Gaussian 09 GINC-KIMIK2033 CBGUSER 000278076 EM64L-G09RevD.01 25-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 264.19739999999985 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,12,13,7,8,9,11,10,6,4,5,3,2,1/E:(1,2)(7,8)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:33O1NNN1N1CC3C3C3C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s2s6;s2s7;s3s8;s3s9;s7;s11;s12;s13;s14;s15s18;s4s8;s5s9;s2;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16534.inp" -scrdir="/scratch/" chk=000278076.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 000278076 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 5 6 6 6 6 7 7 8 8 9 9 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 10 10 11 22 12 13 24 20 21 7 8 9 10 11 14 12 20 13 21 15 16 17 18 23 19 25 26 27 28 29 30 31 19 32 33 1.2039 1.4191 1.4234 1.0099 1.411 1.411 1.0174 1.1575 1.1575 1.5183 1.509 1.509 1.5821 1.428 1.3819 1.3661 1.4224 1.3661 1.4224 1.3894 1.4899 1.4899 1.4085 1.0886 1.4062 1.0851 1.0981 1.1054 1.1053 1.1053 1.1054 1.0981 1.395 1.0881 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 12 12 13 7 7 7 8 8 9 6 6 11 6 6 12 6 6 13 1 1 2 2 2 7 3 3 8 3 3 9 7 7 18 11 11 19 12 12 12 26 26 27 13 13 13 29 29 30 14 14 19 15 15 18 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 22 22 13 24 24 8 9 10 9 10 10 11 14 14 12 20 20 13 21 21 2 6 6 7 15 15 8 16 16 9 17 17 18 23 23 19 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 18 33 33 111.2145 124.8486 123.9369 121.2375 119.372 119.3723 112.9716 112.9716 102.2694 112.1268 107.887 107.887 109.744 130.258 119.9979 122.1407 117.0797 120.7519 122.1408 117.0816 120.75 123.7068 129.0496 107.2435 109.5286 128.6137 121.8577 120.2488 115.5822 124.1684 120.249 115.5865 124.164 118.5877 120.8822 120.5302 117.1932 121.9057 120.9011 114.3477 111.7705 110.6541 106.1905 107.4415 105.9615 110.6528 111.7668 114.3526 105.9622 107.438 106.1934 120.8914 119.2601 119.8485 121.472 118.8374 119.6906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 4 5 4 5 20 21 20 21 8 9 8 9 2 2 2 2 -1 -1 -2 -2 180.3183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3193 179.9996 180.0009 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 22 22 10 10 22 22 13 13 24 24 12 12 24 24 8 8 9 9 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 14 14 6 6 11 11 6 6 20 20 6 6 21 21 2 2 7 7 3 3 3 8 8 8 3 3 3 9 9 9 7 7 23 23 11 11 25 25 14 14 32 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 1 6 1 6 7 15 7 15 8 16 8 16 9 17 9 17 11 14 11 14 11 14 12 20 12 20 12 20 13 21 13 21 13 21 1 2 1 2 1 2 2 15 2 15 18 23 18 23 3 16 3 16 3 17 3 17 19 25 19 25 26 27 28 26 27 28 29 30 31 29 30 31 19 32 19 32 18 33 18 33 15 33 15 33 179.9999 0.0 -0.0001 -179.9999 0.0 -180.0 180.0 0.0 -4.511 175.2345 173.9283 -6.3262 4.5105 -175.2328 -173.9288 6.3279 115.6949 -64.3051 -115.6948 64.3051 0.0001 -180.0 143.461 -38.4379 14.4149 -167.484 -104.2461 73.8549 -143.4615 38.4372 -14.4154 167.4833 104.2456 -73.8557 -179.9999 -0.0001 60.668 -119.3322 -60.6678 119.332 -0.0001 179.9999 180.0 0.0 -179.9999 0.0001 0.0 -180.0 -5.7779 174.4996 176.1896 -3.5329 5.7788 -174.5011 -176.1883 3.5319 -180.0 0.0 0.0 180.0 -23.8721 -144.5547 97.6058 155.8622 35.1795 -82.66 -97.7308 144.4322 23.745 82.5373 -35.2998 -155.987 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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= 11325 NPrTT= 59130 LenC2= 10346 LenP2D= 34405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.02D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00262 0.00577 0.00899 0.00902 0.01043 0.01293 0.01406 0.01411 0.01525 0.01526 0.01528 0.01813 0.01867 0.01977 0.02015 0.02041 0.02079 0.02084 0.02131 0.02160 0.02195 0.02782 0.05339 0.06606 0.07152 0.07278 0.07347 0.07367 0.07508 0.08877 0.10120 0.11395 0.12070 0.14943 0.15576 0.15905 0.15976 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16055 0.16184 0.20282 0.21859 0.22056 0.22737 0.23408 0.24380 0.24563 0.24714 0.24873 0.24983 0.25018 0.25078 0.25880 0.29484 0.30145 0.31087 0.32660 0.33094 0.33099 0.33173 0.33429 0.33458 0.33845 0.33892 0.34722 0.35012 0.35080 0.35404 0.36385 0.38172 0.39598 0.41656 0.41739 0.42098 0.42429 0.43062 0.43919 0.44784 0.45545 0.46071 0.46581 0.48858 0.48941 0.52494 0.86479 1.13089 1.29416 RFO step: Lambda=-2.05316774D-07. 1 2 3 0.00148265 0.00000109 0.00000000 0.00000073 0.00000026 0.00000026 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 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.36960 2.63729 2.68322 1.92834 2.64048 2.64047 1.92738 2.26564 2.26564 2.89418 2.91024 2.91022 3.00298 2.68012 2.64738 2.60951 2.70091 2.60951 2.70091 2.65484 2.85210 2.85209 2.68084 2.07055 2.67855 2.06921 2.09132 2.07803 2.09183 2.09183 2.07804 2.09132 2.67395 2.06883 2.07027 1.96512 2.13745 2.18061 2.14938 2.06619 2.06620 1.97599 1.97600 1.77847 1.91945 1.90362 1.90349 1.91079 2.27418 2.09821 2.14340 2.04573 2.09177 2.14339 2.04572 2.09179 2.21463 2.20459 1.86396 1.90644 2.24810 2.12864 2.08889 2.01809 2.17611 2.08890 2.01810 2.17608 2.07361 2.10381 2.10577 2.04924 2.12559 2.10836 1.94190 1.93690 1.93023 1.88830 1.88313 1.88123 1.93021 1.93690 1.94192 1.88121 1.88314 1.88831 2.10054 2.09348 2.08916 2.11613 2.08016 2.08690 3.12186 3.12353 3.14551 3.13884 -3.14023 -0.00087 0.00146 3.14082 0.00055 -3.14122 -3.14114 0.00028 -0.08658 3.04027 3.11316 -0.04317 0.08658 -3.04035 -3.11316 0.04309 2.04117 -1.10023 -2.04206 1.09972 -0.00051 3.14127 2.47917 -0.73520 0.24940 -2.96498 -1.83731 1.23150 -2.47917 0.73523 -0.24940 2.96499 1.83739 -1.23141 3.14019 0.00082 1.04686 -2.09251 -1.04971 2.09410 0.00004 -3.14139 3.14147 0.00003 3.14145 -0.00015 0.00006 -3.14153 -0.10094 3.05682 3.11528 -0.01015 0.10095 -3.05672 -3.11530 0.01022 -3.14151 0.00012 -0.00011 3.14152 -0.99558 -3.09920 1.09703 2.13043 0.02682 -2.06014 -1.09791 3.09836 0.99472 2.05917 -0.02775 -2.13138 -0.00008 3.14157 3.14152 -0.00002 0.00009 -3.14155 -3.14154 0.00001 0.00000 -3.14154 3.14154 0.00000 -0.00007 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00007 0.00007 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00006 -0.00009 0.00000 -0.00004 0.00003 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00003 0.00003 -0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00006 -0.00006 0.00005 -0.00005 -0.00003 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00006 0.00006 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 -0.00004 0.00006 0.00004 -0.00001 -0.00003 0.00006 -0.00007 -0.00001 0.00007 -0.00007 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00006 -0.00002 -0.00004 0.00006 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00006 0.00003 -0.00002 -0.00004 0.00003 0.00003 0.00007 -0.00007 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00052 -0.00073 -0.00022 -0.00060 -0.00108 0.00069 -0.00115 0.00062 -0.00044 -0.00030 -0.00036 -0.00023 0.00001 0.00049 -0.00001 0.00048 -0.00001 -0.00050 0.00000 -0.00049 0.00034 0.00019 0.00036 0.00022 0.00041 0.00026 -0.00059 -0.00100 -0.00059 -0.00099 -0.00067 -0.00107 0.00059 0.00099 0.00059 0.00098 0.00061 0.00100 0.00111 -0.00065 0.00116 -0.00059 0.00109 -0.00066 -0.00003 -0.00015 0.00010 -0.00003 0.00011 0.00011 -0.00005 -0.00005 0.00033 -0.00020 0.00074 0.00021 -0.00033 0.00021 -0.00074 -0.00019 -0.00006 -0.00009 0.00009 0.00006 -0.00144 -0.00141 -0.00151 -0.00093 -0.00090 -0.00100 0.00149 0.00139 0.00141 0.00097 0.00087 0.00089 0.00006 0.00002 0.00006 0.00002 -0.00007 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00018 -0.00009 0.00012 0.00003 -0.00003 -0.00003 0.00001 0.00006 0.00006 -0.00004 0.00006 0.00006 -0.00011 -0.00003 0.00005 0.00007 0.00000 0.00007 0.00000 0.00000 -0.00009 -0.00008 0.00002 0.00002 0.00006 0.00003 0.00001 -0.00001 0.00005 0.00005 -0.00002 0.00001 0.00006 0.00002 0.00001 -0.00009 0.00013 -0.00004 -0.00003 0.00004 0.00004 0.00006 0.00005 0.00005 -0.00008 -0.00006 -0.00002 -0.00006 0.00005 0.00001 -0.00024 0.00020 0.00005 -0.00024 0.00021 0.00004 0.00003 -0.00009 0.00006 0.00004 -0.00009 0.00005 0.00001 -0.00008 0.00005 0.00001 -0.00008 0.00006 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00008 -0.00007 -0.00006 0.00007 0.00004 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0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00005 0.00008 -0.00003 0.00000 0.00002 0.00002 0.00005 0.00003 0.00001 -0.00004 -0.00010 0.00005 -0.00002 0.00004 -0.00002 -0.00018 0.00013 0.00004 -0.00017 0.00014 0.00002 0.00001 -0.00007 0.00006 0.00000 -0.00005 0.00005 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00005 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00005 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00002 0.00126 -0.00101 -0.00079 -0.00094 -0.00159 0.00101 -0.00169 0.00090 -0.00064 -0.00044 -0.00053 -0.00033 -0.00033 -0.00073 -0.00124 -0.00164 0.00034 0.00073 0.00125 0.00164 0.00051 0.00030 0.00052 0.00030 0.00059 0.00038 0.00175 0.00151 0.00170 0.00146 0.00173 0.00149 -0.00175 -0.00153 -0.00170 -0.00148 -0.00181 -0.00160 0.00163 -0.00095 0.00161 -0.00096 0.00170 -0.00088 -0.00004 -0.00023 0.00015 -0.00004 0.00016 0.00016 -0.00008 -0.00007 -0.00081 -0.00037 -0.00057 -0.00013 0.00079 0.00036 0.00058 0.00015 -0.00010 -0.00014 0.00013 0.00008 -0.00010 -0.00017 -0.00011 -0.00052 -0.00058 -0.00053 0.00020 0.00025 0.00018 0.00061 0.00066 0.00060 0.00009 0.00003 0.00009 0.00003 -0.00011 -0.00005 -0.00006 -0.00001 0.00000 -0.00006 0.00006 0.00000 2.36974 2.63721 2.68332 1.92835 2.64046 2.64046 1.92739 2.26565 2.26565 2.89419 2.91025 2.91025 3.00286 2.68009 2.64741 2.60953 2.70090 2.60953 2.70090 2.65483 2.85207 2.85207 2.68083 2.07056 2.67857 2.06922 2.09132 2.07803 2.09186 2.09186 2.07803 2.09132 2.67398 2.06884 2.07027 1.96507 2.13754 2.18058 2.14938 2.06621 2.06621 1.97603 1.97603 1.77848 1.91940 1.90352 1.90354 1.91077 2.27423 2.09819 2.14322 2.04586 2.09181 2.14322 2.04586 2.09181 2.21465 2.20451 1.86402 1.90644 2.24805 2.12869 2.08888 2.01806 2.17613 2.08888 2.01807 2.17613 2.07360 2.10380 2.10578 2.04921 2.12558 2.10839 1.94191 1.93689 1.93020 1.88835 1.88313 1.88120 1.93019 1.93689 1.94192 1.88119 1.88314 1.88836 2.10057 2.09348 2.08913 2.11611 2.08020 2.08688 3.12311 3.12251 3.14471 3.13790 3.14137 0.00014 -0.00024 -3.14147 -0.00009 3.14153 3.14152 -0.00005 -0.08692 3.03954 3.11192 -0.04481 0.08692 -3.03962 -3.11192 0.04473 2.04168 -1.09994 -2.04154 1.10003 0.00008 -3.14154 2.48092 -0.73369 0.25110 -2.96351 -1.83559 1.23299 -2.48092 0.73369 -0.25110 2.96351 1.83558 -1.23300 -3.14136 -0.00013 1.04848 -2.09348 -1.04801 2.09322 0.00000 3.14157 -3.14157 0.00000 -3.14158 0.00002 -0.00001 3.14158 -0.10175 3.05644 3.11471 -0.01028 0.10174 -3.05636 -3.11472 0.01037 3.14158 -0.00002 0.00002 -3.14158 -0.99569 -3.09937 1.09692 2.12991 0.02623 -2.06067 -1.09771 3.09860 0.99490 2.05979 -0.02709 -2.13079 0.00001 -3.14159 -3.14158 0.00000 -0.00002 3.14158 3.14158 0.00000 0.00000 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.008594 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.947646e-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 R35 1 2 2 2 3 3 3 4 5 6 6 6 6 7 7 8 8 9 9 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 10 10 11 22 12 13 24 20 21 7 8 9 10 11 14 12 20 13 21 15 16 17 18 23 19 25 26 27 28 29 30 31 19 32 33 1.2539 1.3956 1.4199 1.0204 1.3973 1.3973 1.0199 1.1989 1.1989 1.5315 1.54 1.54 1.5891 1.4183 1.4009 1.3809 1.4293 1.3809 1.4293 1.4049 1.5093 1.5093 1.4186 1.0957 1.4174 1.095 1.1067 1.0996 1.1069 1.107 1.0997 1.1067 1.415 1.0948 1.0955 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 12 12 13 7 7 7 8 8 9 6 6 11 6 6 12 6 6 13 1 1 2 2 2 7 3 3 8 3 3 9 7 7 18 11 11 19 12 12 12 26 26 27 13 13 13 29 29 30 14 14 19 15 15 18 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 22 22 13 24 24 8 9 10 9 10 10 11 14 14 12 20 20 13 21 21 2 6 6 7 15 15 8 16 16 9 17 17 18 23 23 19 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 18 33 33 112.593 122.4669 124.94 123.1504 118.3841 118.3844 113.2157 113.2162 101.8986 109.9763 109.0692 109.0621 109.4804 130.301 120.2185 122.8079 117.2115 119.8498 122.8074 117.2109 119.8508 126.8892 126.3136 106.797 109.2308 128.8069 121.9623 119.6846 115.6278 124.6817 119.6854 115.6284 124.6803 118.8093 120.5392 120.6515 117.4125 121.7874 120.8001 111.2628 110.9763 110.5939 108.1914 107.8955 107.7864 110.5931 110.976 111.2636 107.7854 107.8961 108.1921 120.3523 119.9477 119.7 121.2451 119.1844 119.5706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 4 5 4 20 21 20 8 9 8 2 2 2 -1 -1 -2 178.8692 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 178.9649 180.2242 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 22 22 10 10 22 22 13 13 24 24 12 12 24 24 8 8 9 9 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 14 14 6 6 11 11 6 6 20 20 6 6 21 21 2 2 7 7 3 3 3 8 8 8 3 3 3 9 9 9 7 7 23 23 11 11 25 25 14 14 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 1 6 1 6 7 15 7 15 8 16 8 16 9 17 9 17 11 14 11 14 11 14 12 20 12 20 12 20 13 21 13 21 13 21 1 2 1 2 1 2 2 15 2 15 18 23 18 23 3 16 3 16 3 17 3 17 19 25 19 25 26 27 28 26 27 28 29 30 31 29 30 31 19 32 19 32 18 33 18 33 15 33 15 180.0782 -0.0498 0.0834 -180.0445 0.0315 180.0216 180.0261 0.0162 -4.9609 174.1944 178.371 -2.4737 4.9608 -174.1993 -178.3712 2.4688 116.9505 -63.0387 -117.0013 63.0095 -0.0294 -180.0186 142.046 -42.124 14.2895 -169.8806 -105.2703 70.5596 -142.0458 42.1253 -14.2896 169.8816 105.2745 -70.5543 -180.0803 0.0467 59.9808 -119.8922 -60.1439 119.9831 0.0023 180.0114 -180.0073 0.0019 -180.0082 -0.0083 0.0036 180.0035 -5.7836 175.1426 178.4924 -0.5814 5.7839 -175.137 -178.4933 0.5858 180.0049 0.0069 -0.0062 -180.0042 -57.0428 -177.5711 62.8551 122.0648 1.5365 -118.0373 -62.9054 177.5227 56.9933 117.9819 -1.5899 -122.1193 -0.0046 -180.0016 -180.0044 -0.0014 0.0052 180.0025 180.0032 0.0004 0.0001 180.0029 -180.0029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19739999999985 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,12,13,7,8,9,11,10,6,4,5,3,2,1/E:(1,2)(7,8)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:33O1NNN1N1CC3C3C3C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s2s6;s2s7;s3s8;s3s9;s7;s11;s12;s13;s14;s15s18;s4s8;s5s9;s2;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315078 0.000000 3.895940 5.096148 0.000000 4.577258 4.204053 4.828402 0.000000 4.577301 4.204131 4.828366 6.961932 0.000000 2.520368 2.418285 2.882996 3.534671 3.534704 0.000000 3.597495 2.328956 4.206281 3.599566 3.599620 1.518285 0.000000 3.079534 3.448001 2.408099 2.579955 4.908000 1.509019 2.524017 0.000000 3.079529 3.447995 2.408094 4.907975 2.579954 1.509012 2.524011 2.503928 0.000000 1.203898 1.419144 3.807418 3.961800 3.961856 1.582092 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85922 0.97444 0.81961 1.21137 1.02702 1.17778 0.31893 0.35254 0.28288 1.15915 0.83105 0.82491 0.74551 0.97188 1.16183 0.98447 0.11007 0.48244 0.15721 1.15909 0.83117 0.81943 0.76456 0.98816 0.96669 1.17273 0.16446 0.10494 0.47346 1.16033 0.82967 0.94341 0.75348 0.88219 1.02034 0.84498 0.18489 0.16755 0.22086 1.16033 0.82967 0.94341 0.75348 0.88210 1.02043 0.84499 0.18492 0.16752 0.22086 1.17422 0.81363 0.71666 0.66967 0.90285 0.86827 0.86888 -0.04087 0.04382 0.07997 1.17428 0.81380 0.74476 0.42897 0.87696 0.81912 0.93185 -0.19498 0.23865 -0.12713 1.17414 0.81402 0.73461 0.36730 0.90480 0.86350 0.90474 -0.14120 -0.07486 0.21963 1.17414 0.81402 0.73461 0.36728 0.90480 0.86349 0.90477 -0.14125 -0.07482 0.21963 1.17455 0.81383 0.78891 0.25901 0.83774 0.73403 0.91678 0.11477 0.15130 0.12342 1.17436 0.81390 0.76448 0.33053 0.95042 0.80498 0.83003 -0.13797 0.18487 0.01839 1.17440 0.81389 0.76180 0.35180 0.92193 0.84203 0.79092 0.05023 -0.03428 0.15937 1.17440 0.81389 0.76180 0.35172 0.92196 0.84201 0.79091 0.05015 -0.03423 0.15939 1.17434 0.81398 0.75227 0.54447 0.93723 0.75826 0.94060 0.11434 0.21891 0.14869 1.17428 0.81409 0.74589 0.52939 0.91612 0.80088 0.93692 0.07677 0.25204 0.11303 1.17413 0.81430 0.72200 0.72400 0.91913 0.90159 0.93955 0.20305 0.17557 0.22831 1.17413 0.81430 0.72200 0.72399 0.91906 0.90161 0.93960 0.20290 0.17555 0.22843 1.17435 0.81415 0.75274 0.51614 0.91207 0.77573 0.94123 -0.01763 0.24586 0.13043 1.17440 0.81411 0.75722 0.52831 0.94766 0.75148 0.91419 0.11599 0.23552 -0.03652 1.17450 0.81345 0.77846 0.31698 0.84642 0.92424 0.80886 0.24169 0.18108 0.21115 1.17450 0.81345 0.77846 0.31699 0.84637 0.92429 0.80886 0.24167 0.18104 0.21117 0.49247 0.19756 0.51805 0.23406 0.49535 0.19512 0.51800 0.23978 0.51118 0.26545 0.50331 0.22130 0.50314 0.22957 0.50314 0.22956 0.50331 0.22136 0.51119 0.26547 0.51869 0.25139 0.51781 0.25304 4.5072 -0.0005 -2.3365 5.0769 -84.2831 -146.5831 -117.6359 -0.0092 -13.6857 -0.0010 31.8843 -30.4157 -1.4685 -0.0092 -13.6857 -0.0010 34.6687 -0.0079 22.1322 60.3622 0.0193 -4.6804 -41.1204 0.0191 13.8340 0.0157 -2818.2717 -2584.9485 -981.8989 0.0189 -67.7525 0.0041 -0.1013 -30.4396 -0.0659 -885.3591 -666.9864 -516.4581 -0.0241 -20.4221 0.0246 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 0 264.19739999999985 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,12,13,7,8,9,11,10,6,4,5,3,2,1/E:(1,2)(7,8)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:33O1NNN1N1CC3C3C3C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s2s6;s2s7;s3s8;s3s9;s7;s11;s12;s13;s14;s15s18;s4s8;s5s9;s2;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370857 0.000000 3.928017 5.121175 0.000000 4.590184 4.230116 4.867003 0.000000 4.592630 4.233300 4.866469 7.110846 0.000000 2.541203 2.398900 2.911152 3.593694 3.594588 0.000000 3.647511 2.313901 4.232996 3.694628 3.696286 1.531536 0.000000 3.115165 3.474144 2.402152 2.628056 4.984788 1.540035 2.564530 0.000000 3.116179 3.474815 2.402159 4.984177 2.628077 1.540025 2.564528 2.522672 0.000000 1.253936 1.395594 3.868052 3.988286 3.989076 1.589106 2.423728 2.548738 2.548618 0.000000 3.551100 1.419897 5.318146 4.088201 4.091232 2.409520 1.418258 3.510926 3.511349 2.342303 0.000000 3.718844 4.669997 1.397281 3.532997 5.473175 2.565753 3.777278 1.380894 2.847239 3.521724 4.815589 0.000000 3.719663 4.670477 1.397278 5.473126 3.532236 2.565737 3.777272 2.847223 1.380894 3.521632 4.815885 2.457654 0.000000 5.013563 3.636234 4.805240 4.165870 4.167069 2.661534 1.400936 3.323240 3.323037 3.811711 2.444192 4.372349 4.372195 0.000000 4.864895 2.547560 6.632837 4.855641 4.859329 3.753734 2.468732 4.760850 4.761361 3.704817 1.404883 6.092768 6.093153 2.867099 0.000000 4.839146 5.901991 2.460598 3.712766 6.970216 3.983391 5.066147 2.560579 4.347905 4.794340 6.061737 1.509265 3.782500 5.528446 7.273969 0.000000 4.840332 5.902710 2.460603 6.970232 3.711147 3.983361 5.066146 4.347893 2.560561 4.794159 6.062194 3.782509 1.509263 5.528240 7.274609 4.894693 0.000000 6.019618 4.202139 6.222181 4.909138 4.911106 3.907690 2.427059 4.613067 4.613059 4.769428 2.798435 5.740718 5.740709 1.418639 2.468192 6.829230 6.829251 0.000000 5.952098 3.778707 6.996731 5.207552 5.210630 4.320846 2.808768 5.191650 5.191939 4.720445 2.411719 6.462871 6.463094 2.458341 1.417430 7.588720 7.589117 1.414993 0.000000 3.771508 3.689584 3.710916 1.198928 6.099560 2.535256 2.961062 1.429259 3.837914 3.155909 3.617722 2.431942 4.274824 3.579603 4.643532 2.951101 5.772770 4.601799 5.043539 0.000000 3.773161 3.690829 3.710928 6.098581 1.198927 2.535238 2.961060 3.837913 1.429259 3.155701 3.618535 4.274839 2.431953 3.579237 4.644573 5.772780 2.951091 4.601792 5.044135 5.029112 0.000000 2.699810 1.020432 5.984889 4.856932 4.861116 3.383428 3.292630 4.376001 4.377006 2.125542 2.171871 5.535211 5.535980 4.556714 2.896292 6.700766 6.701981 4.943404 4.274302 4.467641 4.469588 0.000000 5.479924 4.486852 4.408518 4.394718 4.394849 2.956810 2.173268 3.307312 3.306804 4.378494 3.441284 4.070750 4.070345 1.095688 3.962787 5.133872 5.133288 2.190427 3.453927 3.715727 3.714838 5.461618 0.000000 4.712243 6.099869 1.019928 5.612914 5.612081 3.929235 5.243575 3.313724 3.313731 4.806866 6.337324 2.085089 2.085090 5.746137 7.652002 2.577389 2.577403 7.164565 7.990466 4.514019 4.514032 6.932106 5.252792 0.000000 5.242179 2.876901 7.506578 5.505272 5.509489 4.596186 3.467016 5.609388 5.610057 4.217046 2.189371 6.954504 6.955027 3.962073 1.094978 8.112694 8.113572 3.461080 2.190326 5.409347 5.410724 2.832302 5.057761 8.525291 0.000000 5.787675 6.748201 2.749932 4.447861 7.341896 4.642141 5.615646 3.296498 4.793160 5.662232 6.754584 2.171187 4.063182 5.846817 7.913836 1.106679 4.971609 7.145224 8.063314 3.730553 6.168805 7.606670 5.258226 2.609875 8.823833 0.000000 5.084708 5.885834 3.393025 2.950370 7.521740 4.226732 5.100643 2.691026 4.922005 4.947918 5.987576 2.162259 4.606743 5.525156 7.097486 1.099649 5.844993 6.704561 7.394102 2.502144 6.334072 6.639030 5.222678 3.650420 7.894395 1.787125 0.000000 4.880348 6.324006 2.781116 4.403715 7.438869 4.575453 5.821629 3.267301 4.840478 5.113707 6.699994 2.162987 4.135782 6.442141 7.977760 1.106950 5.096405 7.760116 8.429462 3.691760 6.249555 7.028108 6.113070 2.646788 8.745311 1.789676 1.782761 0.000000 4.881091 6.324190 2.781479 7.439125 4.401302 4.575171 5.821338 4.840490 3.266970 5.113087 6.699988 4.136056 2.162976 6.441779 7.977911 5.096881 1.106950 7.759897 8.429469 6.249584 3.691190 7.028732 6.112527 2.647454 8.745634 5.241784 6.101193 5.056586 0.000000 5.086734 5.887049 3.393013 7.521379 2.948396 4.226715 5.100505 4.921955 2.691004 4.947967 5.988224 4.606712 2.162256 5.524516 7.098331 5.844934 1.099651 6.704223 7.394434 6.334008 2.502133 6.641027 5.221396 3.650422 7.895660 5.958643 6.732673 6.100864 1.782752 0.000000 5.788575 6.749062 2.749611 7.342098 4.446891 4.642335 5.616064 4.793166 3.296778 5.662191 6.755382 4.062981 2.171195 5.847178 7.914899 4.971214 1.106678 7.145863 8.064267 6.168816 3.731067 7.607935 5.258234 2.609274 8.825089 4.799115 5.958520 5.240598 1.789682 1.787133 0.000000 7.057170 5.295885 6.871418 5.595620 5.597172 4.827568 3.421494 5.398355 5.398242 5.814631 3.893141 6.416876 6.416781 2.182136 3.453688 7.411836 7.411724 1.094779 2.176184 5.355373 5.355157 6.033219 2.523769 7.755648 4.357376 7.591300 7.274622 8.405850 8.405575 7.273989 7.591866 0.000000 6.956877 4.700396 8.081575 6.054134 6.057424 5.414887 3.904256 6.258780 6.259115 5.745095 3.407012 7.533453 7.533722 3.446986 2.173411 8.619001 8.619489 2.175412 1.095538 6.017918 6.018617 5.052291 4.354713 9.070239 2.512366 9.071764 8.372649 9.476989 9.477071 8.373092 9.072843 2.498054 0.000000 0.4459202 0.3071168 0.2459523 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11325 NPrTT= 59130 LenC2= 10323 LenP2D= 34239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -909.562155347060 -909.662325546945 -0.100170199886 -909.748858141582 -0.086532594637 -909.270023149977 0.478834991606 -909.875936410019 -0.605913260042 -909.906536671321 -0.030600261302 -909.909812583563 -0.003275912242 -909.910082759129 -0.000270175566 -909.910118635014 -0.000035875885 -909.910121156853 -0.000002521839 -909.910154283014 -0.000033126162 -909.910154485731 -0.000000202716 -909.910154601826 -0.000000116095 -909.910154865981 -0.000000264155 -909.910154908738 -0.000000042756 -909.910154911543 -0.000000002805 -909.910154911633 -0.000000000090 -909.910154911727 -0.000000000095 -909.910154911715 0.000000000012 -909.910154912 19 9.063091708985e+02 -5.319749595261e+03 1.902728081177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77328357e+00 -1.87163767e-04 -9.19253890e-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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.057802824 -0.000015335 0.048583645 0.005189629 0.000002504 -0.026197335 -0.017463515 0.000002444 0.005676073 -0.045670192 -0.078383074 0.001920891 -0.045641152 0.078403852 0.001937233 -0.012078711 0.000000177 0.011755061 -0.004580352 -0.000002060 0.017796126 -0.001309839 -0.001217537 -0.004959684 -0.001308739 0.001221185 -0.004961557 -0.064619058 0.000013727 -0.031187963 0.015454188 -0.000003276 0.003833319 0.016337407 0.011304082 -0.004525877 0.016335195 -0.011319655 -0.004522834 0.001421576 0.000000761 -0.007988923 -0.003302890 0.000000183 0.002649150 0.002564985 -0.017508021 -0.000488142 0.002575106 0.017511356 -0.000481601 0.000920440 0.000001372 -0.012620072 -0.012086077 0.000001897 0.001943286 0.045641092 0.071167205 -0.001921118 0.045616439 -0.071190722 -0.001934913 -0.000542330 -0.000000978 0.009371943 0.003209228 -0.000000062 -0.003628360 0.000768681 0.000000003 -0.001349413 -0.004424833 0.000000153 0.005027738 0.002878688 0.004842763 -0.001863597 -0.001321606 0.001805054 0.001598812 0.000761000 0.000059959 0.001080530 0.000751339 -0.000057521 0.001072684 -0.001319452 -0.001795174 0.001594806 0.002877201 -0.004846739 -0.001859901 -0.002247794 0.000000834 -0.004242014 -0.003188475 0.000000645 -0.001107994 0.078403852 0.021493796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -909.927379047654 -909.927411778044 -0.000032730390 -909.927410894497 0.000000883546 -909.927412120158 -0.000001225661 -909.927412166717 -0.000000046559 -909.927412198859 -0.000000032142 -909.927412199325 -0.000000000466 -909.927412199473 -0.000000000148 -909.927412199492 -0.000000000019 -909.927412199 9 9.053973599563e+02 -5.285808693827e+03 1.886276658566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 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 V V V -18.754789 -14.074008 -14.052600 -14.012277 -14.012266 -10.014956 -9.992634 -9.992626 -9.968530 -9.961510 -9.955352 -9.955340 -9.948076 -9.948060 -9.928130 -9.928116 -9.923557 -9.918753 -9.917715 -9.917288 -9.910690 -0.968130 -0.926028 -0.891657 -0.835275 -0.834771 -0.789146 -0.774892 -0.771936 -0.710088 -0.686241 -0.681148 -0.680286 -0.644055 -0.603112 -0.587859 -0.574339 -0.561625 -0.539366 -0.506452 -0.495168 -0.471971 -0.453667 -0.448153 -0.445337 -0.427605 -0.413140 -0.410672 -0.407922 -0.398980 -0.398491 -0.394018 -0.371508 -0.366268 -0.361968 -0.361879 -0.347653 -0.346300 -0.331761 -0.322065 -0.318450 -0.312345 -0.302660 -0.300773 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0.816771 0.827153 0.829548 0.842167 0.853863 0.879695 0.894198 0.906129 0.906198 0.923750 0.941596 0.955399 0.955852 0.958201 0.995791 1.016959 1.043806 1.044198 1.052870 1.067702 1.071661 1.096855 1.106860 1.128628 1.152771 1.165741 1.197577 1.204030 1.211609 1.230893 1.251299 1.285134 1.306916 1.335151 1.391262 1.407549 1.446167 1.483394 1.511247 1.750589 22.284071 22.412321 22.442531 22.494415 22.543008 22.581862 22.592637 22.600113 22.623629 22.642118 22.665664 22.672114 22.703597 22.730867 22.760093 22.780956 31.473900 31.496252 31.506834 31.515879 41.561376 29.116992 22.044202 22.043710 22.047942 22.047942 15.955867 15.955438 15.956302 15.956017 15.954080 15.953711 15.955001 15.946707 15.947103 15.954916 15.955130 15.952087 15.954752 15.954557 15.956402 15.956070 2.446858 1.866751 2.053508 2.162202 2.180423 1.667166 1.647379 1.591717 1.592445 1.546138 1.572508 1.660079 1.615763 1.620426 1.530216 1.524357 1.646149 1.624697 1.381480 1.286549 1.623304 1.408290 1.424942 1.519883 1.137785 1.573494 1.346984 0.964262 1.280416 1.296854 1.167762 1.232825 2.035099 1.513961 1.424310 1.470026 1.140970 1.437677 1.335082 1.414071 1.438390 1.900078 1.909034 1.592505 1.558919 1.566047 1.412979 1.213572 2.189894 1.606716 1.780813 1.646855 1.766304 1.514160 1.854911 1.877706 1.878823 1.923817 1.267208 1.696984 1.433326 1.869242 1.182093 1.206479 1.322980 1.607444 1.240636 1.516911 1.379890 1.225735 1.434494 1.010054 1.328508 1.265914 1.266532 1.528161 1.148077 1.591722 1.597872 2.117119 1.566617 1.474950 1.732343 1.552522 1.794878 1.534368 1.375054 1.691704 1.650351 1.419508 1.972597 1.282795 1.389919 1.497373 1.289043 1.575124 1.945158 1.817700 1.682205 2.080442 1.733514 1.655970 1.912012 1.547115 1.784361 1.465797 1.890821 1.815027 1.849867 1.978176 2.006270 1.509852 2.359586 2.145015 1.475782 2.218568 1.601500 1.790653 1.901963 1.887291 1.416090 2.398055 1.651184 2.217715 2.651401 1.786658 2.208262 1.853447 2.288719 2.381523 1.953797 2.076151 2.641457 2.754971 2.173941 1.940344 2.586516 2.076347 2.456499 2.364470 2.438611 1.947472 2.120659 2.033830 2.187725 2.873712 2.043028 2.301881 2.215155 2.512978 2.488856 2.955728 2.838234 2.959022 2.965066 3.189221 3.054992 3.255806 3.020619 2.968156 3.005229 2.889052 3.145493 3.006438 2.864661 2.747380 2.903114 2.888481 2.576407 2.794190 2.725423 2.901958 2.982613 2.861038 3.102271 2.704798 2.791564 3.017128 2.656223 2.863207 2.946936 2.720369 2.819987 2.645006 2.853995 3.574621 3.936322 3.971025 3.478615 3.650958 3.786038 5.184186 57.409552 57.406068 57.411996 57.398895 57.405480 57.404363 57.393288 57.398417 57.410883 57.411421 57.397626 57.402709 57.395792 57.412420 57.393458 57.385520 80.071708 80.064044 80.057440 80.066873 105.841723 9.053973599563D+02 PT5380.200S 2018-03-25T20:21:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.156217 -0.428503 -0.444702 -0.007691 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225 226 227 228 229 230 231 232 233 234 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|V|V|V -18.75479 -14.07401 -14.05260 -14.01228 -14.01227 -10.01496 -9.99263 -9.99263 -9.96853 -9.96151 -9.95535 -9.95534 -9.94808 -9.94806 -9.92813 -9.92812 -9.92356 -9.91875 -9.91772 -9.91729 -9.91069 -0.96813 -0.92603 -0.89166 -0.83528 -0.83477 -0.78915 -0.77489 -0.77194 -0.71009 -0.68624 -0.68115 -0.68029 -0.64406 -0.60311 -0.58786 -0.57434 -0.56162 -0.53937 -0.50645 -0.49517 -0.47197 -0.45367 -0.44815 -0.44534 -0.42760 -0.41314 -0.41067 -0.40792 -0.39898 -0.39849 -0.39402 -0.37151 -0.36627 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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 1.13253 0.85914 0.97775 0.84428 1.18012 1.02697 1.16839 0.33128 0.36857 0.30803 1.15914 0.83106 0.82618 0.73872 0.97571 1.15851 0.98880 0.09618 0.47199 0.15774 1.15906 0.83119 0.81910 0.76160 0.99582 0.97651 1.17013 0.16581 0.04929 0.45800 1.16043 0.82962 0.95020 0.77653 0.86247 0.99848 0.84423 0.19831 0.17811 0.23876 1.16043 0.82962 0.95019 0.77656 0.86217 0.99880 0.84422 0.19841 0.17803 0.23876 1.17429 0.81366 0.71506 0.69463 0.88981 0.85045 0.86590 -0.04763 0.06474 0.07065 1.17430 0.81383 0.74460 0.44166 0.87429 0.81552 0.92752 -0.19425 0.23320 -0.13105 1.17420 0.81403 0.73500 0.40021 0.89640 0.85427 0.89433 -0.14754 -0.07986 0.23508 1.17420 0.81403 0.73499 0.40024 0.89639 0.85431 0.89433 -0.14747 -0.07979 0.23509 1.17457 0.81391 0.78667 0.27553 0.83640 0.72953 0.90242 0.11244 0.15988 0.12561 1.17436 0.81391 0.76410 0.33717 0.94987 0.80980 0.82575 -0.13964 0.18709 0.01226 1.17441 0.81392 0.76180 0.36578 0.91698 0.84141 0.78810 0.06286 -0.04170 0.17310 1.17441 0.81392 0.76180 0.36569 0.91701 0.84138 0.78812 0.06284 -0.04157 0.17309 1.17437 0.81400 0.75219 0.55798 0.93169 0.75384 0.93164 0.11168 0.22325 0.13954 1.17432 0.81412 0.74584 0.54046 0.90777 0.79562 0.93081 0.07586 0.25362 0.10655 1.17415 0.81429 0.72154 0.73075 0.91930 0.89910 0.92976 0.21872 0.18296 0.19547 1.17415 0.81429 0.72154 0.73073 0.91927 0.89915 0.92975 0.21867 0.18300 0.19547 1.17439 0.81417 0.75305 0.52834 0.90523 0.76920 0.93527 -0.01649 0.24910 0.13135 1.17443 0.81414 0.75729 0.53884 0.94244 0.74740 0.90597 0.11427 0.23897 -0.03207 1.17457 0.81351 0.78165 0.36000 0.82887 0.91253 0.79443 0.24739 0.17332 0.21294 1.17457 0.81351 0.78166 0.35996 0.82865 0.91274 0.79443 0.24761 0.17302 0.21294 0.48709 0.19401 0.51458 0.24297 0.49617 0.18435 0.51344 0.24890 0.50558 0.25665 0.50579 0.20848 0.50413 0.24609 0.50413 0.24605 0.50578 0.20849 0.50558 0.25669 0.51528 0.25657 0.51529 0.25661 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 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.197066 -0.404029 -0.386525 -0.037140 -0.037196 -0.091567 0.300399 0.223875 0.223704 0.083036 0.265328 0.143339 0.143306 -0.390186 -0.344965 -0.786043 -0.786023 -0.243601 -0.201675 -0.299203 -0.299081 0.318892 0.242453 0.319485 0.237659 0.237777 0.285734 0.249783 0.249824 0.285725 0.237731 0.228152 0.228099 0.00000 1.66690728e+00 -9.09619470e-04 -1.15719306e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2369 -0.0023 -2.9413 5.1577 -82.0641 -149.2892 -118.4856 -0.0141 -14.3934 0.0023 34.5489 -32.6762 -1.8727 -0.0141 -14.3934 0.0023 35.7378 -0.1313 10.6550 58.1229 0.0003 -6.6637 -41.5690 0.0087 9.4959 0.0267 -2861.7056 -2677.7627 -1007.2059 -0.1193 -65.8259 -0.3728 0.1314 -53.0426 0.1010 -913.7776 -670.6672 -540.4586 0.0025 -23.6304 -0.0157 0 -909.9274122 8.014E-9 4.196E-5 25.6862392,-24.2939505,-1.3922887,-0.0104806,-10.7011284,0.0016775 C01 [X(C16H12N4O1)] 1.6669073 -0.0009096 -1.1571931 @ -0.000054305 0.000098346 -0.000046465 -0.000020848 0.000077066 -0.000012612 0.000021791 -0.000007101 0.000009447 0.000007876 -0.000082854 0.000019634 -0.000050788 0.000046405 0.000020716 -0.000069327 0.000082241 -0.000034184 0.000017121 -0.000005479 0.000008218 0.000010633 -0.000062452 0.000028762 -0.000045066 0.000015266 0.000003454 0.000084671 -0.000264004 0.000063552 0.000023789 -0.000010267 0.000013088 0.000018013 -0.000004964 0.000033507 0.000017546 0.000032554 0.000029692 0.000028088 0.000008605 0.000002904 -0.000003911 0.000008852 -0.000003032 -0.000003694 0.000032512 -0.000015146 -0.000001946 -0.000029457 -0.000013278 -0.000017929 -0.000001527 0.000001694 0.000003234 -0.000004767 -0.000020125 -0.000037086 0.000115446 -0.000046970 0.000081162 -0.000046188 -0.000054518 -0.000009635 0.000001795 -0.000008534 -0.000005806 0.000000467 -0.000003051 0.000007365 0.000001490 -0.000000261 -0.000005356 0.000000423 -0.000011974 -0.000001034 -0.000011782 0.000009493 -0.000002648 -0.000000510 0.000002317 -0.000004066 -0.000002228 0.000013493 -0.000001811 0.000002181 0.000012200 0.000001041 -0.000001697 0.000001793 -0.000001240 0.000011477 0.000009855 0.000011924 0.000000164 -0.000008371 0.000002243 -0.000000015 -0.000005297 264.19739999999985 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,12,13,7,8,9,11,10,6,4,5,3,2,1/E:(1,2)(7,8)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:33O1NNN1N1CC3C3C3C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s2s6;s2s7;s3s8;s3s9;s7;s11;s12;s13;s14;s15s18;s4s8;s5s9;s2;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278076 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.19739999999985 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,12,13,7,8,9,11,10,6,4,5,3,2,1/E:(1,2)(7,8)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:33O1NNN1N1CC3C3C3C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s2s6;s2s7;s3s8;s3s9;s7;s11;s12;s13;s14;s15s18;s4s8;s5s9;s2;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23725.inp" -scrdir="/scratch/" chk=000278076-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 000278076 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000264 0.000043 0.007839 0.001810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.060710e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.2072503158 234 552 234 72 72 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 0 264.19739999999985 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,12,13,7,8,9,11,10,6,4,5,3,2,1/E:(1,2)(7,8)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:33O1NNN1N1CC3C3C3C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s2s6;s2s7;s3s8;s3s9;s7;s11;s12;s13;s14;s15s18;s4s8;s5s9;s2;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370857 0.000000 3.928018 5.121175 0.000000 4.590183 4.230116 4.867002 0.000000 4.592631 4.233301 4.866469 7.110846 0.000000 2.541204 2.398901 2.911152 3.593694 3.594588 0.000000 3.647511 2.313901 4.232997 3.694627 3.696287 1.531536 0.000000 3.115164 3.474144 2.402152 2.628055 4.984788 1.540035 2.564530 0.000000 3.116180 3.474816 2.402159 4.984177 2.628077 1.540025 2.564530 2.522672 0.000000 1.253935 1.395595 3.868052 3.988286 3.989076 1.589107 2.423729 2.548738 2.548619 0.000000 3.551099 1.419897 5.318146 4.088201 4.091233 2.409520 1.418257 3.510925 3.511350 2.342304 0.000000 3.718844 4.669997 1.397280 3.532997 5.473175 2.565753 3.777279 1.380895 2.847239 3.521725 4.815589 0.000000 3.719663 4.670477 1.397278 5.473126 3.532236 2.565738 3.777272 2.847223 1.380894 3.521632 4.815885 2.457654 0.000000 5.013563 3.636234 4.805240 4.165869 4.167070 2.661533 1.400935 3.323240 3.323038 3.811711 2.444192 4.372349 4.372195 0.000000 4.864895 2.547560 6.632837 4.855641 4.859330 3.753734 2.468732 4.760849 4.761361 3.704817 1.404883 6.092768 6.093153 2.867099 0.000000 4.839147 5.901991 2.460597 3.712766 6.970216 3.983391 5.066148 2.560580 4.347905 4.794341 6.061737 1.509265 3.782500 5.528446 7.273969 0.000000 4.840332 5.902711 2.460603 6.970232 3.711146 3.983361 5.066147 4.347893 2.560560 4.794159 6.062194 3.782509 1.509263 5.528240 7.274609 4.894693 0.000000 6.019618 4.202139 6.222180 4.909139 4.911106 3.907690 2.427059 4.613066 4.613059 4.769428 2.798435 5.740718 5.740709 1.418639 2.468192 6.829230 6.829251 0.000000 5.952098 3.778707 6.996731 5.207552 5.210631 4.320846 2.808768 5.191650 5.191940 4.720445 2.411719 6.462871 6.463094 2.458341 1.417430 7.588720 7.589117 1.414993 0.000000 3.771509 3.689583 3.710916 1.198927 6.099560 2.535256 2.961062 1.429260 3.837915 3.155909 3.617722 2.431942 4.274824 3.579603 4.643532 2.951102 5.772770 4.601799 5.043538 0.000000 3.773161 3.690830 3.710928 6.098582 1.198927 2.535239 2.961061 3.837913 1.429259 3.155701 3.618535 4.274840 2.431953 3.579237 4.644574 5.772780 2.951091 4.601792 5.044135 5.029112 0.000000 2.699810 1.020433 5.984890 4.856933 4.861116 3.383428 3.292630 4.376001 4.377007 2.125542 2.171871 5.535212 5.535980 4.556714 2.896292 6.700766 6.701982 4.943404 4.274303 4.467641 4.469588 0.000000 5.479924 4.486851 4.408518 4.394718 4.394849 2.956810 2.173267 3.307312 3.306804 4.378494 3.441283 4.070750 4.070345 1.095688 3.962787 5.133872 5.133288 2.190426 3.453927 3.715726 3.714839 5.461618 0.000000 4.712243 6.099869 1.019928 5.612913 5.612081 3.929235 5.243576 3.313724 3.313731 4.806866 6.337324 2.085089 2.085091 5.746137 7.652002 2.577388 2.577404 7.164565 7.990466 4.514019 4.514032 6.932106 5.252792 0.000000 5.242179 2.876901 7.506578 5.505272 5.509490 4.596186 3.467015 5.609387 5.610058 4.217046 2.189372 6.954504 6.955027 3.962073 1.094978 8.112694 8.113572 3.461080 2.190326 5.409346 5.410725 2.832302 5.057761 8.525291 0.000000 5.787675 6.748201 2.749932 4.447860 7.341896 4.642141 5.615646 3.296498 4.793160 5.662231 6.754584 2.171187 4.063182 5.846817 7.913835 1.106679 4.971609 7.145224 8.063314 3.730553 6.168805 7.606670 5.258226 2.609875 8.823833 0.000000 5.084708 5.885833 3.393024 2.950369 7.521739 4.226732 5.100643 2.691027 4.922005 4.947918 5.987575 2.162259 4.606743 5.525155 7.097486 1.099649 5.844993 6.704560 7.394101 2.502144 6.334072 6.639030 5.222677 3.650420 7.894394 1.787125 0.000000 4.880348 6.324006 2.781116 4.403715 7.438870 4.575453 5.821630 3.267302 4.840478 5.113708 6.699994 2.162988 4.135783 6.442141 7.977760 1.106950 5.096406 7.760116 8.429463 3.691761 6.249556 7.028109 6.113071 2.646788 8.745312 1.789677 1.782761 0.000000 4.881091 6.324190 2.781479 7.439124 4.401301 4.575170 5.821338 4.840489 3.266969 5.113086 6.699988 4.136056 2.162976 6.441778 7.977910 5.096881 1.106950 7.759897 8.429469 6.249584 3.691189 7.028731 6.112527 2.647454 8.745634 5.241784 6.101193 5.056586 0.000000 5.086734 5.887049 3.393012 7.521379 2.948396 4.226715 5.100506 4.921954 2.691003 4.947967 5.988224 4.606711 2.162255 5.524517 7.098332 5.844933 1.099650 6.704224 7.394434 6.334007 2.502133 6.641027 5.221396 3.650422 7.895661 5.958643 6.732672 6.100864 1.782750 0.000000 5.788576 6.749063 2.749611 7.342098 4.446891 4.642335 5.616065 4.793167 3.296778 5.662191 6.755382 4.062982 2.171195 5.847178 7.914900 4.971214 1.106678 7.145864 8.064268 6.168817 3.731067 7.607936 5.258234 2.609275 8.825090 4.799115 5.958521 5.240600 1.789682 1.787133 0.000000 7.057170 5.295885 6.871418 5.595620 5.597172 4.827568 3.421494 5.398355 5.398243 5.814632 3.893141 6.416876 6.416782 2.182136 3.453688 7.411837 7.411725 1.094779 2.176184 5.355372 5.355158 6.033220 2.523769 7.755648 4.357376 7.591300 7.274621 8.405851 8.405575 7.273990 7.591866 0.000000 6.956878 4.700396 8.081575 6.054135 6.057424 5.414887 3.904256 6.258780 6.259116 5.745096 3.407013 7.533453 7.533722 3.446986 2.173412 8.619001 8.619489 2.175412 1.095538 6.017918 6.018617 5.052292 4.354713 9.070239 2.512366 9.071764 8.372649 9.476990 9.477070 8.373092 9.072844 2.498053 0.000000 C16H12N4O 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 0 264.19739999999985 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,12,13,7,8,9,11,10,6,4,5,3,2,1/E:(1,2)(7,8)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:33O1NNN1N1CC3C3C3C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s2s6;s2s7;s3s8;s3s9;s7;s11;s12;s13;s14;s15s18;s4s8;s5s9;s2;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4459202 0.3071168 0.2459523 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= 11325 NPrTT= 59130 LenC2= 10323 LenP2D= 34239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -909.591515676983 -909.675192335593 -0.083676658610 -909.745839392035 -0.070647056441 -909.302267433995 0.443571958040 -909.900977437834 -0.598710003840 -909.922240582092 -0.021263144258 -909.926635839757 -0.004395257664 -909.927436871795 -0.000801032038 -909.927503793454 -0.000066921659 -909.927507841444 -0.000004047990 -909.927429011384 0.000078830059 -909.927428993284 0.000000018100 -909.927429506106 -0.000000512822 -909.927429648791 -0.000000142685 -909.927429730010 -0.000000081219 -909.927429739841 -0.000000009831 -909.927429740357 -0.000000000517 -909.927429740404 -0.000000000047 -909.927429740414 -0.000000000010 -909.927429740398 0.000000000016 -909.927429740 20 9.053972514959e+02 -5.285808467160e+03 1.886276535608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499971. 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= 27495 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= 1.17D-14 1.00D-09 XBig12= 6.18D+02 1.30D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 4.34D+02 5.59D+00. 99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.33D+00 1.99D-01. 99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 3.93D-03 6.66D-03. 83 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.02D-06 9.93D-05. 25 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.13D-11 7.59D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 7.63D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 507 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.123 0.008 186.639 1.900 -0.011 155.470 525.818 0.029 359.981 2.340 -0.051 316.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3103.300S 2018-03-25T20:34:44.000+02:00 -18.75479 -14.07401 -14.05260 -14.01228 -14.01227 -10.01496 -9.99264 -9.99263 -9.96853 -9.96151 -9.95535 -9.95534 -9.94808 -9.94806 -9.92813 -9.92812 -9.92356 -9.91876 -9.91772 -9.91729 -9.91069 -0.96813 -0.92603 -0.89166 -0.83528 -0.83477 -0.78915 -0.77489 -0.77194 -0.71009 -0.68624 -0.68115 -0.68029 -0.64406 -0.60311 -0.58786 -0.57434 -0.56163 -0.53937 -0.50645 -0.49517 -0.47197 -0.45367 -0.44815 -0.44534 -0.42760 -0.41314 -0.41067 -0.40792 -0.39898 -0.39849 -0.39402 -0.37151 -0.36627 -0.36197 -0.36188 -0.34765 -0.34630 -0.33176 -0.32207 -0.31845 -0.31235 -0.30266 -0.30077 -0.29768 -0.29045 -0.27897 -0.24572 -0.23471 -0.23053 -0.20214 -0.19378 -0.09592 -0.06137 -0.04694 -0.03976 -0.02932 -0.01342 -0.00553 0.01751 0.03143 0.05863 0.06164 0.07458 0.08175 0.08808 0.09317 0.10110 0.10470 0.10920 0.12205 0.12887 0.13082 0.13389 0.14339 0.14402 0.15301 0.15634 0.16333 0.16727 0.18218 0.18433 0.19164 0.20288 0.21141 0.21646 0.22119 0.22338 0.22547 0.23349 0.23839 0.24698 0.26190 0.26710 0.27483 0.27596 0.28549 0.29048 0.30010 0.30558 0.31510 0.31634 0.32667 0.33484 0.33656 0.33923 0.34821 0.35277 0.35570 0.37248 0.37690 0.39380 0.40394 0.40878 0.40930 0.41568 0.41712 0.42398 0.43227 0.43779 0.44771 0.45225 0.45532 0.46700 0.47392 0.47628 0.48393 0.50077 0.50324 0.51470 0.52612 0.54322 0.54649 0.54913 0.55601 0.57858 0.59408 0.60929 0.61484 0.61527 0.61926 0.64976 0.65593 0.66909 0.67117 0.68256 0.69544 0.71585 0.75905 0.77101 0.79251 0.79792 0.80805 0.81677 0.82715 0.82954 0.84217 0.85386 0.87969 0.89420 0.90613 0.90620 0.92375 0.94160 0.95540 0.95585 0.95820 0.99579 1.01695 1.04381 1.04420 1.05287 1.06770 1.07166 1.09685 1.10686 1.12862 1.15277 1.16574 1.19758 1.20403 1.21160 1.23089 1.25129 1.28513 1.30692 1.33514 1.39126 1.40755 1.44617 1.48340 1.51124 1.75059 22.28407 22.41232 22.44253 22.49441 22.54301 22.58186 22.59264 22.60011 22.62363 22.64212 22.66566 22.67211 22.70360 22.73086 22.76009 22.78095 31.47390 31.49625 31.50683 31.51588 41.56137 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 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.197053 -0.404043 -0.386504 -0.037137 -0.037195 -0.091661 0.300348 0.223910 0.223740 0.083055 0.265356 0.143328 0.143296 -0.390167 -0.344969 -0.786044 -0.786024 -0.243600 -0.201658 -0.299206 -0.299083 0.318894 0.242455 0.319482 0.237663 0.237777 0.285732 0.249784 0.249825 0.285722 0.237730 0.228153 0.228096 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 21 O N N N N C C C C C C C C C C C C C C C C -0.197053 -0.085149 -0.067022 -0.037137 -0.037195 -0.091661 0.300348 0.223910 0.223740 0.083055 0.265356 0.143328 0.143296 -0.147712 -0.107306 -0.012752 -0.012746 -0.015447 0.026438 -0.299206 -0.299083 0.00000 1.68502456e+00 -9.08443260e-04 -1.13061293e+00 2.52123151e+02 8.43965881e-03 1.86638682e+02 1.89991534e+00 -1.14508832e-02 1.55470435e+02 -4.6261 -3.5990 0.0002 0.0003 0.0004 5.5071 24.8034 47.4332 67.2118 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 24.7291 47.4320 67.1996 80.6675 86.8947 99.5338 104.7092 111.3381 115.2176 159.6400 193.2040 213.4550 224.2014 277.8617 282.0285 297.7145 316.3210 343.0599 376.9148 417.3305 431.3273 456.4441 475.7097 476.4242 511.1967 519.1152 531.7415 543.6521 571.8263 577.3260 612.9546 628.1005 632.5229 660.9178 664.0618 671.9162 697.0796 750.6242 760.9385 847.7241 857.5773 880.8050 881.3819 907.5495 942.9629 967.0039 981.2966 1020.7330 1033.3463 1044.9827 1046.2839 1051.4782 1079.9015 1128.6698 1171.9215 1180.7477 1199.8318 1222.3560 1229.9840 1241.1918 1276.8940 1302.6729 1324.3683 1341.0187 1403.5798 1406.2907 1416.1113 1450.6363 1461.6894 1462.2048 1471.5962 1471.6792 1475.6628 1497.4296 1613.1908 1631.2643 1636.9335 1661.9354 1673.4782 2155.8842 2157.7572 2979.9492 2980.3948 3054.5728 3054.8327 3121.3488 3121.4721 3131.7261 3138.8789 3152.7297 3169.5383 3565.2854 3570.9089 7.4112 5.5771 4.7125 2.0600 1.7556 1.6008 1.8046 5.4776 10.5202 6.5037 3.5706 7.1276 4.3087 2.8453 6.2947 8.2152 4.2065 7.0452 4.5896 4.7791 6.6686 3.6393 5.2929 8.8636 4.2315 2.1961 2.3918 4.1707 1.8916 4.5187 6.7892 3.8411 2.6794 5.9087 6.6491 6.5792 4.5750 2.1257 1.9071 5.7638 1.8043 3.3589 4.6708 8.0781 1.4335 1.7490 1.3234 2.1147 2.0948 1.5833 1.5051 2.6020 3.0944 2.1950 1.1122 3.1596 7.3123 11.1630 4.1879 1.9835 1.9766 1.9927 5.3927 2.0477 1.2333 1.2856 3.7676 1.3151 1.9422 1.2954 1.0440 1.0459 3.0163 1.8154 6.9434 7.2350 4.2600 8.2057 10.1823 12.6266 12.6181 1.0395 1.0395 1.0979 1.0979 1.0966 1.0965 1.0861 1.0899 1.0948 1.1003 1.0778 1.0794 0.0027 0.0074 0.0125 0.0079 0.0078 0.0093 0.0117 0.0400 0.0823 0.0977 0.0785 0.1913 0.1276 0.1294 0.2950 0.4290 0.2480 0.4885 0.3842 0.4904 0.7310 0.4467 0.7057 1.1854 0.6515 0.3487 0.3984 0.7263 0.3644 0.8874 1.5029 0.8928 0.6316 1.5207 1.7275 1.7501 1.3098 0.7057 0.6506 2.4404 0.7818 1.5354 2.1378 3.9201 0.7510 0.9636 0.7508 1.2981 1.3179 1.0187 0.9708 1.6950 2.1262 1.6475 0.9000 2.5954 6.2022 9.8271 3.7329 1.8004 1.8988 1.9923 5.5728 2.1696 1.4315 1.4979 4.4516 1.6305 2.4449 1.6318 1.3321 1.3346 3.8699 2.3984 10.6462 11.3432 6.7254 13.3535 16.8011 34.5770 34.6137 5.4389 5.4405 6.0353 6.0366 6.2945 6.2948 6.2760 6.3268 6.4112 6.5128 8.0720 8.1093 10.7204 5.9244 0.0913 0.0434 0.4421 0.0059 0.3967 0.0000 4.1781 0.9848 2.3844 3.9880 0.7556 1.2769 0.3461 2.1226 1.8451 1.7763 0.0239 2.5207 2.2255 7.1190 0.0909 2.7484 12.8145 38.3600 32.9912 0.0849 26.8639 7.7953 4.8625 6.2639 26.3923 5.9044 1.6283 6.7772 30.6255 24.9786 62.2545 2.4346 3.1831 0.1933 5.3481 5.2977 1.5080 3.3550 0.1193 4.3516 9.9996 0.0064 5.5500 0.0070 13.1917 11.6643 2.5409 86.7970 2.5193 8.7477 26.7282 19.9353 7.3978 25.3447 11.4183 18.5404 46.7615 14.0932 2.3538 242.1375 22.6708 28.2368 0.4712 29.8946 61.3767 223.7907 3.8925 90.2546 31.4162 96.6089 359.5322 84.0965 25.3460 1.6711 42.8511 0.0004 21.6665 4.2699 2.5408 1.1702 5.6914 20.8440 23.9366 70.0166 43.1356 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.00 0.05 -0.06 0.00 -0.04 -0.04 0.00 -0.21 0.05 -0.01 0.34 0.05 0.01 0.34 0.01 0.00 0.03 0.03 0.00 -0.02 0.01 0.00 0.05 0.01 0.00 0.05 -0.05 0.00 0.02 -0.01 0.00 -0.06 -0.02 0.00 -0.10 -0.02 0.00 -0.10 0.08 0.00 -0.04 0.00 0.00 -0.11 -0.04 0.00 -0.15 -0.04 0.00 -0.15 0.09 0.00 -0.09 0.05 0.00 -0.13 0.03 -0.01 0.20 0.03 0.01 0.20 -0.09 0.00 -0.05 0.11 0.00 -0.01 -0.06 0.00 -0.34 -0.04 0.00 -0.14 -0.14 -0.03 -0.20 -0.03 -0.01 -0.06 0.04 0.02 -0.23 0.04 -0.02 -0.23 -0.03 0.01 -0.06 -0.14 0.03 -0.20 0.13 0.00 -0.11 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