Gaussian 09 GINC-KIMIK2019 CBGUSER 000184261 EM64L-G09RevD.01 14-Oct-2017 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 281.6103999999998 0 1 AuxInfo=1/0/N:20,10,16,18,19,15,14,13,8,17,9,12,11,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:34ClOOO1NN2N2CC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;;s2;s5;s8;s2s6s7;s3s4s8;s5s7;s9;s9;s3;s1s14;s15;s17s18;s16;s8;s10;s10;s10;s13;s14;s15;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4623.inp" -scrdir="/scratch/" chk=000184261.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 000184261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 13 14 14 15 15 16 16 16 17 18 18 19 20 20 20 17 8 11 12 16 12 6 9 13 11 11 13 10 12 21 14 15 22 23 24 25 17 26 18 27 20 28 29 19 19 30 31 32 33 34 1.7225 1.4696 1.3519 1.3754 1.464 1.2021 1.3831 1.4366 1.4157 1.3681 1.4168 1.3487 1.5147 1.5349 1.1158 1.4065 1.4074 1.0995 1.0996 1.1016 1.0812 1.3941 1.0966 1.3977 1.0877 1.5139 1.1047 1.1054 1.3982 1.3974 1.0915 1.0899 1.0965 1.0971 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 12 6 6 9 5 11 2 2 2 10 10 12 5 5 14 8 8 8 22 22 23 2 2 6 3 3 4 5 5 7 9 9 17 9 9 18 3 3 3 20 20 28 1 1 14 15 15 19 17 17 18 16 16 16 32 32 33 2 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 16 9 13 13 11 13 10 12 21 12 21 21 14 15 15 22 23 24 23 24 24 6 7 7 4 8 8 7 25 25 17 26 26 18 27 27 20 28 29 28 29 29 14 19 19 19 30 30 18 31 31 32 33 34 33 34 34 115.9539 118.113 121.1713 109.8213 129.0023 103.4745 104.1547 102.1963 109.1784 109.4706 111.34 113.779 110.4991 119.9156 119.0908 120.9936 111.097 111.1689 111.5534 108.1747 108.1336 106.5212 120.9963 125.6139 113.3834 123.1236 106.5709 130.305 109.1643 124.5881 126.247 117.9182 120.8749 121.2068 119.2243 121.3137 119.4612 109.9861 108.3454 100.6436 112.7337 113.4198 110.9444 118.7328 118.8751 122.3921 120.885 119.4604 119.6545 118.5862 120.6037 120.8101 111.4423 111.7089 111.1493 107.7673 107.338 107.2108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 11 8 8 16 16 12 12 12 9 13 6 6 13 13 6 6 9 9 5 5 13 13 11 11 2 2 2 12 12 12 21 21 21 2 2 10 10 21 21 5 5 15 15 5 5 14 14 9 9 26 26 9 9 27 27 3 3 3 28 28 28 29 29 29 1 1 14 14 15 15 30 30 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 11 11 12 12 16 16 16 6 6 9 9 9 9 13 13 13 13 11 11 11 11 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 10 12 21 6 7 4 8 20 28 29 11 11 14 15 14 15 7 25 7 25 2 7 2 6 5 25 22 23 24 22 23 24 22 23 24 3 4 3 4 3 4 17 26 17 26 18 27 18 27 1 19 1 19 19 30 19 30 32 33 34 32 33 34 32 33 34 18 31 18 31 17 31 17 31 169.035 -72.9723 48.1072 176.544 -4.4391 -0.0278 179.726 -76.8921 46.7382 163.1945 179.4346 0.1844 -8.9036 171.1866 170.1887 -9.7211 -0.399 179.3481 -179.5735 0.1736 179.211 0.0818 -179.4023 -0.3205 0.4175 -179.3243 173.2531 -66.2215 52.5184 56.8118 177.3373 -63.9228 -68.8495 51.676 170.4159 169.8228 -10.4476 -78.0893 101.6402 49.3716 -130.8988 -179.772 0.3522 0.136 -179.7398 179.623 -0.6987 -0.2858 179.3925 -179.9813 0.0952 -0.1059 179.9706 0.2082 -179.9012 -179.4762 0.4144 -172.1575 -51.5447 68.1578 66.8107 -172.5765 -52.8741 -60.336 60.2768 179.9792 179.9061 -0.0422 -0.1705 179.8812 0.0145 179.9626 -179.8759 0.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9409 LenP2D= 29635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00165 0.00383 0.00575 0.00803 0.01107 0.01400 0.01767 0.01789 0.01968 0.01986 0.02019 0.02047 0.02085 0.02105 0.02118 0.02121 0.02129 0.02144 0.02439 0.04193 0.04766 0.05074 0.05123 0.05377 0.05618 0.05643 0.05804 0.05828 0.05888 0.05924 0.08160 0.11706 0.13788 0.15156 0.15560 0.15983 0.16000 0.16001 0.16002 0.16005 0.16017 0.16028 0.16066 0.16192 0.17561 0.19127 0.19819 0.21754 0.22024 0.23514 0.23752 0.24615 0.24813 0.24998 0.25028 0.25071 0.25445 0.25937 0.26825 0.27308 0.29804 0.31007 0.31337 0.32178 0.33102 0.33176 0.33378 0.33529 0.33689 0.33763 0.33992 0.34065 0.34140 0.34636 0.34831 0.35046 0.35410 0.35780 0.36229 0.38037 0.39244 0.40351 0.41420 0.41670 0.42919 0.44985 0.45644 0.46061 0.46636 0.48623 0.49978 0.52351 0.55249 0.59744 0.96971 RFO step: Lambda=-2.21427613D-08. 1 2 3 0.00206437 0.00000146 0.00000000 0.00000091 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.44218 2.79566 2.58893 2.63264 2.83133 2.35609 2.67006 2.69969 2.61491 2.56526 2.63875 2.54916 2.89676 2.90962 2.08837 2.67543 2.67738 2.08298 2.08341 2.08448 2.05057 2.65373 2.06298 2.66394 2.06721 2.89240 2.08639 2.08146 2.66184 2.67156 2.06869 2.06555 2.08975 2.08573 2.08405 2.02129 2.03263 2.09127 1.91680 2.27510 1.76695 1.79568 1.84843 1.91930 1.91138 1.95635 1.94736 1.88101 2.06990 2.10503 2.10825 1.91539 1.91371 1.92901 1.90534 1.90679 1.89330 2.10019 2.16269 2.02000 2.17478 1.89359 2.21475 1.92534 2.17569 2.18215 2.06100 2.08771 2.13448 2.08257 2.11553 2.08508 1.93188 1.89000 1.80551 1.94568 1.95981 1.92503 2.06698 2.07386 2.14234 2.11329 2.08666 2.08323 2.05892 2.10819 2.11607 1.91370 1.93656 1.93454 1.88778 1.88704 1.90294 2.93989 -1.22610 0.83778 3.06119 -0.10821 -0.01225 3.11783 -1.49398 0.64374 2.68653 3.13881 0.00075 -0.01402 3.12669 3.12320 -0.01927 -0.00326 3.13345 -3.14083 -0.00412 3.11796 0.00199 -3.11886 -0.00392 0.00413 -3.13256 -3.14069 -1.04797 1.03837 1.04938 -3.14109 -1.05475 -1.06215 1.03057 3.11690 3.01083 -0.14262 -1.22111 1.90863 0.92830 -2.22515 3.14076 -0.00227 0.00005 3.14021 -3.14138 0.00000 -0.00069 3.14069 -3.14148 0.00041 0.00159 -3.13971 0.00090 -3.14110 -3.14049 0.00070 -3.05872 -0.97452 1.14244 1.11955 -3.07944 -0.96248 -1.05066 1.03354 -3.13268 -3.14150 -0.00010 -0.00021 3.14120 -0.00046 3.14132 3.14154 0.00013 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00010 -0.00002 -0.00011 -0.00001 -0.00010 0.00011 -0.00001 -0.00002 0.00006 -0.00003 0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00008 -0.00004 0.00001 0.00003 -0.00005 0.00001 -0.00003 0.00003 0.00006 -0.00014 -0.00004 0.00012 0.00004 -0.00005 0.00001 0.00005 -0.00001 0.00003 0.00001 -0.00002 -0.00005 -0.00004 0.00002 0.00003 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00007 0.00006 0.00002 0.00003 -0.00005 0.00001 -0.00008 -0.00003 -0.00005 0.00002 0.00006 0.00007 -0.00003 -0.00006 0.00009 -0.00003 -0.00002 0.00004 -0.00004 0.00001 0.00003 0.00012 0.00001 -0.00002 0.00000 -0.00006 -0.00006 -0.00002 -0.00019 0.00002 0.00078 0.00083 0.00011 0.00001 -0.00007 -0.00010 -0.00007 -0.00006 -0.00001 -0.00066 -0.00067 -0.00073 -0.00074 0.00001 -0.00007 0.00008 -0.00001 0.00006 0.00000 -0.00005 0.00001 -0.00001 0.00007 0.00044 0.00047 0.00041 0.00050 0.00053 0.00048 0.00047 0.00050 0.00044 -0.00060 -0.00070 -0.00070 -0.00081 -0.00076 -0.00087 0.00002 0.00004 0.00003 0.00005 -0.00005 -0.00010 -0.00006 -0.00011 0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00001 0.00010 0.00006 -0.00006 0.00003 -0.00005 0.00001 0.00010 0.00002 -0.00014 -0.00005 -0.00013 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00010 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00004 0.00000 -0.00010 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00005 -0.00002 0.00004 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00008 -0.00001 -0.00002 -0.00006 0.00004 0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00013 0.00005 0.00007 0.00035 0.00101 -0.00002 -0.00026 0.00004 0.00004 0.00002 0.00001 -0.00004 0.00086 0.00089 0.00093 0.00096 0.00004 0.00011 -0.00002 0.00005 0.00064 0.00003 -0.00064 -0.00001 -0.00002 -0.00009 0.00058 0.00054 0.00057 0.00056 0.00052 0.00055 0.00061 0.00058 0.00061 -0.00112 -0.00136 -0.00112 -0.00136 -0.00114 -0.00138 -0.00002 -0.00004 -0.00005 -0.00007 0.00006 0.00014 0.00009 0.00017 0.00001 -0.00001 0.00003 0.00000 -0.00006 0.00000 -0.00014 -0.00008 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00009 0.00011 0.00009 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00002 -0.00006 -0.00004 0.00001 -0.00009 -0.00007 -0.00009 0.00003 -0.00009 0.00011 0.00001 -0.00005 0.00006 -0.00005 0.00002 0.00005 0.00008 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00008 -0.00004 -0.00002 0.00006 -0.00002 0.00003 -0.00001 0.00007 0.00006 -0.00023 -0.00001 0.00011 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00007 0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00008 -0.00006 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00001 -0.00006 -0.00001 0.00003 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00013 0.00000 -0.00001 0.00001 -0.00007 -0.00007 0.00011 -0.00013 0.00009 0.00113 0.00184 0.00009 -0.00025 -0.00003 -0.00006 -0.00005 -0.00005 -0.00005 0.00021 0.00022 0.00021 0.00022 0.00006 0.00004 0.00006 0.00004 0.00070 0.00003 -0.00069 0.00000 -0.00003 -0.00002 0.00102 0.00101 0.00098 0.00106 0.00106 0.00103 0.00109 0.00108 0.00105 -0.00171 -0.00206 -0.00182 -0.00217 -0.00190 -0.00225 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00004 0.00003 0.00006 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00006 0.00005 -0.00005 -0.00001 0.00009 0.00000 -0.00004 0.00006 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 3.44219 2.79557 2.58886 2.63256 2.83136 2.35601 2.67017 2.69969 2.61487 2.56531 2.63870 2.54918 2.89681 2.90970 2.08833 2.67543 2.67739 2.08298 2.08343 2.08449 2.05057 2.65375 2.06297 2.66394 2.06721 2.89237 2.08639 2.08145 2.66184 2.67157 2.06869 2.06554 2.08974 2.08574 2.08408 2.02131 2.03271 2.09123 1.91679 2.27516 1.76693 1.79571 1.84842 1.91938 1.91144 1.95612 1.94735 1.88113 2.06992 2.10503 2.10824 1.91539 1.91367 1.92908 1.90536 1.90679 1.89327 2.10019 2.16272 2.01999 2.17487 1.89353 2.21471 1.92535 2.17572 2.18210 2.06098 2.08775 2.13445 2.08260 2.11550 2.08508 1.93182 1.88999 1.80553 1.94569 1.95985 1.92503 2.06698 2.07384 2.14236 2.11327 2.08665 2.08326 2.05892 2.10817 2.11610 1.91383 1.93655 1.93453 1.88779 1.88697 1.90288 2.94000 -1.22624 0.83787 3.06232 -0.10637 -0.01216 3.11758 -1.49401 0.64369 2.68648 3.13875 0.00069 -0.01382 3.12691 3.12341 -0.01904 -0.00320 3.13350 -3.14077 -0.00407 3.11865 0.00202 -3.11955 -0.00392 0.00410 -3.13258 -3.13967 -1.04696 1.03935 1.05044 -3.14003 -1.05372 -1.06107 1.03165 3.11795 3.00912 -0.14468 -1.22293 1.90647 0.92640 -2.22740 3.14076 -0.00226 0.00003 3.14019 -3.14138 0.00004 -0.00066 3.14075 -3.14146 0.00041 0.00160 -3.13971 0.00089 -3.14109 -3.14053 0.00068 -3.05878 -0.97448 1.14239 1.11954 -3.07935 -0.96248 -1.05070 1.03360 -3.13272 -3.14151 -0.00011 -0.00020 3.14120 -0.00046 3.14133 3.14152 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.009333 0.002064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.010983e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 13 14 14 15 15 16 16 16 17 18 18 19 20 20 20 17 8 11 12 16 12 6 9 13 11 11 13 10 12 21 14 15 22 23 24 25 17 26 18 27 20 28 29 19 19 30 31 32 33 34 1.8215 1.4794 1.37 1.3931 1.4983 1.2468 1.4129 1.4286 1.3838 1.3575 1.3964 1.349 1.5329 1.5397 1.1051 1.4158 1.4168 1.1023 1.1025 1.1031 1.0851 1.4043 1.0917 1.4097 1.0939 1.5306 1.1041 1.1015 1.4086 1.4137 1.0947 1.093 1.1058 1.1037 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 12 6 6 9 5 11 2 2 2 10 10 12 5 5 14 8 8 8 22 22 23 2 2 6 3 3 4 5 5 7 9 9 17 9 9 18 3 3 3 20 20 28 1 1 14 15 15 19 17 17 18 16 16 16 32 32 33 2 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 16 9 13 13 11 13 10 12 21 12 21 21 14 15 15 22 23 24 23 24 24 6 7 7 4 8 8 7 25 25 17 26 26 18 27 27 20 28 29 28 29 29 14 19 19 19 30 30 18 31 31 32 33 34 33 34 34 115.8112 116.461 119.821 109.8248 130.3538 101.2385 102.885 105.9073 109.9679 109.514 112.0907 111.5754 107.7741 118.5967 120.6094 120.7939 109.7438 109.6473 110.524 109.168 109.251 108.4784 120.3321 123.9129 115.7374 124.6059 108.4948 126.8956 110.3136 124.6579 125.0278 118.0863 119.6168 122.2968 119.3226 121.2112 119.4662 110.6887 108.2892 103.448 111.4794 112.2889 110.2962 118.4294 118.8236 122.7471 121.0827 119.5571 119.3602 117.9674 120.7905 121.242 109.6469 110.9564 110.841 108.1618 108.1194 109.0307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 11 11 11 8 8 16 16 12 12 12 9 13 6 6 13 13 6 6 9 9 5 5 13 13 11 11 2 2 2 12 12 12 21 21 21 2 2 10 10 21 21 5 5 15 15 5 5 14 14 9 9 26 26 9 9 27 27 3 3 3 28 28 28 29 29 29 1 1 14 14 15 15 30 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 8 8 8 11 11 12 12 16 16 16 6 6 9 9 9 9 13 13 13 13 11 11 11 11 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 10 12 21 6 7 4 8 20 28 29 11 11 14 15 14 15 7 25 7 25 2 7 2 6 5 25 22 23 24 22 23 24 22 23 24 3 4 3 4 3 4 17 26 17 26 18 27 18 27 1 19 1 19 19 30 19 30 32 33 34 32 33 34 32 33 34 18 31 18 31 17 31 17 168.4435 -70.2504 48.0012 175.3935 -6.2001 -0.7019 178.6382 -85.5989 36.8839 153.9268 179.8403 0.0429 -0.8035 179.146 178.9465 -1.104 -0.1868 179.5336 -179.9563 -0.2358 178.6458 0.1139 -178.6975 -0.2243 0.2367 -179.4825 -179.9482 -60.0441 59.4941 60.1249 -179.9709 -60.4328 -60.8568 59.0473 178.5855 172.5078 -8.1713 -69.9642 109.3567 53.1876 -127.4915 179.9524 -0.1298 0.0029 179.9207 -179.9881 0.0 -0.0396 179.9485 -179.9937 0.0235 0.0908 -179.892 0.0516 -179.9716 -179.9367 0.0401 -175.252 -55.8361 65.4569 64.1453 -176.4389 -55.1458 -60.1985 59.2174 -179.4896 -179.9949 -0.0055 -0.0121 179.9773 -0.0261 179.9845 179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.6103999999998 AuxInfo=1/0/N:20,10,16,18,19,15,14,13,8,17,9,12,11,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:34ClOOO1NN2N2CC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;;s2;s5;s8;s2s6s7;s3s4s8;s5s7;s9;s9;s3;s1s14;s15;s17s18;s16;s8;s10;s10;s10;s13;s14;s15;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.519176 0.000000 10.628251 3.615895 0.000000 8.847970 2.842177 2.267918 0.000000 5.146806 3.459067 5.993162 4.773670 0.000000 5.340548 2.367367 5.459936 4.147781 1.383116 0.000000 7.346254 2.462843 3.966177 3.400560 2.253160 2.327590 0.000000 8.936307 1.469647 2.334918 2.487552 4.523862 3.674710 2.826820 0.000000 3.984730 4.769601 7.392335 6.023304 1.436646 2.456409 3.653198 5.927736 0.000000 9.696220 2.322640 3.017101 3.399013 5.740739 4.681187 4.274956 1.514674 7.080146 0.000000 6.703830 1.351897 4.160148 3.186956 2.160246 1.368137 1.416786 2.393018 3.540124 3.587965 0.000000 9.328525 2.449076 1.375378 1.202053 4.909973 4.240256 3.147548 1.534927 6.282278 2.518396 3.021462 0.000000 6.488505 3.494699 5.222143 4.392207 1.415660 2.290194 1.348721 4.129848 2.574491 5.535577 2.181947 4.373733 0.000000 2.686849 5.196315 8.154617 6.562462 2.461198 2.860284 4.680659 6.527906 1.406457 7.487321 4.183884 6.923422 3.809787 0.000000 4.506497 5.906264 8.173501 6.962277 2.451687 3.719809 4.323718 6.912919 1.407384 8.170695 4.594924 7.195603 3.021087 2.448966 0.000000 11.434108 4.869007 1.463976 2.736910 6.889631 6.486884 4.942360 3.727724 8.219246 4.352075 5.274224 2.435668 6.052553 9.001157 8.910692 0.000000 1.722495 6.588064 9.509875 7.875226 3.720231 4.251360 5.970451 7.920298 2.399504 8.872245 5.566769 8.287116 4.967143 1.394076 2.784017 10.306752 0.000000 3.985515 7.160501 9.533415 8.212884 3.728433 4.872289 5.711033 8.243430 2.419749 9.453745 5.886848 8.519656 4.415641 2.814081 1.397723 10.236205 2.403618 0.000000 2.692202 7.468824 10.150206 8.631330 4.238870 5.102682 6.426892 8.701388 2.802308 9.781220 6.309445 9.018203 5.238666 2.446790 2.431362 10.887174 1.398191 1.397393 0.000000 11.973005 5.457828 2.439255 3.147714 7.803058 7.216464 6.040489 4.396078 9.097888 4.613277 6.087074 3.102756 7.159677 9.706201 9.919486 1.513852 11.012179 11.203501 11.718155 0.000000 9.272017 2.120862 2.531533 3.239546 4.544415 3.940409 2.583435 1.115797 5.968752 2.214080 2.607121 2.191012 3.902976 6.748748 6.790075 3.947755 8.116025 8.158892 8.759971 4.893418 0.000000 10.759771 3.312869 2.742895 3.736556 6.650078 5.675264 4.963914 2.168446 8.028331 1.099535 4.494050 2.754402 6.284559 8.507897 9.057137 3.963296 9.898731 10.373801 10.767712 4.118252 2.628745 0.000000 9.677883 2.620204 3.953215 4.373860 5.887221 4.800794 4.586417 2.169398 7.171697 1.099605 3.829658 3.482357 5.774340 7.535371 8.262638 5.346985 8.892590 9.513931 9.810012 5.676994 2.524475 1.781110 0.000000 9.432304 2.508854 3.545849 3.358760 5.932414 4.739831 4.763479 2.175743 7.186058 1.101643 3.845480 2.818898 5.933903 7.409038 8.382494 4.699254 8.771192 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177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97437 1.00991 1.08825 0.92565 1.79975 1.78954 1.79967 0.22712 0.22784 0.22766 0.89032 0.76156 0.88340 0.86925 0.65793 0.90121 1.13231 0.85934 0.94899 0.88683 0.98194 1.16629 1.30124 0.14580 0.34002 0.43865 1.13233 0.85934 0.94679 0.88234 1.10085 1.15093 1.19290 0.26740 0.34481 0.38430 1.13245 0.85919 0.97582 0.83179 1.19609 1.11970 1.09591 0.38413 0.38468 0.20321 1.15930 0.83087 0.84003 0.72863 0.99281 0.94163 1.11373 0.14273 0.08684 0.39569 1.15996 0.83006 0.90001 0.84258 0.90074 0.98519 0.96362 0.03765 0.15580 0.29312 1.15982 0.83027 0.88751 0.77075 1.05506 0.94304 0.90787 0.20329 0.06225 0.32616 1.17443 0.81394 0.74826 0.59966 0.71313 0.92254 0.92108 0.01879 0.06648 0.11452 1.17437 0.81411 0.77079 0.26925 0.79882 0.95316 0.83309 -0.06947 -0.19374 0.14249 1.17418 0.81426 0.72564 0.70205 0.91970 0.87501 0.94024 0.19268 0.14602 0.23698 1.17433 0.81427 0.78928 0.23752 0.84697 0.83437 0.86057 -0.00359 0.16230 0.19687 1.17455 0.81393 0.80827 0.21345 0.79247 0.77864 0.90650 0.08249 0.13050 0.05221 1.17438 0.81431 0.78085 0.42388 0.83099 0.91839 0.82619 0.10391 0.11120 0.20345 1.17430 0.81404 0.74838 0.54588 0.91029 0.93328 0.80010 0.03721 0.19451 0.18937 1.17430 0.81413 0.74953 0.52494 0.91881 0.91186 0.81815 0.08474 0.13222 0.23578 1.17442 0.81421 0.75321 0.59067 0.88174 0.86128 0.84476 0.11639 0.11290 0.10945 1.17438 0.81394 0.75469 0.61159 0.93074 0.84230 0.82563 -0.02056 -0.04010 0.20899 1.17439 0.81411 0.75664 0.51977 0.91676 0.92582 0.77721 0.01860 0.09921 0.19668 1.17434 0.81409 0.75293 0.51479 0.93912 0.89158 0.80297 0.16534 -0.01747 0.20630 1.17419 0.81440 0.72778 0.67043 0.91356 0.90633 0.91677 0.18459 0.18394 0.19253 0.50308 0.22873 0.50833 0.25901 0.50949 0.24666 0.50703 0.24779 0.51238 0.22215 0.50189 0.18610 0.51828 0.24790 0.51133 0.25884 0.51503 0.26331 0.51621 0.24721 0.51313 0.22626 0.51059 0.26509 0.51091 0.26222 0.50855 0.23175 1.0923 3.6415 1.2464 4.0009 -95.3515 -117.5945 -126.2455 -10.3231 -0.9881 -2.1052 17.7123 -4.5307 -13.1817 -10.3231 -0.9881 -2.1052 141.1850 52.1360 15.8727 22.0504 75.1371 -11.2845 33.8487 5.1951 4.7687 -16.9186 -10188.2236 -1193.3771 -785.9147 -458.0807 -469.8354 -349.9888 -19.3113 -355.0146 -49.5268 -1974.0776 -2059.5207 -341.2999 -95.1143 -144.2168 -106.0824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.6103999999998 AuxInfo=1/0/N:20,10,16,18,19,15,14,13,8,17,9,12,11,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:34ClOOO1NN2N2CC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;;s2;s5;s8;s2s6s7;s3s4s8;s5s7;s9;s9;s3;s1s14;s15;s17s18;s16;s8;s10;s10;s10;s13;s14;s15;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.499872 0.000000 10.729018 3.675055 0.000000 8.857160 2.825978 2.338426 0.000000 5.221826 3.464041 6.021740 4.650781 0.000000 5.339596 2.366015 5.507393 4.052900 1.412933 0.000000 7.392213 2.441600 3.997415 3.290779 2.242872 2.332130 0.000000 8.936763 1.479400 2.381679 2.496034 4.521856 3.680425 2.801796 0.000000 4.093861 4.761808 7.411539 5.889220 1.428614 2.458643 3.640379 5.916407 0.000000 9.760962 2.404478 3.003511 3.486694 5.809951 4.765074 4.280344 1.532899 7.146818 0.000000 6.696796 1.370003 4.224278 3.115936 2.141668 1.357475 1.396364 2.414640 3.508801 3.672495 0.000000 9.390454 2.472863 1.393135 1.246791 4.883555 4.236738 3.102916 1.539705 6.249041 2.548666 3.029522 0.000000 6.558096 3.474248 5.245572 4.260233 1.383752 2.288517 1.348955 4.107387 2.552596 5.553970 2.146996 4.326657 0.000000 2.779486 5.148069 8.182974 6.476966 2.445725 2.809011 4.647255 6.488254 1.415779 7.527752 4.120242 6.909285 3.780464 0.000000 4.623865 5.935627 8.197672 6.795412 2.471746 3.757195 4.358685 6.937113 1.416807 8.267610 4.602720 7.157865 3.050553 2.462845 0.000000 11.538281 4.925699 1.498277 2.786749 6.892582 6.512002 4.974754 3.787554 8.207169 4.372338 5.324395 2.458824 6.066122 9.018332 8.880943 0.000000 1.821524 6.548904 9.547952 7.788191 3.719932 4.213174 5.959361 7.892028 2.418373 8.921822 5.517205 8.279407 4.963693 1.404292 2.802343 10.328683 0.000000 4.097822 7.184186 9.569858 8.060048 3.752305 4.897926 5.753559 8.268605 2.439427 9.552763 5.891721 8.494162 4.457399 2.832010 1.409694 10.220166 2.418782 0.000000 2.788557 7.469272 10.200212 8.520255 4.262044 5.104370 6.456078 8.709883 2.833520 9.865528 6.296530 9.012897 5.272519 2.469036 2.458385 10.902277 1.408584 1.413728 0.000000 12.185612 5.585847 2.491568 3.357106 7.899129 7.327586 6.139533 4.505817 9.183950 4.674553 6.216636 3.225858 7.250673 9.832551 9.975168 1.530591 11.140988 11.273347 11.829158 0.000000 9.257160 2.121826 2.562125 3.205098 4.531727 3.946021 2.549295 1.105115 5.948479 2.194752 2.620156 2.151933 3.872351 6.689464 6.823297 4.003778 8.074584 8.194199 8.768406 4.979187 0.000000 10.821485 3.375230 2.704328 3.874556 6.664480 5.726619 4.904715 2.169415 8.043965 1.102268 4.537370 2.794453 6.235353 8.520692 9.088421 3.995475 9.921849 10.414066 10.810775 4.221664 2.537263 0.000000 9.636537 2.637954 3.972705 4.417900 5.915415 4.832166 4.564600 2.168348 7.193882 1.102492 3.866686 3.498512 5.761285 7.498680 8.340965 5.399664 8.866585 9.586318 9.841738 5.758338 2.524389 1.796805 0.000000 9.618560 2.646760 3.443906 3.425852 6.083292 4.906018 4.811317 2.179946 7.344782 1.103060 3.990213 2.809174 6.009689 7.564766 8.550970 4.605083 8.933353 9.777021 9.968693 4.604018 3.107456 1.798193 1.789726 0.000000 7.024888 4.494630 5.781577 4.968116 2.190892 3.329665 2.162749 4.955581 2.932433 6.439455 3.205343 5.038047 1.085114 4.312810 2.903229 6.458618 5.303995 4.273948 5.326794 7.751335 4.579629 7.022958 6.667983 6.958789 0.000000 2.934420 4.578441 7.841436 6.096618 2.656679 2.425713 4.613488 6.004792 2.173442 6.885815 3.780571 6.511096 4.036638 1.091683 3.446415 8.741205 2.191354 3.923592 3.464317 9.430945 6.339318 7.926237 6.824740 6.821635 4.782301 0.000000 5.717695 6.058125 7.896953 6.708019 2.726987 4.132952 4.116810 6.861802 2.193235 8.276315 4.688964 6.997553 2.770169 3.459185 1.093922 8.516696 3.896175 2.168190 3.442274 9.718679 6.614926 8.998500 8.400763 8.663364 2.250708 4.355868 0.000000 10.983670 4.939834 2.121799 2.469470 6.395978 6.163073 4.649569 4.049569 7.627300 4.910994 5.092060 2.577145 5.570842 8.474912 8.215987 1.104071 9.727736 9.516215 10.226707 2.190716 4.285221 4.744276 5.926181 5.086873 5.887234 8.283257 7.835904 0.000000 12.349642 5.660424 2.055636 3.774129 7.508890 7.241000 5.459688 4.409985 8.837161 4.968008 5.997586 3.277932 6.536905 9.749662 9.406601 1.101460 11.055127 10.768249 11.547970 2.198808 4.379245 4.427055 5.916045 5.362889 6.800799 9.537137 8.935367 1.809930 0.000000 4.959660 8.100188 10.265961 8.840390 4.637483 5.874426 6.468782 9.100450 3.431271 10.436376 6.772220 9.267112 5.130181 3.926714 2.169817 10.847987 3.413140 1.094705 2.171311 11.963785 8.949554 11.251768 10.487036 10.710409 4.736254 5.018286 2.487813 10.103957 11.327943 0.000000 2.921110 8.532956 11.281817 9.564953 5.354971 6.167106 7.546647 9.792030 3.926508 10.927138 7.379749 10.088461 6.350308 3.454744 3.452969 11.959489 2.180626 2.190040 1.093039 12.870362 9.857798 11.884322 10.885047 11.004982 6.351870 4.364186 4.348647 11.260562 12.609363 2.517446 0.000000 12.932885 6.597837 3.445599 4.169143 8.680677 8.201724 6.963401 5.556771 9.917840 5.780220 7.131430 4.202020 7.992306 10.598241 10.628250 2.168822 11.865854 11.900397 12.493575 1.105848 5.984285 5.305970 6.863318 5.687479 8.402818 10.246604 10.327449 2.554939 2.539968 12.539233 13.514572 0.000000 12.780566 5.837675 2.725775 4.032955 8.480394 7.809855 6.630103 4.628458 9.815255 4.470405 6.639089 3.624941 7.836488 10.433011 10.664238 2.183878 11.778388 11.988525 12.521801 1.103721 5.065705 3.811100 5.496945 4.430581 8.383012 9.968575 10.418935 3.107866 2.552641 12.708073 13.578731 1.789411 0.000000 11.502177 5.190343 2.800081 2.889111 7.539070 6.859799 6.003109 4.331864 8.766701 4.464420 5.870507 3.046742 7.068712 9.284793 9.647061 2.181749 10.572274 10.894609 11.337763 1.102830 5.018006 4.227363 5.563131 4.161050 7.669921 8.815056 9.503458 2.514654 3.111376 11.642149 12.358777 1.788210 1.796730 0.000000 0.7507934 0.1060560 0.1011483 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9383 LenP2D= 29544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1352.12735994166 -1352.11013614457 0.017223797091 -1352.40925662474 -0.299120480173 -1352.36825476869 0.041001856053 -1352.49946706094 -0.131212292256 -1352.51248531040 -0.013018249458 -1352.51365483737 -0.001169526970 -1352.51389780314 -0.000242965766 -1352.51391326915 -0.000015466014 -1352.51397888105 -0.000065611897 -1352.51397667907 0.000002201973 -1352.51397942566 -0.000002746589 -1352.51397940221 0.000000023454 -1352.51397944568 -0.000000043473 -1352.51397944923 -0.000000003545 -1352.51397944939 -0.000000000158 -1352.51397944940 -0.000000000015 -1352.51397944939 0.000000000014 -1352.51397945 18 1.347835488131e+03 -6.319836522744e+03 2.047868680366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29748289e-01 1.43267904e+00 4.90361134e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019599295 -0.037838991 -0.016793536 -0.004820957 -0.002761629 0.000180097 0.003523575 -0.001127384 0.020934350 -0.030271001 -0.007422121 -0.062968104 0.003254982 0.023558407 0.004004326 0.011466608 -0.014679532 0.000140740 0.004171270 -0.007875541 -0.000593281 -0.006787605 -0.004102097 0.000353302 0.013997649 0.000594360 0.003368770 0.013899053 -0.008041045 0.006769016 -0.029539228 0.022386134 -0.004656252 0.018670992 0.007453695 0.057427904 -0.004699964 -0.022729605 -0.003336778 0.010769980 -0.005376141 0.001623119 0.002873468 0.003584719 0.001709281 0.003354109 0.009046103 0.003803611 0.010094037 0.021737992 0.009387563 -0.003199010 0.009581912 0.001677448 -0.008611904 0.001574491 -0.001701334 0.002801757 -0.006260029 -0.008880940 0.003741766 -0.003523327 -0.007194850 0.002141157 0.001642537 0.000907204 -0.002106616 0.001303149 0.002506758 -0.001299633 0.001947855 -0.003340802 0.000220702 0.002537279 -0.000093436 0.000131253 0.003562588 0.001182252 0.001756290 0.002938570 0.001867564 0.002003237 0.000968787 -0.001671085 0.001535910 0.002063930 -0.007206965 -0.001367256 0.001683044 0.000289473 -0.002446044 -0.000580310 -0.000723317 0.003216093 0.004324162 -0.002758739 0.003128359 -0.000587298 0.004709365 -0.002003736 0.000415337 -0.000922725 0.062968104 0.012642263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1352.52836659735 -1352.52838961559 -0.000023018248 -1352.52838880037 0.000000815230 -1352.52838983198 -0.000001031613 -1352.52838984582 -0.000000013845 -1352.52838985838 -0.000000012552 -1352.52838985898 -0.000000000608 -1352.52838985897 0.000000000013 -1352.52838985897 -0.000000000004 -1352.52838986 9 1.347204704305e+03 -6.297056754479e+03 2.036912438262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707834 -18.810122 -18.809867 -18.766640 -14.105954 -14.036443 -14.016496 -10.032569 -10.012612 -9.984778 -9.982745 -9.982170 -9.979759 -9.961162 -9.934975 -9.934584 -9.930892 -9.929570 -9.901163 -9.898171 -9.186842 -7.012688 -6.998887 -6.998426 -1.024188 -1.011812 -0.984028 -0.936164 -0.857433 -0.820002 -0.796189 -0.763920 -0.731922 -0.705090 -0.696687 -0.681217 -0.620448 -0.612368 -0.598463 -0.573247 -0.553673 -0.546816 -0.514388 -0.498367 -0.478198 -0.473441 -0.460617 -0.445704 -0.437888 -0.432538 -0.423426 -0.412701 -0.408278 -0.400699 -0.399571 -0.375840 -0.368116 -0.359267 -0.355950 -0.351647 -0.347640 -0.341421 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0.800920 0.811408 0.831831 0.850196 0.865102 0.888758 0.899072 0.904918 0.913304 0.925190 0.946705 0.948329 0.950559 0.968033 0.976960 0.999072 1.013029 1.024037 1.048276 1.069156 1.074008 1.080857 1.089866 1.102854 1.115199 1.125718 1.140003 1.167720 1.193270 1.249887 1.275121 1.285074 1.306999 1.350897 1.383968 1.432196 1.464600 1.495001 1.683396 1.743285 1.806050 5.870435 5.904074 5.906725 8.807368 22.241280 22.384117 22.422327 22.454208 22.483056 22.513362 22.541536 22.566690 22.608006 22.617719 22.627009 22.667232 22.750733 31.444246 31.502676 31.526050 41.504510 41.543574 41.550592 217.709433 137.016879 29.115761 29.115534 29.116777 22.044297 22.047036 22.046197 15.956458 15.954676 15.954513 15.958309 15.956436 15.956308 15.959728 15.955627 15.954966 15.954965 15.953441 15.955645 15.956864 21.398099 20.478960 20.497543 20.497723 2.115921 2.385033 2.397764 2.827608 1.986884 1.942141 2.171837 2.204850 1.643852 1.710613 1.616803 2.046976 1.679791 1.617409 1.716145 1.583179 1.736301 1.689207 1.646218 1.669335 1.524854 1.298977 1.507985 1.480393 1.321001 1.489416 1.394711 1.672326 1.579530 1.746610 1.545541 1.445843 1.227015 1.343023 1.218475 1.464152 1.316396 1.380819 1.634082 1.792573 1.408016 1.926401 1.941210 1.856924 1.986298 1.589339 2.402616 2.333058 1.614268 1.967505 1.944040 2.107666 1.950681 1.645414 1.478987 2.289986 1.882667 2.687827 2.233827 2.539510 2.226685 1.499648 1.861293 1.433067 1.165655 1.882264 1.591579 1.272930 1.339137 1.229950 1.801330 1.551377 1.420039 1.407630 1.728336 1.693942 1.198436 1.521285 1.552907 1.366236 1.195751 1.337448 1.193347 1.708280 1.368076 1.677546 1.400744 1.432881 1.921041 1.491837 1.374370 1.450451 1.482165 1.495633 1.204250 1.861969 1.675702 1.729288 1.928516 1.491567 1.426259 1.609548 1.524297 1.728374 1.575441 2.152136 1.720603 2.159453 2.018994 2.147925 1.816760 1.972006 2.370720 1.645448 2.130346 1.623359 2.316328 2.065118 2.482805 2.133164 2.301715 1.487600 2.957820 2.189124 2.725402 2.411270 2.598404 2.361520 2.503474 2.241724 2.162383 3.077617 2.334281 2.344398 2.168593 2.338132 2.207929 2.060119 2.787256 2.463740 2.490236 3.090060 2.613446 2.556322 2.557296 2.743063 2.714600 2.453622 2.676444 2.757359 2.715764 2.735779 2.915593 2.843517 2.736605 2.821308 2.845523 2.850765 2.835441 2.723526 2.890356 2.832665 2.941269 2.865461 2.831903 3.063577 2.741832 2.555408 2.602703 2.676513 2.920692 2.706562 2.706143 2.963453 2.831791 3.169499 2.793778 2.772838 2.914281 3.038623 3.171740 3.726707 3.405224 3.868245 3.803605 5.053099 5.335898 5.345481 16.518668 16.529150 16.565985 34.861088 57.409289 57.405343 57.399196 57.401082 57.406126 57.405962 57.407595 57.399229 57.380492 57.394160 57.383762 57.397929 57.382996 80.082505 80.055033 80.071862 105.848965 105.842732 105.840658 561.925674 1.347204704305D+03 PT4059.600S 2017-10-14T06:05:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.001300 -0.201387 -0.261998 -0.182975 -0.232252 -0.068719 -0.146032 -0.092843 0.507133 -0.726757 0.087109 0.246978 -0.187566 -0.347342 -0.364474 -0.259027 -0.101592 -0.199188 -0.244003 -0.684522 0.268198 0.232656 0.243852 0.245183 0.265474 0.312009 0.233812 0.229837 0.221656 0.236575 0.260612 0.224325 0.226867 0.259698 0.00000 -14.03644 -14.01650 -10.03257 -10.01261 -9.98478 -9.98275 -9.98217 -9.97976 -9.96116 -9.93498 -9.93458 -9.93089 -9.92957 -9.90116 -9.89817 -9.18684 -7.01269 -6.99889 -6.99843 -1.02419 -1.01181 -0.98403 -0.93616 -0.85743 -0.82000 -0.79619 -0.76392 -0.73192 -0.70509 -0.69669 -0.68122 -0.62045 -0.61237 -0.59846 -0.57325 -0.55367 -0.54682 -0.51439 -0.49837 -0.47820 -0.47344 -0.46062 -0.44570 -0.43789 -0.43254 -0.42343 -0.41270 -0.40828 -0.40070 -0.39957 -0.37584 -0.36812 -0.35927 -0.35595 -0.35165 -0.34764 -0.34142 -0.33933 -0.33656 -0.32319 -0.30550 -0.29974 -0.29496 -0.28953 -0.27990 -0.27329 -0.26071 -0.24403 -0.23975 -0.23655 -0.23287 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201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70783 -18.81012 -18.80987 -18.76664 -14.10595 -14.03644 -14.01650 -10.03257 -10.01261 -9.98478 -9.98275 -9.98217 -9.97976 -9.96116 -9.93498 -9.93458 -9.93089 -9.92957 -9.90116 -9.89817 -9.18684 -7.01269 -6.99889 -6.99843 -1.02419 -1.01181 -0.98403 -0.93616 -0.85743 -0.82000 -0.79619 -0.76392 -0.73192 -0.70509 -0.69669 -0.68122 -0.62045 -0.61237 -0.59846 -0.57325 -0.55367 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22402 0.97466 1.01027 1.08909 0.92978 1.79915 1.78772 1.80060 0.22755 0.22845 0.22795 0.87794 0.73234 0.89087 0.88823 0.67588 0.94112 1.13233 0.85933 0.94894 0.89412 0.97270 1.16181 1.30218 0.15627 0.34529 0.44229 1.13241 0.85928 0.95033 0.89999 1.08482 1.15123 1.17819 0.27107 0.35699 0.38923 1.13254 0.85913 0.97842 0.85553 1.18375 1.11789 1.07244 0.38883 0.39803 0.23339 1.15928 0.83088 0.84031 0.72126 0.99809 0.94550 1.11188 0.13951 0.09278 0.38378 1.16002 0.82998 0.90577 0.84871 0.90274 0.95335 0.97573 0.04331 0.14620 0.29604 1.15981 0.83026 0.88858 0.76635 1.05567 0.94065 0.91853 0.20446 0.04648 0.32311 1.17443 0.81396 0.74588 0.59513 0.71872 0.91298 0.92111 0.02251 0.07373 0.11154 1.17437 0.81414 0.76979 0.27866 0.80018 0.95353 0.82806 -0.06538 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0.51535 0.25308 0.51017 0.25232 0.51593 0.25858 0.51423 0.25006 0.51076 0.22760 0.50683 0.27352 0.50863 0.26536 0.50824 0.24014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.049468 -0.215242 -0.273550 -0.219963 -0.223273 -0.061849 -0.133911 -0.089977 0.481850 -0.707599 0.095712 0.266637 -0.196886 -0.332211 -0.352215 -0.259807 -0.065616 -0.199146 -0.250548 -0.663459 0.262371 0.234487 0.240805 0.238016 0.264781 0.320860 0.231576 0.237515 0.225485 0.235714 0.261637 0.219648 0.226005 0.251624 0.00000 6.08689941e-01 1.64179378e+00 5.43031621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5471 4.1730 1.3802 4.6597 -95.7681 -117.5179 -126.5538 -11.4299 -1.5305 -2.7740 17.5118 -4.2379 -13.2739 -11.4299 -1.5305 -2.7740 170.1562 63.2373 9.1535 28.2465 91.8230 -18.6743 38.2115 7.0666 3.0311 -14.0992 -10316.2681 -1263.6607 -743.3118 -496.9331 -445.3781 -371.6183 1.8403 -334.0188 -27.1276 -2006.4739 -2072.2253 -345.8545 -108.7791 -135.8973 -113.5966 0 -1352.5283899 4.31E-9 1.53E-5 13.0196054,-3.1508021,-9.8688033,-8.4978619,-1.1379245,-2.0623829 C01 [X(C13H14Cl1N3O3)] 0.6086899 1.6417938 0.5430316 @ 0.000002438 0.000012302 -0.000000102 -0.000011276 0.000038361 -0.000017431 -0.000008574 -0.000018510 0.000018572 -0.000008028 -0.000013568 0.000005353 0.000002409 0.000018883 0.000003830 0.000004794 0.000004346 0.000005727 -0.000009476 -0.000013048 -0.000008066 -0.000042230 -0.000024569 0.000046685 0.000010616 -0.000011529 -0.000000823 0.000016302 -0.000004479 -0.000013629 0.000021753 -0.000029857 0.000025110 0.000019104 0.000029215 -0.000042942 -0.000001115 -0.000013193 -0.000006247 0.000029727 0.000030310 0.000012778 -0.000004016 0.000006772 0.000003369 0.000012298 0.000009255 0.000005183 -0.000037813 -0.000049496 -0.000022856 -0.000008774 0.000008332 0.000001483 0.000012973 0.000025163 0.000009251 0.000002719 0.000017305 0.000004397 0.000010169 -0.000006900 -0.000012311 -0.000006034 0.000000489 0.000000902 -0.000012527 -0.000011279 -0.000004984 0.000008387 -0.000005587 -0.000007492 0.000001738 0.000000458 0.000003380 -0.000005006 0.000001817 -0.000003073 0.000002876 0.000004894 0.000004827 0.000002109 0.000005683 0.000001355 -0.000001187 0.000001481 -0.000007647 0.000001245 0.000004743 0.000004605 -0.000006496 0.000001669 -0.000000828 0.000000019 -0.000003765 -0.000005925 0.000003918 -0.000008467 0.000004539 -0.000003038 -0.000007231 -0.000006989 281.6103999999998 AuxInfo=1/0/N:20,10,16,18,19,15,14,13,8,17,9,12,11,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:34ClOOO1NN2N2CC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;;s2;s5;s8;s2s6s7;s3s4s8;s5s7;s9;s9;s3;s1s14;s15;s17s18;s16;s8;s10;s10;s10;s13;s14;s15;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000184261 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H14ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.6103999999998 0 1 AuxInfo=1/0/N:20,10,16,18,19,15,14,13,8,17,9,12,11,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:34ClOOO1NN2N2CC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;;s2;s5;s8;s2s6s7;s3s4s8;s5s7;s9;s9;s3;s1s14;s15;s17s18;s16;s8;s10;s10;s10;s13;s14;s15;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19374.inp" -scrdir="/scratch/" chk=000184261-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 000184261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000042 0.107384 0.029672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.380016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1560.4112472963 236 548 236 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.6103999999998 AuxInfo=1/0/N:20,10,16,18,19,15,14,13,8,17,9,12,11,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:34ClOOO1NN2N2CC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;;s2;s5;s8;s2s6s7;s3s4s8;s5s7;s9;s9;s3;s1s14;s15;s17s18;s16;s8;s10;s10;s10;s13;s14;s15;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.499872 0.000000 10.729017 3.675055 0.000000 8.857159 2.825977 2.338426 0.000000 5.221825 3.464041 6.021740 4.650780 0.000000 5.339596 2.366015 5.507392 4.052899 1.412933 0.000000 7.392213 2.441600 3.997415 3.290779 2.242872 2.332129 0.000000 8.936763 1.479401 2.381678 2.496034 4.521857 3.680425 2.801796 0.000000 4.093860 4.761808 7.411539 5.889220 1.428614 2.458643 3.640379 5.916408 0.000000 9.760962 2.404479 3.003511 3.486694 5.809951 4.765074 4.280344 1.532899 7.146818 0.000000 6.696796 1.370003 4.224277 3.115935 2.141668 1.357475 1.396363 2.414640 3.508800 3.672495 0.000000 9.390453 2.472863 1.393134 1.246791 4.883555 4.236738 3.102916 1.539705 6.249041 2.548666 3.029521 0.000000 6.558096 3.474248 5.245571 4.260233 1.383752 2.288517 1.348955 4.107387 2.552596 5.553971 2.146996 4.326657 0.000000 2.779485 5.148069 8.182974 6.476966 2.445725 2.809012 4.647255 6.488254 1.415780 7.527753 4.120242 6.909285 3.780464 0.000000 4.623865 5.935626 8.197671 6.795411 2.471746 3.757195 4.358684 6.937113 1.416808 8.267610 4.602720 7.157865 3.050553 2.462845 0.000000 11.538281 4.925700 1.498277 2.786750 6.892583 6.512002 4.974754 3.787554 8.207169 4.372339 5.324394 2.458824 6.066122 9.018332 8.880943 0.000000 1.821523 6.548904 9.547952 7.788191 3.719932 4.213175 5.959361 7.892029 2.418374 8.921822 5.517205 8.279407 4.963693 1.404292 2.802344 10.328684 0.000000 4.097822 7.184185 9.569858 8.060047 3.752304 4.897925 5.753559 8.268605 2.439427 9.552763 5.891721 8.494162 4.457398 2.832010 1.409694 10.220166 2.418782 0.000000 2.788556 7.469272 10.200211 8.520254 4.262044 5.104370 6.456077 8.709883 2.833520 9.865528 6.296530 9.012897 5.272519 2.469035 2.458386 10.902277 1.408584 1.413728 0.000000 12.185612 5.585847 2.491568 3.357107 7.899130 7.327586 6.139533 4.505816 9.183950 4.674553 6.216636 3.225858 7.250673 9.832551 9.975168 1.530591 11.140988 11.273347 11.829158 0.000000 9.257160 2.121826 2.562125 3.205098 4.531727 3.946021 2.549295 1.105115 5.948479 2.194753 2.620156 2.151934 3.872351 6.689464 6.823297 4.003779 8.074584 8.194199 8.768406 4.979187 0.000000 10.821485 3.375230 2.704327 3.874557 6.664481 5.726619 4.904715 2.169415 8.043965 1.102268 4.537370 2.794453 6.235353 8.520693 9.088421 3.995475 9.921849 10.414065 10.810774 4.221663 2.537263 0.000000 9.636536 2.637954 3.972704 4.417900 5.915415 4.832165 4.564600 2.168347 7.193881 1.102492 3.866686 3.498512 5.761285 7.498680 8.340964 5.399665 8.866585 9.586317 9.841738 5.758338 2.524388 1.796805 0.000000 9.618560 2.646760 3.443906 3.425852 6.083292 4.906017 4.811316 2.179946 7.344781 1.103060 3.990213 2.809174 6.009689 7.564766 8.550969 4.605084 8.933352 9.777020 9.968692 4.604018 3.107456 1.798194 1.789726 0.000000 7.024888 4.494630 5.781577 4.968116 2.190892 3.329665 2.162749 4.955581 2.932432 6.439455 3.205342 5.038048 1.085114 4.312810 2.903228 6.458618 5.303995 4.273947 5.326793 7.751336 4.579629 7.022959 6.667983 6.958789 0.000000 2.934420 4.578441 7.841436 6.096618 2.656679 2.425714 4.613488 6.004793 2.173442 6.885816 3.780572 6.511096 4.036638 1.091683 3.446415 8.741205 2.191353 3.923591 3.464316 9.430945 6.339319 7.926237 6.824740 6.821635 4.782300 0.000000 5.717695 6.058125 7.896953 6.708018 2.726987 4.132952 4.116810 6.861802 2.193235 8.276316 4.688963 6.997553 2.770169 3.459185 1.093921 8.516695 3.896175 2.168190 3.442274 9.718679 6.614926 8.998500 8.400763 8.663363 2.250707 4.355868 0.000000 10.983670 4.939834 2.121799 2.469470 6.395979 6.163073 4.649569 4.049569 7.627300 4.910995 5.092059 2.577145 5.570842 8.474913 8.215987 1.104071 9.727736 9.516215 10.226707 2.190716 4.285221 4.744276 5.926181 5.086873 5.887234 8.283258 7.835904 0.000000 12.349642 5.660424 2.055636 3.774129 7.508891 7.241000 5.459688 4.409985 8.837160 4.968008 5.997585 3.277932 6.536905 9.749663 9.406601 1.101460 11.055128 10.768248 11.547970 2.198808 4.379245 4.427054 5.916045 5.362889 6.800800 9.537137 8.935367 1.809930 0.000000 4.959659 8.100188 10.265961 8.840390 4.637482 5.874426 6.468782 9.100450 3.431270 10.436376 6.772220 9.267112 5.130181 3.926714 2.169817 10.847987 3.413140 1.094705 2.171311 11.963785 8.949554 11.251768 10.487036 10.710408 4.736254 5.018285 2.487813 10.103957 11.327943 0.000000 2.921110 8.532956 11.281817 9.564953 5.354971 6.167106 7.546647 9.792031 3.926509 10.927138 7.379749 10.088461 6.350309 3.454745 3.452970 11.959489 2.180626 2.190040 1.093040 12.870363 9.857798 11.884322 10.885047 11.004982 6.351869 4.364185 4.348647 11.260562 12.609363 2.517445 0.000000 12.932885 6.597836 3.445599 4.169143 8.680677 8.201723 6.963400 5.556771 9.917839 5.780220 7.131429 4.202020 7.992305 10.598241 10.628249 2.168821 11.865854 11.900396 12.493574 1.105848 5.984285 5.305970 6.863318 5.687480 8.402818 10.246604 10.327448 2.554938 2.539968 12.539232 13.514572 0.000000 12.780566 5.837675 2.725775 4.032956 8.480395 7.809855 6.630103 4.628457 9.815255 4.470405 6.639089 3.624941 7.836488 10.433011 10.664238 2.183878 11.778388 11.988524 12.521800 1.103720 5.065706 3.811100 5.496945 4.430582 8.383012 9.968575 10.418935 3.107866 2.552641 12.708073 13.578731 1.789411 0.000000 11.502177 5.190343 2.800080 2.889111 7.539070 6.859799 6.003109 4.331864 8.766701 4.464420 5.870507 3.046741 7.068712 9.284793 9.647061 2.181748 10.572274 10.894608 11.337762 1.102829 5.018006 4.227363 5.563131 4.161050 7.669921 8.815057 9.503458 2.514655 3.111376 11.642149 12.358777 1.788209 1.796730 0.000000 C13H14ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.6103999999998 AuxInfo=1/0/N:20,10,16,18,19,15,14,13,8,17,9,12,11,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:34ClOOO1NN2N2CC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;;s2;s5;s8;s2s6s7;s3s4s8;s5s7;s9;s9;s3;s1s14;s15;s17s18;s16;s8;s10;s10;s10;s13;s14;s15;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7507935 0.1060560 0.1011483 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= 11628 NPrTT= 59114 LenC2= 9383 LenP2D= 29544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1352.15255865104 -1352.08656535893 0.065993292118 -1352.39096267570 -0.304397316771 -1352.20319938707 0.187763288626 -1352.49008291899 -0.286883531915 -1352.52521084114 -0.035127922158 -1352.52773259492 -0.002521753779 -1352.52816754330 -0.000434948375 -1352.52822709714 -0.000059553845 -1352.52823385055 -0.000006753407 -1352.52842285842 -0.000189007865 -1352.52842222676 0.000000631657 -1352.52842319266 -0.000000965901 -1352.52842325106 -0.000000058399 -1352.52842329310 -0.000000042040 -1352.52842329584 -0.000000002745 -1352.52842329608 -0.000000000239 -1352.52842329612 -0.000000000040 -1352.52842329608 0.000000000047 -1352.52842330 19 1.347204686516e+03 -6.297056933741e+03 2.036912576633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728753. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.17D+02 1.47D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.56D+02 3.11D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.95D-01 1.10D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 8.47D-04 3.34D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.58D-07 3.26D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.42D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.55D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.089 0.392 174.375 -22.569 10.019 110.083 453.494 -15.290 343.658 -71.486 38.734 191.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2915.900S 2017-10-14T06:17:30.000+02:00 -100.70781 -18.81013 -18.80987 -18.76664 -14.10595 -14.03645 -14.01650 -10.03258 -10.01261 -9.98477 -9.98275 -9.98217 -9.97975 -9.96116 -9.93498 -9.93459 -9.93089 -9.92957 -9.90116 -9.89817 -9.18682 -7.01267 -6.99887 -6.99840 -1.02419 -1.01181 -0.98403 -0.93617 -0.85743 -0.82000 -0.79619 -0.76392 -0.73192 -0.70509 -0.69669 -0.68122 -0.62045 -0.61237 -0.59846 -0.57325 -0.55367 -0.54682 -0.51439 -0.49837 -0.47820 -0.47344 -0.46062 -0.44570 -0.43789 -0.43254 -0.42343 -0.41270 -0.40828 -0.40070 -0.39957 -0.37584 -0.36812 -0.35927 -0.35595 -0.35165 -0.34764 -0.34142 -0.33932 -0.33656 -0.32319 -0.30550 -0.29974 -0.29496 -0.28954 -0.27990 -0.27329 -0.26072 -0.24403 -0.23975 -0.23655 -0.23287 -0.20857 -0.08362 -0.06109 -0.05040 -0.02365 -0.02055 0.00701 0.02825 0.05455 0.06320 0.08411 0.08855 0.09764 0.10254 0.10616 0.11136 0.11493 0.12328 0.13717 0.14045 0.14157 0.14502 0.15073 0.15848 0.16350 0.16838 0.17299 0.17830 0.17975 0.19141 0.19517 0.19729 0.21274 0.22711 0.23422 0.24012 0.24647 0.25508 0.25749 0.26065 0.26957 0.27098 0.27398 0.28463 0.28819 0.29938 0.30472 0.31180 0.31559 0.32260 0.32881 0.33730 0.34107 0.34466 0.34796 0.35672 0.36651 0.36827 0.36957 0.37706 0.38992 0.39719 0.39972 0.40352 0.40623 0.41226 0.42881 0.43941 0.44484 0.46131 0.46967 0.48059 0.48977 0.49886 0.50645 0.52249 0.53197 0.57235 0.58171 0.59960 0.60364 0.60733 0.61216 0.61907 0.63846 0.63915 0.66395 0.67525 0.68103 0.69093 0.70080 0.72749 0.76185 0.77381 0.78281 0.80093 0.81140 0.83183 0.85019 0.86508 0.88876 0.89909 0.90491 0.91331 0.92519 0.94672 0.94834 0.95055 0.96803 0.97696 0.99906 1.01304 1.02404 1.04827 1.06915 1.07401 1.08086 1.08987 1.10285 1.11520 1.12573 1.14000 1.16771 1.19327 1.24988 1.27512 1.28507 1.30699 1.35089 1.38399 1.43220 1.46459 1.49500 1.68337 1.74328 1.80603 5.87042 5.90406 5.90673 8.80738 22.24128 22.38411 22.42232 22.45421 22.48306 22.51336 22.54154 22.56668 22.60801 22.61772 22.62700 22.66723 22.75073 31.44425 31.50267 31.52605 41.50450 41.54357 41.55059 217.70945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.049453 -0.215255 -0.273488 -0.219915 -0.223153 -0.061853 -0.133926 -0.090004 0.481768 -0.707559 0.095746 0.266514 -0.196864 -0.332177 -0.352280 -0.259880 -0.065639 -0.199117 -0.250539 -0.663415 0.262393 0.234480 0.240807 0.238011 0.264729 0.320848 0.231581 0.237554 0.225491 0.235706 0.261627 0.219643 0.225994 0.251625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O N N N C C C C C C C C C C C C C -0.049453 -0.215255 -0.273488 -0.219915 -0.223153 -0.061853 -0.133926 0.172389 0.481768 0.005739 0.095746 0.266514 0.067865 -0.011329 -0.120699 0.203165 -0.065639 0.036589 0.011088 0.033847 0.00000 7.55061603e-01 -1.58005113e+00 -5.41876923e-01 2.84088992e+02 3.91900793e-01 1.74374558e+02 -2.25685770e+01 1.00188238e+01 1.10082529e+02 -6.4246 -1.4194 -0.0017 -0.0015 -0.0011 4.3880 11.8806 15.4629 25.9158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0299 15.2102 25.7680 46.3568 69.2536 82.1722 83.1659 89.7897 132.9573 169.5403 177.3854 210.4060 212.3211 235.8042 239.3200 267.3283 296.2814 315.0065 315.9074 355.1734 374.7109 405.5337 428.2674 442.4094 474.9174 554.1862 577.1491 616.1783 623.1043 650.0607 680.4590 690.1515 710.2698 714.7908 752.2943 774.9116 777.4050 793.9931 817.9760 843.7450 886.8114 900.6146 916.2629 945.1570 968.8771 978.0331 982.1312 1010.6347 1033.3039 1044.2123 1071.5050 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