2.88279 2.09347 2.08133 2.07039 2.08938 2.08548 2.08530 2.89393 2.08624 2.08179 2.08984 2.08564 2.08418 2.15157 2.03150 2.04126 2.06704 2.13269 2.08338 1.97881 2.23338 2.07076 2.14044 2.06188 2.08076 2.04854 2.18106 2.04578 2.09906 2.07084 2.11327 2.19589 2.03832 2.04883 2.10260 2.04901 2.13158 2.10148 2.09303 2.08867 1.85510 1.89388 1.88952 1.95407 1.97083 1.89768 2.13281 1.94062 2.20845 2.09905 2.09503 2.08910 1.91031 1.93055 1.94546 1.88700 1.89405 1.89516 1.93324 1.89512 1.80381 1.94291 1.95790 1.92535 1.91425 1.93687 1.93416 1.88824 1.88732 1.90173 2.68899 -0.42860 -2.66883 -0.56436 1.49239 -0.08121 3.00868 -1.47721 0.66131 2.70586 -0.03364 3.12345 0.00245 -3.12031 -3.07249 0.04754 0.05540 -3.10775 0.00868 3.13461 -3.11961 0.00632 -3.13868 0.00958 -0.01091 3.13735 3.04150 -0.23814 -0.07499 2.92856 3.12831 -0.01398 0.00167 -3.14062 0.05287 -3.10766 -2.96157 0.16109 2.73986 -0.45618 -0.53958 2.54756 0.00750 -3.13572 -3.14092 -0.00095 -0.00521 3.13922 3.13711 -0.00164 0.00063 3.13939 -3.13935 -0.00058 -3.10313 -1.02576 1.08464 1.11489 -3.09093 -0.98053 -1.03395 1.04342 -3.12937 -3.06226 -0.97694 1.13844 1.11047 -3.08740 -0.97201 -1.05661 1.02871 -3.13909 -0.00033 -0.00001 0.00017 -0.00010 0.00006 0.00008 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00016 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00009 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00017 -0.00015 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00025 0.00021 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00002 0.00004 0.00001 -0.00001 -0.00004 0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00004 0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00049 0.00001 0.00017 -0.00018 -0.00010 0.00015 -0.00005 0.00020 -0.00012 -0.00004 -0.00006 -0.00007 -0.00008 -0.00060 -0.00009 -0.00002 0.00003 -0.00010 0.00000 -0.00013 -0.00003 -0.00003 0.00023 -0.00004 -0.00004 0.00002 -0.00009 -0.00011 -0.00004 -0.00001 0.00005 0.00000 -0.00005 -0.00014 0.00036 0.00010 0.00000 0.00002 0.00010 -0.00012 -0.00001 0.00009 -0.00009 -0.00002 -0.00005 0.00008 0.00008 -0.00049 0.00050 0.00006 -0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00013 0.00010 -0.00023 -0.00030 0.00019 0.00033 0.00018 -0.00020 -0.00026 0.00009 0.00014 -0.00006 -0.00006 0.00012 -0.00003 -0.00005 0.00000 -0.00006 0.00000 0.00014 0.00029 0.00006 -0.00013 -0.00001 -0.00003 -0.00018 -0.00044 0.00004 0.00007 -0.00014 0.00022 0.00025 0.00045 0.00090 -0.00171 -0.00160 -0.00190 0.00105 0.00038 0.00001 0.00022 -0.00002 0.00005 0.00000 0.00010 0.00021 0.00095 0.00054 0.00073 0.00033 -0.00037 -0.00032 -0.00017 -0.00011 0.00036 0.00031 0.00015 0.00010 -0.00088 -0.00005 -0.00041 0.00042 0.00006 0.00002 0.00001 -0.00003 0.00009 -0.00002 -0.00059 -0.00070 -0.00032 -0.00104 0.00048 -0.00024 -0.00007 -0.00008 -0.00002 -0.00003 0.00006 0.00003 0.00010 0.00007 -0.00003 0.00000 -0.00002 0.00001 -0.00008 -0.00020 -0.00005 0.00024 0.00013 0.00027 0.00011 -0.00001 0.00014 0.00021 -0.00022 0.00017 -0.00005 -0.00048 -0.00009 0.00021 -0.00021 0.00017 -0.00029 0.00007 0.00029 -0.00020 0.00015 0.00008 0.00001 -0.00007 0.00005 -0.00001 0.00022 0.00002 -0.00010 -0.00011 0.00013 0.00004 0.00001 0.00014 0.00000 0.00004 0.00003 -0.00016 -0.00005 0.00013 0.00002 -0.00002 0.00005 0.00005 0.00011 0.00006 0.00001 0.00005 0.00002 0.00002 -0.00019 -0.00020 -0.00006 -0.00002 -0.00004 0.00005 0.00034 -0.00024 -0.00011 0.00010 -0.00007 -0.00003 0.00014 -0.00048 0.00031 -0.00001 0.00004 -0.00003 -0.00005 0.00005 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00025 0.00004 -0.00003 0.00012 0.00013 -0.00003 0.00015 -0.00010 -0.00001 -0.00002 0.00003 -0.00004 -0.00020 0.00010 0.00003 0.00005 0.00007 0.00012 0.00002 0.00019 -0.00021 -0.00009 0.00001 -0.00003 0.00002 0.00005 0.00002 -0.00003 -0.00002 -0.00126 -0.00078 0.00354 0.00335 0.00339 -0.00053 -0.00021 -0.00047 -0.00065 -0.00053 -0.00004 0.00000 -0.00012 -0.00003 0.00035 -0.00008 0.00045 0.00001 0.00013 0.00009 0.00004 0.00000 -0.00024 -0.00004 -0.00015 0.00005 -0.00056 -0.00075 -0.00006 -0.00025 0.00005 0.00001 0.00009 0.00005 0.00017 0.00008 0.00041 0.00032 0.00120 0.00155 0.00100 0.00135 0.00022 0.00023 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00013 -0.00016 -0.00014 -0.00017 0.00011 -0.00001 0.00000 0.00045 0.00033 0.00035 0.00021 0.00009 0.00011 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00021 0.00023 0.00024 -0.00078 0.00008 0.00046 -0.00039 0.00005 0.00023 -0.00004 0.00012 -0.00007 -0.00006 0.00015 -0.00005 -0.00018 -0.00071 0.00004 0.00002 0.00004 0.00005 0.00000 -0.00009 0.00000 -0.00019 0.00017 0.00009 -0.00002 0.00001 -0.00004 -0.00005 0.00007 0.00005 0.00006 0.00005 -0.00003 -0.00012 0.00018 -0.00010 -0.00007 0.00000 0.00007 -0.00007 0.00033 -0.00015 -0.00021 0.00008 -0.00012 0.00005 0.00022 -0.00097 0.00081 0.00005 0.00003 -0.00008 -0.00005 0.00008 -0.00003 0.00003 -0.00008 0.00005 0.00001 -0.00016 0.00016 -0.00026 -0.00056 0.00024 0.00030 0.00030 -0.00007 -0.00029 0.00023 0.00004 -0.00007 -0.00008 0.00015 -0.00007 -0.00025 0.00010 -0.00003 0.00005 0.00021 0.00041 0.00008 0.00006 -0.00022 -0.00012 -0.00017 -0.00046 0.00005 0.00011 -0.00012 0.00019 0.00023 -0.00082 0.00012 0.00183 0.00175 0.00149 0.00052 0.00018 -0.00046 -0.00043 -0.00055 0.00001 0.00000 -0.00002 0.00018 0.00130 0.00046 0.00118 0.00034 -0.00024 -0.00023 -0.00013 -0.00012 0.00012 0.00027 0.00000 0.00015 -0.00144 -0.00080 -0.00047 0.00017 0.00011 0.00003 0.00010 0.00002 0.00026 0.00006 -0.00019 -0.00038 0.00089 0.00051 0.00148 0.00111 0.00014 0.00015 -0.00001 -0.00001 0.00004 0.00003 0.00012 0.00012 -0.00016 -0.00015 -0.00016 -0.00016 0.00003 -0.00021 -0.00005 0.00069 0.00046 0.00062 0.00032 0.00009 0.00025 0.00018 -0.00024 0.00017 -0.00005 -0.00047 -0.00006 0.00043 0.00001 0.00042 2.60746 2.81915 2.64932 2.82571 2.38201 2.63847 2.52613 2.74104 2.72803 2.70190 2.67968 2.69924 2.73760 2.80757 2.64331 2.06595 2.06785 2.64299 2.06761 2.70088 2.06999 2.88261 2.09365 2.08142 2.07037 2.08939 2.08545 2.08525 2.89400 2.08630 2.08186 2.08989 2.08561 2.08406 2.15175 2.03139 2.04120 2.06704 2.13275 2.08331 1.97914 2.23324 2.07055 2.14052 2.06175 2.08081 2.04877 2.18009 2.04659 2.09911 2.07087 2.11318 2.19584 2.03840 2.04880 2.10262 2.04893 2.13163 2.10149 2.09287 2.08883 1.85484 1.89333 1.88976 1.95438 1.97114 1.89761 2.13252 1.94085 2.20849 2.09898 2.09495 2.08925 1.91024 1.93029 1.94556 1.88697 1.89410 1.89537 1.93365 1.89520 1.80387 1.94268 1.95777 1.92519 1.91379 1.93693 1.93427 1.88812 1.88751 1.90196 2.68817 -0.42848 -2.66700 -0.56262 1.49388 -0.08069 3.00886 -1.47768 0.66088 2.70531 -0.03363 3.12345 0.00244 -3.12013 -3.07118 0.04801 0.05658 -3.10741 0.00844 3.13437 -3.11973 0.00621 -3.13856 0.00985 -0.01091 3.13749 3.04006 -0.23895 -0.07546 2.92872 3.12842 -0.01395 0.00177 -3.14060 0.05313 -3.10759 -2.96176 0.16070 2.74075 -0.45567 -0.53810 2.54867 0.00764 -3.13557 -3.14093 -0.00096 -0.00517 3.13925 3.13724 -0.00153 0.00046 3.13924 -3.13951 -0.00074 -3.10310 -1.02597 1.08459 1.11559 -3.09047 -0.97991 -1.03362 1.04350 -3.12912 -3.06208 -0.97718 1.13861 1.11042 -3.08786 -0.97208 -1.05618 1.02873 -3.13867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000049 0.006509 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.574376e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 5 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 13 15 16 16 16 17 17 17 18 18 18 6 13 14 17 14 7 10 6 7 9 8 11 10 14 12 19 20 15 21 15 22 16 23 24 25 26 27 28 18 29 30 31 32 33 1.3802 1.4918 1.4017 1.4955 1.2605 1.3961 1.3368 1.4504 1.4436 1.4298 1.4179 1.4284 1.4488 1.4861 1.3988 1.0932 1.0942 1.3986 1.0941 1.4293 1.0954 1.5255 1.1078 1.1014 1.0956 1.1057 1.1036 1.1035 1.5314 1.104 1.1016 1.1059 1.1037 1.1029 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 14 7 6 6 7 1 1 5 4 4 5 6 6 10 5 5 12 4 4 8 7 7 15 9 9 15 1 1 1 16 16 23 2 2 3 11 11 12 13 13 13 26 26 27 2 2 2 18 18 29 17 17 17 31 31 32 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 17 10 7 9 9 5 8 8 5 11 11 10 14 14 12 19 19 8 20 20 15 21 21 15 22 22 16 23 24 23 24 24 3 8 8 12 25 25 26 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 123.2761 116.3961 116.9556 118.4328 122.194 119.3686 113.3774 127.9633 118.6456 122.6383 118.1368 119.219 117.3729 124.9657 117.2145 120.2674 118.6502 121.0813 125.8153 116.787 117.3894 120.4698 117.3997 122.1305 120.4058 119.922 119.6722 106.2892 108.5115 108.2616 111.9602 112.9203 108.7292 122.2009 111.1891 126.5348 120.2666 120.0366 119.6967 109.4526 110.6122 111.4669 108.1171 108.5212 108.5849 110.7666 108.5824 103.3509 111.3203 112.1791 110.3147 109.6785 110.9747 110.8192 108.188 108.1354 108.9612 -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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 6 17 17 14 14 14 10 10 7 7 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 4 4 5 5 6 6 14 14 6 6 10 10 5 5 19 19 7 7 21 21 9 9 22 22 1 1 1 23 23 23 24 24 24 2 2 2 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 6 6 13 13 13 14 14 17 17 17 7 7 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 5 8 16 23 24 3 8 18 29 30 5 11 8 20 1 8 1 8 4 11 4 11 12 19 12 19 10 14 10 14 15 21 15 21 4 20 4 20 2 3 2 3 15 22 15 22 12 25 12 25 11 25 11 25 26 27 28 26 27 28 26 27 28 31 32 33 31 32 33 31 32 154.0678 -24.5569 -152.9129 -32.3357 85.5077 -4.653 172.3849 -84.638 37.8902 155.0345 -1.9276 178.9606 0.1406 -178.7804 -176.0405 2.724 3.1743 -178.0612 0.4972 179.5998 -178.7403 0.3623 -179.8329 0.549 -0.6252 179.7566 174.2651 -13.6446 -4.2965 167.7939 179.2388 -0.8011 0.0958 -179.9441 3.0291 -178.0556 -169.6856 9.2297 156.9825 -26.1372 -30.9158 145.9645 0.4297 -179.6633 -179.9615 -0.0545 -0.2984 179.8639 179.7434 -0.0942 0.0358 179.874 -179.8714 -0.0332 -177.796 -58.7717 62.1453 63.8787 -177.097 -56.18 -59.2409 59.7834 -179.2996 -175.4544 -55.9745 65.228 63.6253 -176.8948 -55.6923 -60.5391 58.9408 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:16,18,13,17,12,15,9,11,10,5,8,7,6,14,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:33OOO1N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s5;s4s8;s7;s9;s1;s2s3s8;s11s12;s13;s2;s17;s9;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.386641 0.000000 3.262638 2.252527 0.000000 4.172259 3.940356 4.794425 0.000000 2.291184 4.749488 4.531898 2.462518 0.000000 1.343612 3.630997 3.122856 2.844296 1.455172 0.000000 3.604718 4.833629 5.179019 1.401502 1.420058 2.468208 0.000000 2.486337 2.325678 2.428404 2.455536 2.462484 1.393650 2.817080 0.000000 2.677796 6.072929 5.565744 3.747540 1.422843 2.523674 2.451904 3.778160 0.000000 3.729332 2.638354 3.599711 1.319444 2.774712 2.426302 2.338698 1.449771 4.195880 0.000000 4.751458 6.202333 6.591708 2.432005 2.461453 3.779150 1.425648 4.242561 2.821590 3.630664 0.000000 4.054477 7.164636 6.853666 4.210838 2.427965 3.774127 2.809599 4.889956 1.377071 4.992583 2.432555 0.000000 1.475626 4.259686 2.652898 5.245183 3.711307 2.481600 4.929034 3.064310 4.132074 4.495427 6.163452 5.506717 0.000000 3.152241 1.380829 1.215420 3.717067 3.854612 2.555283 4.267220 1.461671 5.072282 2.467116 5.690245 6.270766 3.024487 0.000000 4.916341 7.216909 7.294449 3.689161 2.811836 4.266286 2.422730 5.074710 2.427502 4.760679 1.376626 1.420951 6.389289 6.529089 0.000000 2.326401 5.734746 4.077646 6.459638 4.544732 3.626669 5.903276 4.479513 4.507936 5.866980 6.967090 5.798972 1.512779 4.533139 6.914489 0.000000 5.499281 1.463838 2.688404 5.352189 6.150299 4.938094 6.282179 3.696069 7.435922 4.052403 7.650079 8.575821 5.044122 2.436371 8.666897 6.450091 0.000000 6.192582 2.436140 3.151686 5.786679 6.734131 5.582100 6.780295 4.319079 8.032217 4.536491 8.106762 9.132955 5.782158 3.110839 9.162828 7.208631 1.513980 0.000000 2.325085 6.352047 5.499651 4.624932 2.167699 2.738527 3.433596 4.121713 1.092766 4.845517 3.914268 2.157552 3.624975 5.221550 3.428784 3.685547 7.620917 8.250530 0.000000 4.653433 2.245918 3.777265 2.072438 3.879116 3.417781 3.334459 2.195400 5.300049 1.104454 4.503534 6.064212 5.203777 2.627175 5.727362 6.649012 3.493470 3.880151 5.936728 0.000000 5.717299 6.561644 7.229874 2.630448 3.439018 4.635288 2.168332 4.850219 3.912828 3.944891 1.091445 3.435368 7.083377 6.242409 2.162965 7.974211 7.979575 8.370313 5.005401 4.615932 0.000000 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3.119067 7.512045 1.793127 1.792169 0.000000 5.280777 2.123108 2.423286 6.105808 6.425635 5.075705 6.815128 4.036383 7.591541 4.769996 8.232912 8.854448 4.597484 2.588620 9.139005 5.903141 1.103992 2.189377 7.604315 4.432510 8.686877 9.755058 4.148067 4.003860 10.206307 5.861189 6.518032 6.588744 0.000000 6.232253 2.052073 3.740410 5.924618 6.861515 5.698798 6.910205 4.423444 8.171414 4.649213 8.252369 9.300455 5.736548 3.285857 9.337271 7.090666 1.101638 2.198303 8.387137 3.975345 8.505848 10.288231 5.046828 5.396592 10.346705 7.116167 7.830038 7.577211 1.810214 0.000000 7.206034 3.444901 4.138265 6.960927 7.876556 6.719768 7.933375 5.482569 9.155437 5.723190 9.250053 10.282456 6.837429 4.197854 10.325779 8.230158 2.169973 1.105893 9.338995 5.040878 9.483041 11.253735 6.505064 6.153433 11.323393 8.283669 8.706685 8.943643 2.550378 2.541842 0.000000 6.694621 2.727661 4.028071 5.518573 6.841694 5.902526 6.632454 4.550743 8.205216 4.398027 7.858066 9.189228 6.657392 3.621166 9.036197 8.157357 2.184788 1.103674 8.577172 3.568828 7.961336 10.218374 6.282526 6.171890 9.975514 8.423265 8.650237 8.723794 3.107284 2.550387 1.789706 0.000000 5.850782 2.798292 2.878854 5.752348 6.444479 5.340030 6.574745 4.211837 7.667634 4.563273 7.879906 8.779006 5.725140 3.034391 8.873817 7.165696 2.182242 1.102900 7.850723 4.105613 8.196241 9.722467 5.599570 5.020378 9.872866 7.402672 7.504629 7.896787 2.515929 3.111081 1.788485 1.795972 0.000000 0.6436884 0.2746156 0.2006131 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9591 NPrTT= 49251 LenC2= 8543 LenP2D= 27757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.57D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.532645389266 -821.525855674470 0.006789714796 -821.729696560333 -0.203840885863 -821.797507269251 -0.067810708918 -821.844039068186 -0.046531798935 -821.848067086089 -0.004028017903 -821.848517830186 -0.000450744097 -821.848645197976 -0.000127367790 -821.848661590957 -0.000016392981 -821.848564363178 0.000097227778 -821.848564395765 -0.000000032587 -821.848564681287 -0.000000285522 -821.848564789881 -0.000000108594 -821.848564802011 -0.000000012130 -821.848564802931 -0.000000000920 -821.848564803055 -0.000000000124 -821.848564803092 -0.000000000037 -821.848564803113 -0.000000000021 -821.848564803 18 8.187529230959e+02 -4.494006705614e+03 1.565268497147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.16538436e-01 8.94214754e-01 -8.14318720e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 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 -0.004052571 0.014663336 0.002955079 0.008753061 -0.013782404 -0.013156265 -0.031511953 0.044962080 0.038881836 0.015069700 -0.011777442 -0.000543898 -0.004304231 -0.000493155 -0.000343304 0.022905226 -0.009576171 0.003209392 -0.006811365 -0.012305946 -0.002339555 -0.000294539 -0.011915611 -0.002856786 -0.013565235 0.013062194 0.000388541 -0.007524766 -0.000270335 -0.000918139 -0.012394740 -0.010309634 -0.003334013 0.013120408 -0.003208539 0.000879635 0.006509859 0.008372904 0.008302407 0.014994976 -0.032821598 -0.025712128 0.016355577 0.004560718 0.002460153 -0.002607218 0.010508643 -0.001466639 -0.002347077 -0.001356067 -0.009883421 -0.004192565 -0.000816724 0.010190624 0.000534777 0.000093732 0.000089886 0.005451063 0.004816615 0.001842357 -0.001273774 -0.001681736 -0.000434062 0.003037443 0.003450689 0.000963133 -0.002617342 0.002599150 0.000110325 0.000120281 0.004589621 -0.007913125 0.002784398 -0.001987007 -0.000036493 -0.003965201 0.003096457 -0.000162257 0.000164238 -0.001613845 0.003901945 0.001138725 -0.000721069 -0.004261232 -0.002825583 -0.000615344 0.000273464 -0.006574117 0.002546788 0.002592511 -0.005931085 0.000053090 -0.001766381 0.001559409 -0.004556958 -0.002336462 0.000294222 0.002433568 0.000422873 0.044962080 0.010355774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.863894352341 -821.863954329826 -0.000059977485 -821.863952879191 0.000001450635 -821.863927930085 0.000024949106 -821.863927470686 0.000000459399 -821.863928163355 -0.000000692669 -821.863928219066 -0.000000055711 -821.863928230614 -0.000000011549 -821.863928231124 -0.000000000509 -821.863928231332 -0.000000000208 -821.863928231346 -0.000000000014 -821.863928231351 -0.000000000005 -821.863928231 12 8.179009755340e+02 -4.460433848080e+03 1.549017718326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808440 -18.806504 -18.762602 -13.996060 -10.035944 -9.997046 -9.959367 -9.958514 -9.946345 -9.941450 -9.934833 -9.928584 -9.916405 -9.914840 -9.913911 -9.909302 -9.897859 -9.896487 -1.008325 -0.984846 -0.930192 -0.867784 -0.777408 -0.751142 -0.716536 -0.694537 -0.686702 -0.677882 -0.617281 -0.590166 -0.582447 -0.567071 -0.533872 -0.516978 -0.491449 -0.484850 -0.474860 -0.440746 -0.435663 -0.426664 -0.415839 -0.413145 -0.397281 -0.392648 -0.387213 -0.381955 -0.376712 -0.364257 -0.357296 -0.351325 -0.346395 -0.341996 -0.330065 -0.324643 -0.315437 -0.306997 -0.305465 -0.297152 -0.284425 -0.257695 -0.244572 -0.236127 -0.232604 -0.206377 -0.204248 -0.093544 -0.069813 -0.028965 -0.016535 0.034756 0.044808 0.057705 0.082999 0.087408 0.100697 0.103164 0.113501 0.122022 0.127927 0.131597 0.139851 0.146582 0.149263 0.151880 0.161161 0.166317 0.171555 0.175413 0.184060 0.186224 0.188974 0.193236 0.200725 0.209559 0.219704 0.221885 0.231976 0.240242 0.244729 0.250136 0.257602 0.260440 0.264747 0.271253 0.274876 0.280493 0.284697 0.290763 0.305279 0.310780 0.320689 0.326401 0.328434 0.339663 0.344099 0.349363 0.353571 0.360861 0.366645 0.368672 0.378446 0.387669 0.394210 0.398085 0.409010 0.412591 0.419289 0.429001 0.443000 0.448649 0.453341 0.471896 0.480535 0.493198 0.505522 0.523668 0.530648 0.542997 0.555531 0.566220 0.604373 0.617324 0.626444 0.637104 0.664142 0.676026 0.691351 0.711961 0.724087 0.748698 0.767492 0.797866 0.820559 0.836736 0.846970 0.867437 0.877399 0.879664 0.898711 0.904964 0.924980 0.929280 0.938300 0.974763 0.978310 0.987478 0.997243 1.013167 1.025633 1.044737 1.072992 1.077150 1.081645 1.089265 1.103691 1.117049 1.133688 1.147137 1.168575 1.204707 1.209897 1.215162 1.259412 1.269036 1.278721 1.328285 1.342924 1.467330 1.509672 1.682759 1.742793 1.765249 22.263979 22.457867 22.486175 22.492559 22.530569 22.566956 22.594928 22.608354 22.616236 22.625758 22.671544 22.686614 22.740279 22.776075 31.561460 41.506109 41.544927 41.560504 29.115863 29.115778 29.116815 22.045576 15.956204 15.955466 15.959632 15.959210 15.953764 15.953826 15.952709 15.952273 15.955823 15.955423 15.954605 15.954165 15.956274 15.956831 2.466507 2.549229 2.810371 1.825516 1.577025 1.719296 1.574086 1.587206 1.633036 1.685662 1.661655 1.568989 1.648332 1.525427 1.543404 1.690325 1.489705 1.418222 1.506990 1.548562 1.129316 1.511063 1.376385 1.341681 1.834473 1.564247 1.313721 1.145084 1.478819 1.323018 1.376919 1.222014 1.393466 1.260485 1.368127 1.496960 1.418329 1.346236 1.185084 1.856783 2.040015 2.302889 1.797175 1.723794 1.823611 1.583567 1.937450 1.844623 1.650920 1.792802 1.754598 2.161320 2.109743 2.106228 1.225662 1.236445 1.140406 1.250285 1.200830 1.698590 1.637087 1.238635 1.210308 1.453893 1.184404 1.114773 1.164547 1.166975 1.233806 1.480344 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2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 1.13229 0.85940 0.94172 0.89926 1.19412 1.00844 1.23547 0.36336 0.20126 0.43228 1.13241 0.85928 0.94962 0.90692 1.00449 1.21534 1.19286 0.20603 0.41775 0.39449 1.13252 0.85917 0.97137 0.87228 1.26451 1.05493 1.06097 0.40644 0.32045 0.32466 1.15978 0.83024 0.88848 0.76987 0.93255 1.11731 0.86737 -0.10655 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0.75115 0.60377 0.65678 0.96465 0.95100 0.05378 0.13588 0.15109 1.17423 0.81440 0.72793 0.67479 0.91807 0.90038 0.89987 0.20466 0.17346 0.17636 0.51220 0.21897 0.51298 0.21121 0.51160 0.22476 0.51559 0.25381 0.51484 0.27687 0.50857 0.21626 0.51535 0.25243 0.50651 0.27897 0.50806 0.25941 0.50907 0.26447 0.51044 0.25781 0.51587 0.25979 0.50697 0.27429 0.50846 0.26277 0.50823 0.24158 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N 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 -0.267610 -0.279179 -0.267284 -0.017431 0.210522 0.239235 -0.036210 0.118890 -0.354947 -0.486522 -0.304512 -0.241638 -0.235827 0.169396 -0.220339 -0.687552 -0.256728 -0.664145 0.268834 0.275806 0.263634 0.230602 0.208285 0.275175 0.232224 0.214518 0.232534 0.226464 0.231752 0.224344 0.218746 0.228769 0.250192 0.00000 -4.14735725e-01 8.93182536e-01 -2.90710953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0542 2.2702 -0.7389 2.6098 -82.7130 -100.5185 -110.1169 3.6663 6.4016 -3.6224 15.0698 -2.7357 -12.3341 3.6663 6.4016 -3.6224 8.1328 30.9911 64.8597 -0.6143 -34.6480 9.2092 -1.2961 1.1994 21.5484 6.5544 -4049.7149 -1988.2744 -316.8946 55.7650 -1.4432 -21.3366 -99.7575 -130.3734 -92.5192 -1074.3607 -885.5609 -404.1183 -9.7197 -31.1456 15.2105 0 -821.8639282 3.802E-9 8.027E-5 11.2040147,-2.0339178,-9.1700969,2.7257893,4.7594054,-2.6931511 C01 [X(C14H15N1O3)] -0.4147357 0.8931825 -0.290711 @ -0.000029160 -0.000284235 -0.000154642 -0.000230236 -0.000069541 -0.000079512 -0.000024188 0.000046366 0.000030935 -0.000049746 -0.000050049 -0.000016836 0.000037010 -0.000055796 -0.000009957 -0.000023480 0.000409437 0.000170882 0.000060099 0.000075509 0.000012281 -0.000174172 -0.000160829 -0.000039012 -0.000020333 -0.000013768 -0.000009537 0.000046920 0.000036343 -0.000019752 -0.000023412 -0.000011171 -0.000012223 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AuxInfo=1/0/N:16,18,13,17,12,15,9,11,10,5,8,7,6,14,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:33OOO1N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s5;s4s8;s7;s9;s1;s2s3s8;s11s12;s13;s2;s17;s9;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000282840 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:16,18,13,17,12,15,9,11,10,5,8,7,6,14,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:33OOO1N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s5;s4s8;s7;s9;s1;s2s3s8;s11s12;s13;s2;s17;s9;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8299.inp" -scrdir="/scratch/" chk=000282840-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 000282840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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| 0.000423 0.000078 0.028816 0.008857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.791155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1271.6512215775 210 492 210 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:16,18,13,17,12,15,9,11,10,5,8,7,6,14,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:33OOO1N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s5;s4s8;s7;s9;s1;s2s3s8;s11s12;s13;s2;s17;s9;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.403589 0.000000 3.167739 2.331664 0.000000 4.260144 4.072225 4.824688 0.000000 2.365888 4.835435 4.471937 2.491431 0.000000 1.380223 3.704554 3.091874 2.888945 1.450429 0.000000 3.692888 4.935999 5.144999 1.396095 1.443649 2.486324 0.000000 2.514638 2.383076 2.455088 2.480435 2.467016 1.417944 2.818286 0.000000 2.761308 6.161078 5.490357 3.776416 1.429813 2.521496 2.480546 3.792843 0.000000 3.772065 2.743960 3.640412 1.336790 2.781070 2.449189 2.329820 1.448769 4.208823 0.000000 4.842163 6.316092 6.547349 2.422860 2.477437 3.791901 1.428404 4.246575 2.842151 3.628620 0.000000 4.159615 7.281416 6.793608 4.238584 2.452955 3.792869 2.843312 4.919088 1.398756 5.015713 2.452342 0.000000 1.491787 4.246596 2.855673 5.283781 3.743121 2.527822 4.959125 3.114465 4.175499 4.515500 6.186378 5.560654 0.000000 3.133300 1.401713 1.260479 3.769927 3.863207 2.575687 4.284969 1.486075 5.083692 2.505308 5.709636 6.301103 3.105972 0.000000 5.026645 7.348856 7.250088 3.708632 2.842844 4.292739 2.454063 5.103134 2.454200 4.783359 1.398584 1.429292 6.435030 6.566088 0.000000 2.414379 5.726343 4.292038 6.493078 4.600389 3.694642 5.942462 4.540704 4.589589 5.885033 6.995100 5.880260 1.525509 4.629263 6.971450 0.000000 5.495231 1.495504 2.753557 5.498588 6.230274 5.008119 6.387602 3.764739 7.512200 4.175878 7.767703 8.682782 5.062725 2.462768 8.796022 6.474843 0.000000 6.280078 2.491140 3.337878 5.862673 6.805279 5.694077 6.829607 4.426012 8.105589 4.627295 8.144223 9.206014 6.053374 3.221054 9.223987 7.507783 1.531403 0.000000 2.403453 6.430640 5.423082 4.661058 2.176804 2.739912 3.464604 4.145444 1.093246 4.865067 3.935337 2.174995 3.691623 5.235583 3.452839 3.817294 7.683245 8.339794 0.000000 4.673064 2.346730 3.845503 2.074329 3.875292 3.428734 3.316423 2.180570 5.302937 1.094241 4.494727 6.078218 5.206002 2.661198 5.742295 6.643335 3.636675 3.975388 5.945392 0.000000 5.802657 6.672086 7.190424 2.603319 3.454091 4.646866 2.162382 4.845914 3.935873 3.933495 1.094131 3.459017 7.095522 6.257193 2.186520 7.984831 8.100792 8.386756 5.028925 4.598548 0.000000 4.808308 8.273862 7.626649 5.333703 3.446410 4.682240 3.938649 5.902089 2.164478 6.090971 3.439152 1.095390 6.147956 7.233974 2.189256 6.225046 9.650903 10.190505 2.509587 7.161072 4.362601 0.000000 2.121812 3.683017 2.896096 5.055140 3.918669 2.674105 4.932607 2.904604 4.566803 4.195662 6.208147 5.901717 1.107817 2.824637 6.613304 2.195089 4.541011 5.726200 4.271447 4.764537 7.025719 6.580956 0.000000 2.113813 4.040331 2.180935 5.658094 4.328887 2.994382 5.477332 3.292437 4.862489 4.740011 6.768102 6.260665 1.101391 2.856788 7.095949 2.202029 4.600717 5.451212 4.394175 5.303096 7.638639 6.869537 1.795518 0.000000 6.093575 8.378111 8.333344 4.586977 3.938390 5.388339 3.447691 6.170918 3.440887 5.752857 2.165724 2.189695 7.499900 7.637359 1.095600 7.963681 9.829663 10.219153 4.353150 6.655557 2.528999 2.514318 7.679459 8.174183 0.000000 3.386248 6.029283 4.612144 7.340194 5.615051 4.596379 6.908584 5.239724 5.681922 6.609929 8.012203 6.971709 2.161727 5.066835 8.041367 1.105652 6.570051 7.678554 4.920907 7.257333 8.973417 7.309217 2.554643 2.535535 9.037330 0.000000 2.650275 6.382142 4.667832 6.898020 4.797324 4.029227 6.215370 5.022764 4.563638 6.373254 7.181160 5.805585 2.174957 5.155970 7.012337 1.103591 7.108274 7.985661 3.639357 7.192768 8.218688 6.022255 3.108605 2.555539 7.967334 1.788642 0.000000 2.691261 6.158119 5.037771 6.442047 4.474284 3.828432 5.780441 4.794496 4.302500 5.999458 6.701049 5.473271 2.185635 5.139903 6.575586 1.103495 7.056412 8.165752 3.550155 6.818661 7.694534 5.750475 2.535411 3.119067 7.512045 1.793126 1.792169 0.000000 5.280777 2.123107 2.423286 6.105808 6.425635 5.075705 6.815128 4.036382 7.591541 4.769995 8.232912 8.854447 4.597484 2.588620 9.139005 5.903141 1.103992 2.189377 7.604314 4.432510 8.686877 9.755057 4.148067 4.003860 10.206307 5.861188 6.518032 6.588744 0.000000 6.232254 2.052073 3.740411 5.924618 6.861515 5.698799 6.910206 4.423445 8.171414 4.649214 8.252369 9.300456 5.736548 3.285858 9.337271 7.090666 1.101639 2.198303 8.387137 3.975345 8.505847 10.288231 5.046829 5.396593 10.346705 7.116167 7.830039 7.577211 1.810215 0.000000 7.206035 3.444901 4.138265 6.960927 7.876556 6.719769 7.933376 5.482570 9.155437 5.723190 9.250053 10.282457 6.837430 4.197855 10.325780 8.230158 2.169973 1.105893 9.338995 5.040879 9.483041 11.253735 6.505064 6.153434 11.323394 8.283669 8.706685 8.943643 2.550378 2.541842 0.000000 6.694620 2.727660 4.028071 5.518572 6.841693 5.902526 6.632454 4.550742 8.205216 4.398027 7.858066 9.189227 6.657392 3.621166 9.036197 8.157357 2.184788 1.103674 8.577171 3.568828 7.961335 10.218373 6.282526 6.171890 9.975513 8.423264 8.650236 8.723793 3.107284 2.550387 1.789706 0.000000 5.850782 2.798292 2.878854 5.752348 6.444479 5.340031 6.574746 4.211837 7.667635 4.563273 7.879906 8.779007 5.725140 3.034391 8.873817 7.165696 2.182241 1.102900 7.850723 4.105613 8.196241 9.722467 5.599570 5.020379 9.872867 7.402671 7.504628 7.896787 2.515928 3.111081 1.788485 1.795972 0.000000 C14H15NO3 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 0 230.15469999999988 AuxInfo=1/0/N:16,18,13,17,12,15,9,11,10,5,8,7,6,14,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:33OOO1N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s5;s4s8;s7;s9;s1;s2s3s8;s11s12;s13;s2;s17;s9;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6436883 0.2746156 0.2006131 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= 9591 NPrTT= 49251 LenC2= 8543 LenP2D= 27757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.57D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.554447405244 -821.492615345654 0.061832059590 -821.717381677587 -0.224766331933 -821.797691736475 -0.080310058888 -821.857130187887 -0.059438451412 -821.862646086883 -0.005515898996 -821.863630854928 -0.000984768045 -821.863857152974 -0.000226298046 -821.863882828682 -0.000025675708 -821.863886087783 -0.000003259101 -821.863961266327 -0.000075178545 -821.863961383403 -0.000000117076 -821.863961501569 -0.000000118166 -821.863961604987 -0.000000103418 -821.863961618379 -0.000000013392 -821.863961619377 -0.000000000998 -821.863961619418 -0.000000000041 -821.863961619423 -0.000000000005 -821.863961619 18 8.179008396795e+02 -4.460433640225e+03 1.549017617349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 6.23D+02 1.40D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 2.02D+02 2.33D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 9.94D-01 1.15D-01. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 6.28D-04 2.18D-03. 73 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 7.52D-08 2.40D-05. 11 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 7.16D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.59D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.798 -4.308 184.727 7.554 11.743 91.901 482.620 -6.712 381.230 19.136 58.294 161.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2074.300S 2018-03-26T11:17:53.000+02:00 -18.80845 -18.80651 -18.76260 -13.99606 -10.03595 -9.99704 -9.95937 -9.95852 -9.94635 -9.94146 -9.93483 -9.92859 -9.91641 -9.91484 -9.91391 -9.90930 -9.89786 -9.89649 -1.00833 -0.98485 -0.93019 -0.86779 -0.77741 -0.75114 -0.71654 -0.69454 -0.68670 -0.67788 -0.61728 -0.59017 -0.58245 -0.56707 -0.53387 -0.51698 -0.49145 -0.48485 -0.47486 -0.44075 -0.43566 -0.42667 -0.41584 -0.41315 -0.39728 -0.39265 -0.38721 -0.38196 -0.37671 -0.36426 -0.35730 -0.35133 -0.34640 -0.34200 -0.33007 -0.32464 -0.31544 -0.30700 -0.30547 -0.29715 -0.28443 -0.25770 -0.24457 -0.23613 -0.23260 -0.20637 -0.20425 -0.09354 -0.06981 -0.02897 -0.01653 0.03476 0.04481 0.05770 0.08300 0.08740 0.10069 0.10316 0.11350 0.12202 0.12793 0.13160 0.13986 0.14658 0.14927 0.15188 0.16116 0.16632 0.17155 0.17541 0.18406 0.18622 0.18897 0.19323 0.20072 0.20956 0.21971 0.22189 0.23199 0.24027 0.24474 0.25016 0.25759 0.26044 0.26474 0.27126 0.27488 0.28049 0.28471 0.29076 0.30526 0.31077 0.32069 0.32639 0.32844 0.33967 0.34410 0.34934 0.35359 0.36086 0.36665 0.36863 0.37846 0.38769 0.39422 0.39809 0.40899 0.41262 0.41928 0.42899 0.44299 0.44865 0.45334 0.47191 0.48054 0.49323 0.50551 0.52366 0.53063 0.54297 0.55553 0.56621 0.60434 0.61730 0.62643 0.63710 0.66415 0.67603 0.69136 0.71196 0.72404 0.74871 0.76749 0.79787 0.82053 0.83674 0.84699 0.86744 0.87741 0.87966 0.89872 0.90497 0.92496 0.92929 0.93830 0.97476 0.97832 0.98748 0.99725 1.01317 1.02564 1.04476 1.07300 1.07715 1.08165 1.08927 1.10376 1.11707 1.13367 1.14713 1.16860 1.20475 1.20991 1.21519 1.25942 1.26905 1.27874 1.32833 1.34295 1.46732 1.50966 1.68277 1.74277 1.76524 22.26398 22.45787 22.48617 22.49256 22.53057 22.56696 22.59493 22.60835 22.61624 22.62576 22.67154 22.68661 22.74028 22.77607 31.56146 41.50611 41.54492 41.56050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N 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 -0.267632 -0.279113 -0.267240 -0.017393 0.210489 0.239356 -0.036275 0.118890 -0.354812 -0.486461 -0.304514 -0.241601 -0.235830 0.169179 -0.220385 -0.687562 -0.256779 -0.664106 0.268776 0.275777 0.263607 0.230580 0.208298 0.275156 0.232243 0.214521 0.232537 0.226466 0.231766 0.224352 0.218744 0.228765 0.250202 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 O O N C C C C C C C C C C C C C C -0.267632 -0.279113 -0.267240 -0.017393 0.210489 0.239356 -0.036275 0.118890 -0.086035 -0.210685 -0.040907 -0.011021 0.247624 0.169179 0.011858 -0.014037 0.199339 0.033604 0.00000 -4.19882040e-01 8.66252263e-01 -3.57621755e-01 2.66798063e+02 -4.30810073e+00 1.84726815e+02 7.55410607e+00 1.17426450e+01 9.19007541e+01 -4.0343 -0.0007 -0.0005 0.0000 4.2687 7.5531 36.2460 46.8811 55.2762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2184 46.8733 55.2710 64.9660 93.7121 117.9190 119.5537 152.7388 168.4437 218.4531 220.6490 242.0425 260.1989 265.7815 304.2332 315.8581 330.8093 395.3953 426.6637 434.4315 483.6029 505.8494 527.3928 580.9590 595.3909 616.5222 658.8629 710.1985 728.7712 741.0041 781.0799 793.5110 797.6268 809.7639 815.5687 821.4780 882.0540 891.0294 918.5043 944.1774 976.9171 1000.3186 1005.5519 1014.8883 1023.6221 1071.0290 1095.1827 1108.9228 1116.4079 1136.1072 1152.9035 1161.6174 1188.4387 1208.9816 1235.6907 1257.1666 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