Gaussian 09 GINC-KIMIK2023 CBGUSER 000206428 EM64L-G09RevD.01 14-Nov-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 275.6256999999998 0 1 AuxInfo=1/0/N:14,13,19,16,20,12,11,15,7,10,18,8,6,9,17,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31ClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s1s15;s16;s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4309.inp" -scrdir="/scratch/" chk=000206428.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 000206428 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 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 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 1 2 2 3 4 4 4 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 19 19 20 18 17 31 17 5 6 7 9 8 11 10 21 22 9 12 17 15 16 13 23 14 24 14 25 26 18 27 19 28 20 20 29 30 1.726 1.3737 0.9977 1.213 1.35 1.4147 1.4781 1.3637 1.4321 1.41 1.5111 1.1166 1.1222 1.447 1.4089 1.4626 1.4014 1.4027 1.3819 1.0856 1.3813 1.0926 1.4245 1.0907 1.0899 1.3964 1.0891 1.3979 1.0926 1.3965 1.3987 1.0909 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 6 4 4 4 8 4 4 4 10 10 21 6 6 9 5 5 8 7 7 15 6 6 13 8 8 14 11 11 14 12 12 13 10 10 18 10 10 19 2 2 3 1 1 15 16 16 20 18 18 19 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 6 7 7 9 8 11 11 10 21 22 21 22 22 9 12 12 8 17 17 15 16 16 13 23 23 14 24 24 14 25 25 13 26 26 18 27 27 19 28 28 3 9 9 15 20 20 20 29 29 19 30 30 111.6398 111.7975 120.7455 127.342 107.5208 105.5255 132.6947 121.7782 111.2172 108.3446 109.1839 111.8275 109.7764 106.3403 105.1275 119.9616 134.9108 110.0099 125.5236 124.4663 119.7213 120.0174 120.2565 116.8323 120.9344 122.2305 117.9386 119.3478 122.7136 121.8908 119.8538 118.2552 121.5972 120.0707 118.3321 118.4215 121.2781 120.3003 120.1066 119.8799 120.0122 119.4859 112.7845 127.7292 118.7291 118.9716 122.2993 120.4343 119.8328 119.7329 118.4813 120.693 120.8256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 31 31 6 7 5 5 7 7 5 5 5 6 6 6 4 4 4 4 11 11 4 4 8 8 4 4 21 21 22 22 6 6 12 12 6 6 9 9 5 5 8 8 7 7 16 16 7 7 15 15 6 6 23 23 8 8 24 24 11 11 25 25 10 10 27 27 10 10 28 28 1 1 15 15 16 16 29 29 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 5 5 6 6 6 6 7 7 7 7 7 7 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 9 9 9 9 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 9 9 9 8 11 8 11 10 21 22 10 21 22 8 17 9 12 9 12 13 23 13 23 15 16 15 16 15 16 5 17 5 17 14 24 14 24 2 3 2 3 18 27 18 27 19 28 19 28 14 25 14 25 13 26 13 26 12 26 12 26 1 20 1 20 20 29 20 29 19 30 19 30 18 30 18 30 0.3668 -179.8342 1.387 177.764 -1.376 179.1 -177.459 3.017 -103.8356 132.8706 17.454 71.9321 -51.3616 -166.7783 -0.8295 178.9832 0.7948 -179.1381 -179.6167 0.4504 179.1327 -1.4677 -0.3278 179.0717 -118.8398 61.9545 2.4378 -176.7679 120.2179 -58.9879 -0.0074 -179.8225 179.9105 0.0954 -0.232 179.7495 179.8595 -0.159 1.9382 -178.283 -178.2752 1.5035 -179.0478 0.821 0.1561 -179.9751 179.2481 -1.1638 0.0466 179.6347 0.008 179.8547 -179.3832 0.4636 -0.0816 -179.9672 179.9376 0.052 0.2011 -179.9114 -179.648 0.2395 179.8822 -0.2186 0.0121 179.9112 -0.1964 179.7838 -179.7839 0.1963 179.972 0.0474 0.0731 -179.8515 0.1368 -179.9387 -179.8434 0.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9360 LenP2D= 30390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.77D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00643 0.01171 0.01251 0.01479 0.01537 0.01707 0.01724 0.01918 0.01972 0.02018 0.02041 0.02056 0.02066 0.02100 0.02103 0.02109 0.02111 0.02122 0.02129 0.02139 0.02163 0.02173 0.02209 0.04244 0.04940 0.06017 0.06379 0.10208 0.13242 0.14585 0.15770 0.15980 0.16000 0.16000 0.16001 0.16005 0.16013 0.16209 0.17437 0.21481 0.22006 0.22074 0.22530 0.23115 0.23552 0.24366 0.24650 0.24996 0.25000 0.25036 0.25148 0.25800 0.30294 0.30535 0.31529 0.32010 0.32289 0.34511 0.34517 0.34704 0.34732 0.34766 0.34835 0.34845 0.34898 0.35367 0.36532 0.36935 0.38758 0.40782 0.41464 0.41784 0.41855 0.42769 0.43778 0.44824 0.45535 0.46059 0.46756 0.47409 0.47817 0.48641 0.50117 0.51446 0.53018 0.90039 RFO step: Lambda=-2.37205710D-07. 1 2 3 0.00183208 0.00000184 0.00000000 0.00000106 0.00000011 0.00000011 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 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 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 3.45027 2.64247 1.88145 2.38040 2.62057 2.64406 2.77505 2.58872 2.71015 2.67330 2.88705 2.08927 2.08566 2.73408 2.68229 2.77282 2.67455 2.67891 2.65813 2.06735 2.65753 2.06570 2.70309 2.07025 2.06974 2.66143 2.06993 2.66611 2.07058 2.65769 2.67488 2.06932 2.06657 1.88582 1.96139 2.07927 2.24236 1.84001 1.85068 2.29423 2.13826 1.97918 1.90297 1.83790 1.92566 1.93061 1.88342 1.83074 2.09304 2.35940 1.94190 2.14580 2.19549 2.09217 2.10290 2.08779 2.03509 2.13073 2.11727 2.05662 2.09458 2.13199 2.12351 2.08132 2.07835 2.11984 2.08857 2.07477 2.07855 2.10854 2.09609 2.09730 2.08705 2.09883 2.12908 1.98547 2.16863 2.07189 2.07839 2.13290 2.10707 2.09553 2.08058 2.06275 2.10608 2.11436 0.00490 -3.13821 0.00744 3.13176 -0.01039 3.13666 -3.13272 0.01433 -1.87875 2.25157 0.23440 1.24245 -0.91042 -2.92758 -0.00142 3.13651 0.00875 -3.13188 -3.13769 0.00486 3.13066 -0.02530 -0.00472 3.12252 -2.28613 0.88307 -0.14577 3.02344 1.93692 -1.17706 -0.00469 3.14069 3.13573 -0.00208 -0.00133 3.14028 3.14157 0.00000 0.01140 -3.13175 -3.13440 0.00564 -3.11268 0.02664 0.00155 3.14086 3.11662 -0.02825 0.00257 3.14088 0.00129 3.13852 -3.12606 0.01117 -0.00200 -3.14095 3.13958 0.00063 0.00207 3.14104 -3.13517 0.00380 -3.14001 -0.00396 0.00384 3.13989 -0.00444 3.13998 3.14045 0.00169 3.13816 -0.00198 0.00213 -3.13801 0.00211 -3.14095 3.14089 -0.00217 -0.00004 0.00014 0.00004 0.00018 -0.00011 0.00006 -0.00002 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00006 -0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00004 -0.00006 0.00000 0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00001 0.00003 0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00013 -0.00001 0.00017 0.00002 -0.00001 -0.00006 0.00000 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 0.00005 0.00009 0.00002 0.00009 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00006 0.00005 0.00000 0.00004 -0.00002 0.00001 0.00003 -0.00023 0.00001 0.00002 -0.00003 -0.00005 0.00002 -0.00010 0.00008 0.00010 0.00001 -0.00002 -0.00013 -0.00005 0.00009 -0.00003 0.00000 0.00004 0.00005 -0.00008 0.00003 -0.00009 0.00012 -0.00004 -0.00005 0.00009 -0.00004 -0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00012 -0.00007 -0.00005 -0.00004 0.00005 -0.00001 0.00010 0.00001 -0.00011 0.00008 0.00005 -0.00013 0.00003 0.00003 -0.00006 0.00006 -0.00007 0.00001 0.00016 -0.00006 0.00030 0.00045 -0.00028 -0.00004 -0.00045 -0.00021 -0.00043 -0.00034 -0.00044 -0.00026 -0.00017 -0.00027 -0.00020 -0.00009 0.00014 0.00017 -0.00007 -0.00004 -0.00026 -0.00018 0.00001 0.00009 -0.00170 -0.00154 -0.00171 -0.00155 -0.00172 -0.00156 0.00004 -0.00008 0.00001 -0.00011 0.00004 0.00000 0.00008 0.00004 0.00005 -0.00018 0.00017 -0.00005 0.00016 0.00019 0.00000 0.00003 -0.00019 -0.00003 -0.00003 0.00013 0.00002 0.00007 -0.00006 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00007 -0.00007 0.00008 0.00002 0.00005 -0.00001 0.00004 0.00005 -0.00012 -0.00011 -0.00008 -0.00010 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00027 0.00029 0.00009 0.00014 -0.00028 0.00019 -0.00005 -0.00003 -0.00004 -0.00010 0.00002 -0.00001 -0.00001 0.00008 -0.00002 -0.00008 -0.00004 -0.00001 0.00011 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-0.00024 0.00042 0.00029 -0.00006 -0.00006 0.00020 0.00019 0.00008 0.00009 0.00022 0.00022 -0.00004 -0.00008 0.00007 0.00003 -0.00003 -0.00006 0.00002 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00005 0.00005 0.00008 0.00008 -0.00008 0.00042 0.00009 0.00031 -0.00026 0.00018 -0.00010 -0.00003 -0.00007 -0.00011 0.00006 -0.00005 -0.00001 0.00009 0.00001 -0.00005 -0.00004 0.00003 0.00020 0.00000 0.00015 -0.00003 -0.00008 0.00001 0.00003 0.00002 0.00013 0.00008 -0.00001 0.00016 -0.00015 0.00001 0.00007 -0.00032 0.00004 0.00019 -0.00022 0.00003 -0.00004 -0.00020 0.00025 0.00013 -0.00005 -0.00005 -0.00013 -0.00013 0.00025 -0.00002 -0.00007 0.00009 0.00000 -0.00005 0.00005 -0.00026 0.00031 -0.00005 -0.00015 0.00027 -0.00012 -0.00008 0.00014 -0.00005 -0.00003 -0.00001 0.00005 0.00010 -0.00006 -0.00004 0.00034 -0.00022 -0.00012 -0.00014 0.00016 -0.00002 -0.00013 0.00018 -0.00005 0.00027 0.00017 -0.00044 0.00007 0.00007 -0.00014 0.00022 -0.00018 -0.00004 0.00016 0.00003 -0.00055 0.00021 0.00124 0.00069 0.00039 -0.00016 0.00024 0.00036 0.00012 0.00114 0.00125 0.00102 -0.00038 0.00004 -0.00136 -0.00061 -0.00088 -0.00013 0.00074 0.00028 0.00012 -0.00034 -0.00280 -0.00270 -0.00287 -0.00277 -0.00273 -0.00263 0.00111 0.00068 0.00019 -0.00024 0.00010 -0.00019 0.00112 0.00083 0.00034 0.00021 0.00082 0.00069 0.00020 0.00012 0.00011 0.00003 -0.00019 -0.00008 -0.00008 0.00003 -0.00009 -0.00017 0.00036 0.00028 -0.00007 -0.00008 0.00023 0.00022 0.00007 0.00007 0.00014 0.00015 0.00005 -0.00006 0.00013 0.00002 0.00001 -0.00002 -0.00010 -0.00013 -0.00012 -0.00014 -0.00001 -0.00004 0.00004 0.00006 0.00006 0.00009 3.45019 2.64289 1.88153 2.38071 2.62031 2.64424 2.77495 2.58870 2.71008 2.67319 2.88711 2.08922 2.08565 2.73417 2.68230 2.77277 2.67451 2.67895 2.65833 2.06735 2.65768 2.06568 2.70301 2.07026 2.06977 2.66145 2.07006 2.66619 2.07056 2.65785 2.67473 2.06933 2.06664 1.88550 1.96144 2.07947 2.24214 1.84004 1.85064 2.29403 2.13850 1.97931 1.90292 1.83785 1.92553 1.93048 1.88366 1.83072 2.09297 2.35949 1.94189 2.14575 2.19554 2.09191 2.10321 2.08774 2.03494 2.13100 2.11715 2.05654 2.09472 2.13193 2.12347 2.08130 2.07840 2.11994 2.08851 2.07473 2.07890 2.10831 2.09598 2.09716 2.08721 2.09881 2.12894 1.98566 2.16858 2.07215 2.07857 2.13246 2.10715 2.09560 2.08044 2.06297 2.10590 2.11432 0.00506 -3.13818 0.00689 3.13197 -0.00916 3.13734 -3.13234 0.01417 -1.87851 2.25192 0.23452 1.24358 -0.90916 -2.92656 -0.00180 3.13655 0.00739 -3.13250 -3.13857 0.00473 3.13140 -0.02501 -0.00460 3.12218 -2.28893 0.88038 -0.14864 3.02067 1.93419 -1.17969 -0.00358 3.14137 3.13592 -0.00232 -0.00123 3.14009 -3.14049 0.00083 0.01174 -3.13154 -3.13357 0.00633 -3.11247 0.02676 0.00165 3.14089 3.11643 -0.02833 0.00249 3.14091 0.00120 3.13835 -3.12570 0.01145 -0.00207 -3.14103 3.13980 0.00085 0.00213 3.14111 -3.13503 0.00395 -3.13996 -0.00402 0.00397 3.13991 -0.00443 3.13997 3.14035 0.00157 3.13804 -0.00212 0.00212 -3.13804 0.00214 -3.14089 3.14095 -0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000028 0.008075 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.751182e-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 1 2 2 3 4 4 4 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 19 19 20 18 17 31 17 5 6 7 9 8 11 10 21 22 9 12 17 15 16 13 23 14 24 14 25 26 18 27 19 28 20 20 29 30 1.8258 1.3983 0.9956 1.2597 1.3867 1.3992 1.4685 1.3699 1.4342 1.4147 1.5278 1.1056 1.1037 1.4468 1.4194 1.4673 1.4153 1.4176 1.4066 1.094 1.4063 1.0931 1.4304 1.0955 1.0953 1.4084 1.0954 1.4108 1.0957 1.4064 1.4155 1.095 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 17 5 5 6 4 4 4 8 4 4 4 10 10 21 6 6 9 5 5 8 7 7 15 6 6 13 8 8 14 11 11 14 12 12 13 10 10 18 10 10 19 2 2 3 1 1 15 16 16 20 18 18 19 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 6 7 7 9 8 11 11 10 21 22 21 22 22 9 12 12 8 17 17 15 16 16 13 23 23 14 24 24 14 25 25 13 26 26 18 27 27 19 28 28 3 9 9 15 20 20 20 29 29 19 30 30 108.0498 112.3796 119.1336 128.478 105.4248 106.0363 131.4499 122.5131 113.3984 109.0321 105.3036 110.3322 110.6159 107.9118 104.8937 119.9225 135.1838 111.2624 122.9451 125.7921 119.8725 120.4872 119.6215 116.6021 122.0821 121.3105 117.8356 120.0105 122.1539 121.668 119.2507 119.0809 121.458 119.6662 118.8756 119.0924 120.8102 120.0973 120.1665 119.5789 120.2543 121.9873 113.7592 124.2535 118.7103 119.083 122.2059 120.7263 120.065 119.2086 118.1867 120.6695 121.1437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 6 7 5 5 7 7 5 5 5 6 6 6 4 4 4 4 11 11 4 4 8 8 4 4 21 21 22 22 6 6 12 12 6 6 9 9 5 5 8 8 7 7 16 16 7 7 15 15 6 6 23 23 8 8 24 24 11 11 25 25 10 10 27 27 10 10 28 28 1 1 15 15 16 16 29 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 5 5 6 6 6 6 7 7 7 7 7 7 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 9 9 9 9 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 9 9 9 8 11 8 11 10 21 22 10 21 22 8 17 9 12 9 12 13 23 13 23 15 16 15 16 15 16 5 17 5 17 14 24 14 24 2 3 2 3 18 27 18 27 19 28 19 28 14 25 14 25 13 26 13 26 12 26 12 26 1 20 1 20 20 29 20 29 19 30 19 30 18 30 18 0.2807 -179.8061 0.426 179.4369 -0.5955 179.7171 -179.4919 0.8208 -107.6447 129.0052 13.4303 71.1869 -52.1631 -167.738 -0.0815 179.7089 0.5015 -179.4436 -179.7764 0.2785 179.3734 -1.4494 -0.2702 178.9069 -130.9855 50.5964 -8.3518 173.2301 110.9775 -67.4406 -0.2686 179.9483 179.6639 -0.1193 -0.0764 179.9246 -180.001 -0.0001 0.6531 -179.436 -179.5877 0.3232 -178.3432 1.5264 0.0886 179.9583 178.5691 -1.6188 0.147 179.9592 0.0737 179.8239 -179.1103 0.6399 -0.1145 -179.9631 179.8845 0.0359 0.1185 179.9682 -179.6322 0.2176 -179.9092 -0.2267 0.2203 179.9027 -0.2546 179.9078 179.9345 0.0969 179.8033 -0.1133 0.1219 -179.7946 0.1207 -179.9632 179.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.6256999999998 AuxInfo=1/0/N:14,13,19,16,20,12,11,15,7,10,18,8,6,9,17,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31ClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s1s15;s16;s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.860442 0.000000 10.273387 2.235800 0.000000 6.140308 4.111338 4.588590 0.000000 7.266092 2.791647 3.642056 1.349977 0.000000 6.288733 4.613675 4.381736 1.414695 2.289569 0.000000 5.207850 5.197807 5.997784 1.478115 2.459162 2.592868 0.000000 7.575794 3.736761 3.032956 2.266445 2.302985 1.432079 3.712887 0.000000 8.059378 2.362729 2.404623 2.188708 1.363665 2.286084 3.596855 1.446987 0.000000 3.988731 5.989254 6.743810 2.466736 3.388795 3.252496 1.511064 4.403941 4.413183 0.000000 5.754036 5.994082 5.510596 2.587400 3.673090 1.409994 3.270846 2.483085 3.640103 3.636216 0.000000 8.304705 4.614813 3.203269 3.605127 3.694919 2.459883 4.991864 1.408867 2.637654 5.566412 2.878342 0.000000 6.672591 6.523696 5.555319 3.758185 4.616025 2.378378 4.625985 2.787982 4.196367 4.940410 1.381887 2.449370 0.000000 7.892748 5.944778 4.574687 4.154545 4.626794 2.771345 5.334478 2.390944 3.809510 5.763931 2.453347 1.381338 1.424541 0.000000 2.691809 7.325983 7.897134 3.536885 4.653460 3.973758 2.519312 5.285754 5.571308 1.401389 3.855823 6.268746 5.091194 6.167104 0.000000 4.498812 5.690075 6.600795 3.057772 3.525244 3.880455 2.524177 4.711068 4.482215 1.402677 4.477677 5.872384 5.644525 6.247847 2.431525 0.000000 9.421303 1.373673 1.213040 3.605944 2.513310 3.703217 4.939802 2.574597 1.462642 5.727349 4.994872 3.276012 5.335166 4.631098 6.951300 5.585866 0.000000 1.725998 8.219629 8.773763 4.694810 5.702986 5.036540 3.791827 6.253150 6.554060 2.403426 4.828311 7.137945 5.905740 6.970158 1.396362 2.772814 7.867126 0.000000 3.988894 6.829186 7.648859 4.362003 4.849602 4.973763 3.810162 5.789454 5.678028 2.426706 5.340462 6.802663 6.389334 7.046029 2.810018 1.397938 6.714234 2.401921 0.000000 2.695218 8.031124 8.688306 5.054770 5.811474 5.483583 4.321014 6.494600 6.625571 2.810040 5.504985 7.397606 6.518666 7.390013 2.446196 2.427207 7.790032 1.396473 1.398659 0.000000 5.150125 5.977166 6.607798 2.114389 3.239082 2.850132 1.116637 4.113902 4.235996 2.187446 3.162401 5.260967 4.515191 5.399054 2.627667 3.459723 5.618361 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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 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 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 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 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 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 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 0.74381 1.22405 0.97433 1.00997 1.08694 0.92677 1.79324 1.79275 1.80304 0.22776 0.22782 0.22716 0.80623 0.79970 0.92865 0.74618 0.73869 0.95722 1.13231 0.85942 0.95120 0.88023 1.18384 1.02536 1.25498 0.39743 0.23674 0.49016 1.13244 0.85924 0.97039 0.84432 1.08561 1.28411 1.04390 0.24803 0.43636 0.32927 1.15926 0.83089 0.83332 0.72206 1.00229 0.94882 1.09964 0.15334 0.10094 0.32755 1.15998 0.83000 0.90469 0.82903 0.88651 1.03777 0.91865 0.04811 0.15864 0.22846 1.17431 0.81393 0.76267 0.30096 0.89061 0.88096 0.83129 -0.04203 -0.08222 0.12211 1.17427 0.81416 0.72829 0.73256 0.78361 0.98129 0.88901 0.05796 0.27739 0.13256 1.17429 0.81379 0.75252 0.47304 0.88848 0.90719 0.84013 -0.01017 -0.04734 0.14690 1.17422 0.81396 0.75592 0.40663 0.86378 0.90327 0.86357 0.05262 0.06316 0.20230 1.17437 0.81398 0.75942 0.34857 0.86704 0.87897 0.85634 -0.06508 -0.12364 -0.04786 1.17430 0.81409 0.75098 0.51082 0.91977 0.89791 0.83207 0.16527 0.05603 0.21563 1.17435 0.81400 0.75398 0.54898 0.91674 0.91296 0.79968 0.18487 0.04807 0.19364 1.17439 0.81412 0.75593 0.52488 0.88220 0.93429 0.79945 0.02655 0.13385 0.16655 1.17438 0.81412 0.75457 0.52351 0.88451 0.92732 0.80978 0.06932 0.05991 0.21504 1.17433 0.81399 0.74952 0.53316 0.87648 0.89186 0.87171 0.08752 0.22583 0.19687 1.17434 0.81404 0.75189 0.54882 0.89497 0.88223 0.85661 0.17293 0.18772 0.09704 1.17451 0.81387 0.80553 0.17029 0.89105 0.82175 0.78256 0.14220 0.09980 0.14720 1.17438 0.81394 0.75561 0.60461 0.84496 0.83687 0.91492 0.04968 0.03475 0.09586 1.17439 0.81411 0.75787 0.51120 0.87190 0.87842 0.86780 0.01554 0.13917 0.16450 1.17436 0.81407 0.75319 0.52243 0.90279 0.86290 0.86448 0.16489 0.04559 0.13202 0.50787 0.26154 0.49849 0.23862 0.51861 0.23390 0.51030 0.20459 0.51735 0.25048 0.51765 0.24869 0.51511 0.22403 0.51367 0.21810 0.51661 0.24410 0.51332 0.22633 0.47111 0.14926 -2.0352 0.6287 0.5240 2.1936 -130.8974 -111.6699 -117.6607 3.8158 1.5124 3.6555 -10.8214 8.4061 2.4153 3.8158 1.5124 3.6555 123.6695 -36.9774 -22.1395 78.8791 -49.2688 -26.1644 19.4317 -12.7066 -30.5962 -19.0396 -7256.5296 -1849.0240 -566.2068 392.6734 280.7264 250.2718 53.1722 87.9965 51.7713 -1313.0399 -1219.4076 -444.5062 10.1958 -13.3959 155.6778 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 0 275.6256999999998 AuxInfo=1/0/N:14,13,19,16,20,12,11,15,7,10,18,8,6,9,17,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31ClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s1s15;s16;s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.165393 0.000000 10.708209 2.325559 0.000000 6.395017 4.134570 4.599302 0.000000 7.542114 2.778777 3.651499 1.386747 0.000000 6.690664 4.642283 4.378732 1.399179 2.314795 0.000000 5.332269 5.186516 5.995729 1.468493 2.462193 2.582843 0.000000 8.027470 3.780920 3.025380 2.263435 2.325373 1.434151 3.705331 0.000000 8.425168 2.400345 2.412548 2.193220 1.369893 2.284006 3.585822 1.446811 0.000000 4.110601 6.072935 6.828819 2.504482 3.468024 3.294372 1.527763 4.470156 4.486329 0.000000 6.197733 6.033719 5.517710 2.565045 3.699756 1.414650 3.250610 2.497795 3.646954 3.637165 0.000000 8.844941 4.680553 3.192658 3.608946 3.726985 2.470299 4.993223 1.419407 2.649818 5.638179 2.902800 0.000000 7.216109 6.594653 5.570209 3.760956 4.665313 2.400401 4.630916 2.815791 4.222408 4.973938 1.406623 2.474545 0.000000 8.468261 6.030144 4.589120 4.163325 4.677549 2.791458 5.342124 2.420027 3.840254 5.822595 2.477360 1.406304 1.430414 0.000000 2.790621 7.459355 8.107805 3.663507 4.788599 4.197990 2.547761 5.525257 5.753571 1.415311 4.093761 6.551541 5.377560 6.467330 0.000000 4.626551 5.805321 6.627487 3.037814 3.597138 3.786877 2.557598 4.655532 4.501938 1.417619 4.310882 5.792432 5.489173 6.125984 2.448698 0.000000 9.795009 1.398335 1.259654 3.609744 2.493170 3.712771 4.920588 2.594115 1.467312 5.799761 5.020121 3.317282 5.386489 4.693867 7.125023 5.626009 0.000000 1.825802 8.412963 9.037978 4.829658 5.870732 5.262439 3.835945 6.519277 6.774936 2.434121 5.052427 7.452959 6.193690 7.291963 1.408369 2.800772 8.093296 0.000000 4.106110 7.012879 7.758336 4.388671 4.967342 4.951212 3.853789 5.814770 5.769468 2.451576 5.233300 6.806927 6.293214 6.997444 2.826154 1.410844 6.832634 2.421190 0.000000 2.794239 8.250247 8.912749 5.151618 5.975322 5.605739 4.373949 6.670886 6.811581 2.846462 5.573423 7.590844 6.628593 7.552962 2.464292 2.456582 7.996734 1.406390 1.415486 0.000000 5.235829 5.941302 6.594612 2.106580 3.228628 2.859293 1.105592 4.112403 4.215849 2.174898 3.175165 5.272498 4.547840 5.424415 2.628908 3.464863 5.587377 4.033074 4.625033 4.869969 0.000000 5.931727 4.883177 6.097056 2.056728 2.453758 3.395708 1.103684 4.269429 3.777650 2.177058 4.262977 5.646657 5.608295 6.182683 3.217486 2.921910 4.915262 4.425735 4.229916 4.860715 1.786342 0.000000 5.264575 6.803980 6.517479 2.924560 4.245500 2.200465 3.092171 3.495311 4.479851 3.255787 1.093995 3.996704 2.185133 3.473172 3.355247 4.156375 5.912745 4.305018 4.953838 5.033950 2.798821 4.175452 0.000000 9.876857 4.550087 2.621866 4.444817 4.271992 3.461904 5.885008 2.182135 2.993364 6.562880 3.995873 1.093124 3.475851 2.192911 7.555224 6.593187 3.154037 8.435520 7.599428 8.480389 6.227006 6.427554 5.089777 0.000000 7.207275 7.690161 6.611132 4.699005 5.702952 3.400637 5.381981 3.910980 5.315846 5.579421 2.164424 3.453329 1.095530 2.183940 5.734578 6.158424 6.475631 6.431570 6.810577 6.949819 5.166584 6.414592 2.510567 4.367275 0.000000 9.283264 6.836470 5.133291 5.257543 5.721237 3.886322 6.428859 3.418842 4.785175 6.863591 3.453637 2.168407 2.181469 1.095260 7.442292 7.130153 5.457129 8.196983 7.919904 8.436275 6.474745 7.277043 4.358596 2.530290 2.491805 0.000000 2.909131 7.918389 8.511545 3.947558 5.169288 4.401600 2.764250 5.806965 6.125649 2.188837 4.126224 6.787726 5.401037 6.595256 1.095360 3.448037 7.542234 2.174976 3.921400 3.449445 2.383872 3.440960 3.234626 7.831173 5.658784 7.548943 0.000000 5.722246 4.843465 5.780348 2.824001 2.963104 3.657611 2.757846 4.217541 3.808079 2.177998 4.486499 5.404537 5.583196 5.972281 3.439719 1.095701 4.761452 3.896472 2.179168 3.448895 3.820725 2.911386 4.587457 6.074491 6.390754 6.978752 4.353439 0.000000 4.965609 7.141464 7.897254 5.082445 5.446425 5.611770 4.732436 6.276595 6.137864 3.444119 5.984007 7.208909 6.931681 7.485830 3.921188 2.176589 7.030268 3.413743 1.095035 2.171515 5.595112 5.012112 5.829772 7.894727 7.477553 8.359160 5.016416 2.511494 0.000000 2.925944 9.190027 9.820465 6.216944 7.010994 6.606386 5.467454 7.632919 7.800853 3.940000 6.496562 8.478475 7.456770 8.381680 3.452085 3.452178 8.943412 2.177815 2.191044 1.093581 5.940995 5.933164 5.939374 9.346495 7.691959 9.204696 4.346055 4.358911 2.515516 0.000000 11.130838 0.995618 2.377224 5.108528 3.766506 5.523775 6.182069 4.527772 3.243902 7.048677 6.888445 5.233947 7.333260 6.626582 8.440733 6.716170 1.951750 9.366208 7.872633 9.146897 6.926634 5.861879 7.709528 4.908174 8.424360 7.334802 8.912019 5.718039 7.919264 10.057288 0.000000 0.5912701 0.1546561 0.1334958 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= 217 218 218 218 219 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9273 LenP2D= 30115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 216 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1296.66626595176 -1296.56382375257 0.102442199197 -1296.87392089775 -0.310097145187 -1296.82935663986 0.044564257889 -1297.01216111466 -0.182804474801 -1297.03511042350 -0.022949308839 -1297.03624105302 -0.001130629515 -1297.03662816466 -0.000387111646 -1297.03668600893 -0.000057844264 -1297.03669056877 -0.000004559841 -1297.03662987054 0.000060698233 -1297.03663005334 -0.000000182807 -1297.03663014444 -0.000000091096 -1297.03663043007 -0.000000285630 -1297.03663046992 -0.000000039855 -1297.03663047235 -0.000000002430 -1297.03663047255 -0.000000000196 -1297.03663047254 0.000000000010 -1297.03663047259 -0.000000000051 -1297.03663047 19 1.292563050127e+03 -6.104794418301e+03 1.984835319555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.00707137e-01 2.47336191e-01 2.06176185e-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 17 8 8 7 7 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 -0.032242566 0.032909928 0.002390645 -0.010973297 -0.027560399 0.012420576 0.053761356 0.033497228 -0.036237893 -0.007059084 0.020893403 0.000485601 0.010242249 -0.028018844 0.003531298 0.001369107 -0.007244937 0.002593533 0.005338786 -0.002912532 0.012235603 -0.005436579 -0.006952793 0.005145620 -0.001864156 0.014060264 -0.003342169 0.003177256 0.002966459 0.008075943 -0.011196496 -0.013229257 0.010096216 0.012052803 -0.014049348 -0.002738852 0.007567260 0.014082366 -0.007888014 -0.002853413 0.016626562 -0.003049350 0.001920078 -0.001038025 0.000925787 0.006531825 -0.008127746 -0.001948497 -0.041493428 -0.021517717 0.026642745 0.014540660 -0.016063260 -0.002038583 0.001010165 -0.007803288 -0.006700174 -0.004834752 -0.001329798 -0.005248757 -0.000130624 -0.003766431 -0.006019102 0.006964010 0.008651121 -0.008254254 -0.004924515 0.003369590 0.001608920 0.000698445 0.000756896 -0.000564628 -0.001798340 0.002939800 0.000117184 0.002218881 0.002380695 -0.001895756 0.000222216 0.002639659 0.003033211 0.001864540 -0.001256770 0.000586155 -0.000641677 -0.001862545 -0.002000592 -0.002405268 0.000689368 -0.001349457 -0.001625444 0.006270350 -0.000612957 0.053761356 0.013085006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.05052836554 -1297.05055921819 -0.000030852644 -1297.05055873529 0.000000482897 -1297.05055940636 -0.000000671066 -1297.05055944528 -0.000000038920 -1297.05055946233 -0.000000017049 -1297.05055946373 -0.000000001401 -1297.05055946387 -0.000000000146 -1297.05055946390 -0.000000000024 -1297.05055946 9 1.291757563223e+03 -6.060403241271e+03 1.963090428363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712280 -18.807014 -18.763706 -14.095116 -14.052823 -10.040585 -9.981146 -9.968547 -9.961322 -9.952610 -9.945091 -9.935559 -9.933297 -9.931797 -9.930188 -9.927577 -9.925987 -9.923454 -9.919037 -9.917215 -9.191291 -7.017050 -7.003338 -7.002974 -1.014730 -0.985923 -0.932197 -0.825798 -0.804867 -0.794079 -0.771399 -0.723110 -0.708377 -0.692494 -0.683025 -0.663272 -0.613280 -0.585506 -0.571182 -0.567783 -0.539396 -0.531154 -0.491908 -0.483987 -0.471870 -0.454794 -0.441945 -0.433222 -0.422601 -0.418976 -0.409251 -0.401461 -0.399652 -0.397617 -0.393885 -0.384687 -0.375608 -0.359272 -0.339648 -0.337271 -0.336492 -0.331639 -0.319226 -0.318599 -0.298946 -0.278888 -0.275913 -0.266643 -0.262224 -0.250348 -0.234924 -0.233907 -0.232972 -0.213158 -0.097463 -0.065208 -0.061870 -0.052892 -0.034953 -0.024097 0.038051 0.042183 0.059350 0.074711 0.085841 0.089935 0.093092 0.103001 0.107444 0.119277 0.121318 0.129391 0.134098 0.142293 0.143838 0.148946 0.158855 0.162012 0.178423 0.191145 0.193502 0.206185 0.216730 0.223569 0.224608 0.241884 0.249679 0.253788 0.259881 0.264765 0.267174 0.280963 0.284454 0.292483 0.301626 0.309461 0.312725 0.317304 0.322648 0.332151 0.336408 0.339051 0.347695 0.355146 0.359535 0.361531 0.366772 0.372185 0.380538 0.386353 0.387603 0.391860 0.393732 0.398763 0.402694 0.413685 0.418606 0.439905 0.443051 0.450461 0.457144 0.470691 0.477497 0.486415 0.499556 0.504503 0.511829 0.515438 0.521113 0.536606 0.574449 0.581237 0.592782 0.602650 0.604887 0.613431 0.617378 0.628103 0.634073 0.635842 0.655384 0.675793 0.682754 0.685279 0.690114 0.710519 0.725219 0.746992 0.776477 0.792644 0.801350 0.804780 0.839217 0.847847 0.866410 0.879484 0.887020 0.901557 0.921107 0.937775 0.953390 0.961803 0.985135 0.986473 1.012759 1.014905 1.033722 1.064072 1.100885 1.110698 1.130156 1.132368 1.150029 1.153975 1.195233 1.218409 1.255751 1.264045 1.317256 1.339411 1.438179 1.450947 1.489562 1.512385 1.604089 1.716982 5.866548 5.898375 5.900548 8.798458 22.238594 22.279863 22.468524 22.497297 22.529568 22.545094 22.564154 22.598959 22.621130 22.631088 22.663162 22.667919 22.704656 22.755631 22.776515 31.472637 31.531312 41.466006 41.539150 217.699944 137.016888 29.116019 29.117343 22.044870 22.047256 15.956767 15.956435 15.956545 15.952957 15.951975 15.955513 15.953899 15.954951 15.955821 15.951922 15.954956 15.954604 15.956358 15.954782 15.956158 21.398091 20.479084 20.497528 20.497578 2.482528 1.933667 2.843751 1.766327 1.952730 1.590305 2.244796 1.692237 1.724989 1.704425 1.943378 1.733933 1.794393 1.571262 1.504485 1.609307 1.832603 1.525728 1.469495 1.211641 1.463733 1.399042 1.579459 1.364383 1.409150 1.454044 2.082789 1.578524 1.357517 1.602323 1.487281 1.323804 1.407565 1.153192 1.585345 1.456318 2.128481 1.595649 1.276495 1.429052 1.729236 2.283705 2.011606 1.862646 1.992812 1.198359 1.408060 2.437573 1.645302 1.505059 2.012857 1.478654 1.468004 1.709014 1.706371 2.577713 2.098573 1.595189 1.875725 1.237223 1.439669 1.847397 1.429125 1.609371 1.792566 1.298611 1.224271 1.271834 1.240127 1.467750 1.498168 2.349345 1.310402 1.642510 1.584855 1.264953 1.534597 1.360174 1.357349 1.486776 1.565674 1.570701 1.442947 1.525455 1.596631 1.428035 1.259759 1.680069 1.313698 1.917277 1.571426 1.522757 2.167583 2.086664 1.526465 1.738058 1.446793 1.939269 2.007410 1.947803 1.586635 1.708907 1.591060 1.623768 2.054571 1.892400 1.947454 1.705932 1.819262 2.054020 2.207847 1.868099 1.874619 1.722236 1.859276 1.880505 2.239027 2.016899 1.842123 2.209779 2.032954 2.479827 2.872616 2.483621 1.865449 2.073333 2.347847 2.590146 2.490692 2.247144 2.540802 2.687482 2.316168 2.281431 2.722086 2.470648 2.566103 2.524916 2.138411 3.017586 2.930094 2.589453 2.682831 2.364725 2.903720 2.650260 2.481598 2.526259 2.677171 2.592390 2.849496 2.883788 2.766662 2.746589 2.978528 2.849621 2.964276 2.937543 2.921674 2.964988 2.925651 2.917912 3.164311 3.163382 2.775613 2.837405 2.966655 2.867484 2.689135 2.758768 2.952918 2.700116 2.840989 2.858638 2.815581 2.825234 3.261258 2.973934 3.718124 4.066487 4.859033 5.171144 16.518931 16.516311 16.579242 34.859511 57.414210 57.407904 57.407642 57.408387 57.407791 57.408185 57.401126 57.398747 57.399429 57.392875 57.397307 57.398159 57.392868 57.383252 57.382960 80.091149 80.045821 105.853321 105.842062 561.920213 1.291757563223D+03 PT2680.400S 2017-11-14T20:25:14.000+01:00 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 Cl O O N N 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 -0.014286 -0.411679 -0.233678 -0.178100 -0.001820 0.347404 -0.571107 0.061165 -0.099434 0.537902 -0.336858 -0.347270 -0.212219 -0.232467 -0.421264 -0.380602 0.151238 -0.125589 -0.194911 -0.236713 0.230586 0.262893 0.247489 0.285113 0.232180 0.233654 0.260860 0.268229 0.239298 0.260354 0.379630 0.00000 -10.04059 -9.98115 -9.96855 -9.96132 -9.95261 -9.94509 -9.93556 -9.93330 -9.93180 -9.93019 -9.92758 -9.92599 -9.92345 -9.91904 -9.91722 -9.19129 -7.01705 -7.00334 -7.00297 -1.01473 -0.98592 -0.93220 -0.82580 -0.80487 -0.79408 -0.77140 -0.72311 -0.70838 -0.69249 -0.68302 -0.66327 -0.61328 -0.58551 -0.57118 -0.56778 -0.53940 -0.53115 -0.49191 -0.48399 -0.47187 -0.45479 -0.44194 -0.43322 -0.42260 -0.41898 -0.40925 -0.40146 -0.39965 -0.39762 -0.39389 -0.38469 -0.37561 -0.35927 -0.33965 -0.33727 -0.33649 -0.33164 -0.31923 -0.31860 -0.29895 -0.27889 -0.27591 -0.26664 -0.26222 -0.25035 -0.23492 -0.23391 -0.23297 -0.21316 -0.09746 -0.06521 -0.06187 -0.05289 -0.03495 -0.02410 0.03805 0.04218 0.05935 0.07471 0.08584 0.08994 0.09309 0.10300 0.10744 0.11928 0.12132 0.12939 0.13410 0.14229 0.14384 0.14895 0.15885 0.16201 0.17842 0.19115 0.19350 0.20618 0.21673 0.22357 0.22461 0.24188 0.24968 0.25379 0.25988 0.26476 0.26717 0.28096 0.28445 0.29248 0.30163 0.30946 0.31272 0.31730 0.32265 0.33215 0.33641 0.33905 0.34770 0.35515 0.35953 0.36153 0.36677 0.37218 0.38054 0.38635 0.38760 0.39186 0.39373 0.39876 0.40269 0.41368 0.41861 0.43991 0.44305 0.45046 0.45714 0.47069 0.47750 0.48641 0.49956 0.50450 0.51183 0.51544 0.52111 0.53661 0.57445 0.58124 0.59278 0.60265 0.60489 0.61343 0.61738 0.62810 0.63407 0.63584 0.65538 0.67579 0.68275 0.68528 0.69011 0.71052 0.72522 0.74699 0.77648 0.79264 0.80135 0.80478 0.83922 0.84785 0.86641 0.87948 0.88702 0.90156 0.92111 0.93778 0.95339 0.96180 0.98514 0.98647 1.01276 1.01490 1.03372 1.06407 1.10088 1.11070 1.13016 1.13237 1.15003 1.15397 1.19523 1.21841 1.25575 1.26404 1.31726 1.33941 1.43818 1.45095 1.48956 1.51238 1.60409 1.71698 5.86655 5.89838 5.90055 8.79846 22.23859 22.27986 22.46852 22.49730 22.52957 22.54509 22.56415 22.59896 22.62113 22.63109 22.66316 22.66792 22.70466 22.75563 22.77651 31.47264 31.53131 41.46601 41.53915 217.69994 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 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0.81287 0.90955 0.02055 0.09895 0.04499 1.17442 0.81413 0.75777 0.52189 0.88008 0.83720 0.88485 -0.01059 0.16983 0.16821 1.17439 0.81410 0.75414 0.53627 0.91484 0.83031 0.86932 0.14978 0.09524 0.09937 0.51173 0.25467 0.50527 0.22582 0.51391 0.23583 0.50953 0.20512 0.51496 0.25491 0.51486 0.25387 0.51159 0.22881 0.51214 0.22479 0.51425 0.24808 0.51090 0.22827 0.47408 0.14506 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 Cl O O N N 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 -0.059373 -0.403720 -0.260623 -0.200203 -0.016403 0.364302 -0.558635 0.075748 -0.067995 0.509922 -0.350318 -0.342306 -0.204542 -0.234789 -0.419948 -0.367088 0.144540 -0.074594 -0.197786 -0.237749 0.233592 0.268915 0.250257 0.285351 0.230135 0.231268 0.259600 0.263072 0.237674 0.260832 0.380864 0.00000 -5.96433393e-01 2.88185472e-01 4.38823935e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5160 0.7325 0.1115 1.6874 -134.6133 -112.9849 -117.6118 3.9583 3.0217 3.0856 -12.8766 8.7518 4.1249 3.9583 3.0217 3.0856 155.8643 -23.6102 -40.9632 87.7816 -46.7272 -37.3817 22.2635 -8.7534 -36.2336 -21.3788 -8001.0400 -1762.2434 -604.1243 415.4259 407.7549 238.9187 39.9309 171.0258 66.0839 -1401.2950 -1316.9197 -435.5310 -8.7921 23.7187 158.7228 0 -1297.0505595 9.484E-9 5.71E-5 -9.5734629,6.5067161,3.0667467,2.9428932,2.246528,2.2940763 C01 [X(C15H11Cl1N2O2)] -0.5964334 0.2881855 0.0438824 @ 0.000028271 -0.000021920 -0.000006836 -0.000039973 -0.000131312 0.000046067 0.000154047 0.000027655 -0.000085378 0.000035640 -0.000177261 -0.000010888 -0.000066859 0.000070280 -0.000002365 0.000099988 0.000138673 -0.000018085 -0.000001409 0.000038117 0.000040826 -0.000052507 -0.000000163 -0.000066934 0.000040783 -0.000000921 0.000044093 -0.000000883 -0.000008310 0.000010025 -0.000057622 -0.000104948 0.000094862 0.000012920 -0.000055342 -0.000003147 0.000074151 0.000037027 -0.000054022 -0.000059288 0.000031987 0.000030002 0.000026536 -0.000073258 -0.000081716 0.000018059 -0.000003018 -0.000001063 -0.000200982 0.000110154 0.000072540 -0.000089490 0.000103113 0.000070834 -0.000051463 0.000035942 0.000010124 0.000105908 -0.000072824 -0.000018092 0.000004714 0.000014332 -0.000031429 0.000000939 -0.000008222 -0.000011095 0.000007339 0.000018048 -0.000017177 -0.000004604 0.000012232 -0.000003785 -0.000003382 -0.000002557 0.000001320 0.000006359 0.000000856 -0.000001258 0.000006643 0.000012965 0.000027669 -0.000006151 0.000001110 -0.000005379 -0.000011853 0.000007874 -0.000003766 -0.000016317 0.000004942 -0.000004973 0.000040488 -0.000005253 -0.000020974 275.6256999999998 AuxInfo=1/0/N:14,13,19,16,20,12,11,15,7,10,18,8,6,9,17,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31ClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s1s15;s16;s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206428 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:14,13,19,16,20,12,11,15,7,10,18,8,6,9,17,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31ClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s1s15;s16;s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4917.inp" -scrdir="/scratch/" chk=000206428-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206428 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 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 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| 0.000229 0.000061 0.024450 0.007562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.5047101432 230 536 230 74 74 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 31 31 31 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 0 275.6256999999998 AuxInfo=1/0/N:14,13,19,16,20,12,11,15,7,10,18,8,6,9,17,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31ClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s1s15;s16;s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.165393 0.000000 10.708209 2.325559 0.000000 6.395017 4.134571 4.599302 0.000000 7.542114 2.778777 3.651499 1.386747 0.000000 6.690664 4.642282 4.378731 1.399179 2.314795 0.000000 5.332269 5.186516 5.995728 1.468492 2.462193 2.582844 0.000000 8.027470 3.780920 3.025379 2.263435 2.325373 1.434151 3.705331 0.000000 8.425168 2.400345 2.412547 2.193221 1.369893 2.284006 3.585822 1.446812 0.000000 4.110601 6.072936 6.828819 2.504482 3.468025 3.294373 1.527764 4.470156 4.486330 0.000000 6.197733 6.033719 5.517709 2.565045 3.699756 1.414650 3.250610 2.497795 3.646955 3.637165 0.000000 8.844942 4.680554 3.192658 3.608947 3.726985 2.470299 4.993224 1.419408 2.649818 5.638179 2.902800 0.000000 7.216109 6.594653 5.570208 3.760955 4.665312 2.400401 4.630916 2.815791 4.222408 4.973938 1.406622 2.474545 0.000000 8.468261 6.030144 4.589120 4.163325 4.677549 2.791457 5.342124 2.420027 3.840254 5.822595 2.477360 1.406304 1.430414 0.000000 2.790621 7.459355 8.107804 3.663507 4.788598 4.197990 2.547761 5.525257 5.753571 1.415310 4.093761 6.551541 5.377559 6.467330 0.000000 4.626551 5.805322 6.627486 3.037814 3.597137 3.786877 2.557598 4.655532 4.501938 1.417618 4.310882 5.792433 5.489173 6.125984 2.448697 0.000000 9.795009 1.398336 1.259654 3.609745 2.493170 3.712770 4.920588 2.594114 1.467311 5.799762 5.020120 3.317282 5.386489 4.693867 7.125022 5.626009 0.000000 1.825802 8.412963 9.037978 4.829658 5.870732 5.262439 3.835945 6.519277 6.774936 2.434121 5.052427 7.452959 6.193689 7.291963 1.408369 2.800772 8.093296 0.000000 4.106110 7.012880 7.758335 4.388672 4.967342 4.951212 3.853789 5.814770 5.769468 2.451575 5.233299 6.806927 6.293213 6.997444 2.826154 1.410844 6.832634 2.421190 0.000000 2.794239 8.250248 8.912749 5.151618 5.975322 5.605740 4.373950 6.670887 6.811582 2.846462 5.573424 7.590845 6.628594 7.552963 2.464292 2.456582 7.996734 1.406391 1.415486 0.000000 5.235828 5.941303 6.594611 2.106580 3.228628 2.859294 1.105592 4.112403 4.215849 2.174898 3.175165 5.272498 4.547839 5.424415 2.628907 3.464863 5.587378 4.033073 4.625033 4.869969 0.000000 5.931726 4.883177 6.097056 2.056728 2.453759 3.395708 1.103683 4.269429 3.777651 2.177058 4.262977 5.646657 5.608295 6.182682 3.217486 2.921909 4.915262 4.425735 4.229916 4.860715 1.786342 0.000000 5.264576 6.803981 6.517478 2.924559 4.245500 2.200465 3.092171 3.495311 4.479851 3.255787 1.093994 3.996704 2.185132 3.473172 3.355247 4.156375 5.912744 4.305018 4.953838 5.033951 2.798821 4.175452 0.000000 9.876857 4.550087 2.621866 4.444817 4.271992 3.461903 5.885009 2.182135 2.993365 6.562881 3.995872 1.093123 3.475851 2.192911 7.555224 6.593187 3.154037 8.435520 7.599428 8.480389 6.227006 6.427554 5.089776 0.000000 7.207275 7.690161 6.611132 4.699005 5.702952 3.400638 5.381982 3.910980 5.315846 5.579421 2.164425 3.453329 1.095531 2.183940 5.734578 6.158424 6.475631 6.431570 6.810577 6.949820 5.166584 6.414592 2.510567 4.367274 0.000000 9.283264 6.836470 5.133290 5.257543 5.721236 3.886322 6.428859 3.418842 4.785175 6.863590 3.453637 2.168406 2.181469 1.095260 7.442291 7.130152 5.457128 8.196982 7.919903 8.436275 6.474745 7.277043 4.358596 2.530289 2.491806 0.000000 2.909130 7.918389 8.511545 3.947558 5.169288 4.401600 2.764250 5.806965 6.125650 2.188836 4.126224 6.787726 5.401037 6.595256 1.095360 3.448037 7.542234 2.174975 3.921399 3.449444 2.383872 3.440960 3.234626 7.831173 5.658784 7.548943 0.000000 5.722246 4.843465 5.780348 2.824001 2.963103 3.657611 2.757846 4.217541 3.808079 2.177998 4.486499 5.404537 5.583195 5.972280 3.439718 1.095701 4.761451 3.896473 2.179169 3.448896 3.820724 2.911386 4.587457 6.074491 6.390754 6.978751 4.353439 0.000000 4.965610 7.141465 7.897254 5.082445 5.446424 5.611770 4.732436 6.276595 6.137864 3.444119 5.984007 7.208909 6.931680 7.485829 3.921188 2.176589 7.030268 3.413743 1.095035 2.171516 5.595112 5.012111 5.829772 7.894727 7.477553 8.359160 5.016416 2.511494 0.000000 2.925944 9.190027 9.820464 6.216944 7.010994 6.606386 5.467454 7.632919 7.800853 3.939999 6.496562 8.478476 7.456769 8.381679 3.452085 3.452178 8.943412 2.177816 2.191044 1.093581 5.940995 5.933163 5.939374 9.346495 7.691958 9.204696 4.346055 4.358911 2.515516 0.000000 11.130839 0.995618 2.377225 5.108529 3.766506 5.523775 6.182069 4.527773 3.243902 7.048678 6.888445 5.233947 7.333261 6.626583 8.440733 6.716170 1.951751 9.366209 7.872633 9.146898 6.926635 5.861879 7.709529 4.908175 8.424361 7.334803 8.912019 5.718039 7.919264 10.057288 0.000000 C15H11ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:14,13,19,16,20,12,11,15,7,10,18,8,6,9,17,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31ClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s1s15;s16;s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5912701 0.1546561 0.1334958 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= 10731 NPrTT= 55067 LenC2= 9273 LenP2D= 30115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 217 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1296.69986856870 -1296.54256301447 0.157305554232 -1296.86842055386 -0.325857539386 -1296.83874376807 0.029676785787 -1297.00948321385 -0.170739445780 -1297.04879541589 -0.039312202034 -1297.04996984901 -0.001174433125 -1297.05042781003 -0.000457961017 -1297.05049638556 -0.000068575531 -1297.05050368892 -0.000007303365 -1297.05055222531 -0.000048536388 -1297.05055196859 0.000000256724 -1297.05055254621 -0.000000577619 -1297.05055273719 -0.000000190986 -1297.05055277387 -0.000000036682 -1297.05055277623 -0.000000002356 -1297.05055277638 -0.000000000153 -1297.05055277645 -0.000000000070 -1297.05055277648 -0.000000000025 -1297.05055278 19 1.291757615751e+03 -6.060403412518e+03 1.963090533848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035353. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 5.76D+02 1.53D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 2.11D+02 3.04D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 1.00D+00 1.19D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 9.40D-04 3.05D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 2.14D-07 3.15D-05. 18 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 2.38D-11 4.26D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 3.87D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.77D-15 Solved reduced A of dimension 476 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.563 26.867 189.929 -16.884 -0.555 125.112 480.842 61.147 392.099 -66.481 9.028 252.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2455.900S 2017-11-14T20:35:39.000+01:00 -100.71227 -18.80702 -18.76371 -14.09512 -14.05283 -10.04059 -9.98115 -9.96855 -9.96132 -9.95261 -9.94510 -9.93556 -9.93330 -9.93179 -9.93018 -9.92758 -9.92599 -9.92346 -9.91903 -9.91721 -9.19128 -7.01704 -7.00333 -7.00297 -1.01473 -0.98592 -0.93220 -0.82579 -0.80487 -0.79408 -0.77139 -0.72311 -0.70838 -0.69249 -0.68302 -0.66327 -0.61328 -0.58550 -0.57118 -0.56778 -0.53940 -0.53116 -0.49191 -0.48397 -0.47187 -0.45480 -0.44195 -0.43322 -0.42260 -0.41898 -0.40925 -0.40146 -0.39965 -0.39762 -0.39388 -0.38469 -0.37561 -0.35928 -0.33965 -0.33727 -0.33649 -0.33164 -0.31923 -0.31860 -0.29894 -0.27888 -0.27591 -0.26664 -0.26223 -0.25035 -0.23492 -0.23391 -0.23297 -0.21315 -0.09746 -0.06521 -0.06187 -0.05289 -0.03496 -0.02409 0.03805 0.04218 0.05935 0.07471 0.08581 0.08991 0.09307 0.10300 0.10743 0.11926 0.12131 0.12939 0.13409 0.14229 0.14383 0.14894 0.15881 0.16200 0.17842 0.19110 0.19350 0.20617 0.21668 0.22356 0.22459 0.24184 0.24961 0.25378 0.25986 0.26472 0.26716 0.28095 0.28440 0.29246 0.30163 0.30944 0.31269 0.31726 0.32265 0.33212 0.33639 0.33906 0.34772 0.35515 0.35951 0.36152 0.36676 0.37219 0.38055 0.38635 0.38757 0.39185 0.39372 0.39877 0.40270 0.41370 0.41860 0.43989 0.44305 0.45046 0.45712 0.47068 0.47747 0.48641 0.49954 0.50449 0.51183 0.51545 0.52108 0.53659 0.57448 0.58124 0.59280 0.60263 0.60486 0.61343 0.61741 0.62813 0.63407 0.63584 0.65541 0.67581 0.68276 0.68532 0.69015 0.71053 0.72521 0.74698 0.77650 0.79265 0.80132 0.80477 0.83921 0.84785 0.86641 0.87948 0.88702 0.90156 0.92112 0.93778 0.95338 0.96180 0.98510 0.98645 1.01277 1.01488 1.03370 1.06409 1.10090 1.11064 1.13017 1.13232 1.15001 1.15397 1.19529 1.21842 1.25577 1.26400 1.31719 1.33940 1.43818 1.45093 1.48955 1.51239 1.60408 1.71699 5.86652 5.89843 5.90055 8.79848 22.23860 22.27986 22.46852 22.49729 22.52957 22.54510 22.56415 22.59896 22.62113 22.63109 22.66316 22.66792 22.70466 22.75563 22.77652 31.47264 31.53131 41.46600 41.53915 217.69996 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 Cl O O N N 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 -0.059357 -0.403710 -0.260639 -0.200082 -0.016374 0.364115 -0.558839 0.076082 -0.068118 0.509705 -0.350419 -0.342356 -0.204509 -0.234810 -0.420013 -0.366863 0.144533 -0.074550 -0.197748 -0.237722 0.233649 0.268995 0.250285 0.285395 0.230111 0.231272 0.259598 0.263044 0.237662 0.260800 0.380865 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 N N C C C C C C C C C C C C C C C -0.059357 -0.022845 -0.260639 -0.200082 -0.016374 0.364115 -0.056195 0.076082 -0.068118 0.509705 -0.100134 -0.056961 0.025601 -0.003538 -0.160415 -0.103819 0.144533 -0.074550 0.039914 0.023078 0.00000 6.36327367e-01 1.85273417e-01 -3.72010765e-02 2.57562843e+02 2.68671990e+01 1.89928572e+02 -1.68835273e+01 -5.55433560e-01 1.25111912e+02 -5.0442 -2.1670 -0.0010 0.0003 0.0016 2.6309 10.9653 18.7055 37.8796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7117 18.6728 37.8789 59.8172 123.0379 124.2747 142.5662 158.5297 181.4856 197.5704 235.3406 261.0525 331.7345 340.7692 346.0012 390.9226 411.4755 431.5784 432.6898 497.4156 534.9949 555.0940 561.7718 571.4114 591.1091 623.7769 639.4281 662.1535 676.0962 707.0347 722.0681 755.6810 762.8643 775.6670 784.6221 801.1719 843.5351 869.4153 882.6439 914.4803 951.5474 957.2456 967.1832 985.5128 988.2500 994.7341 1007.2066 1046.5227 1073.2342 1086.6595 1099.2449 1134.1807 1151.9674 1179.9298 1182.5781 1207.7623 1261.1456 1272.6800 1283.6847 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