Gaussian 09 GINC-KIMIK2065 CBGUSER 000235650 EM64L-G09RevD.01 17-Dec-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 273.58509999999984 0 1 AuxInfo=1/0/N:14,19,10,8,9,15,16,17,12,13,11,18,1,7,4,5,6,3,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33ClOOO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s11;s7s11;s10;s12;s13;s1s15s16;s3s4s12;s3;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19538.inp" -scrdir="/scratch/" chk=000235650.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235650 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 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 19 19 19 17 9 11 18 19 18 7 7 13 9 10 20 21 22 23 14 24 25 12 13 15 18 16 26 27 28 17 29 17 30 31 32 33 1.7141 1.4647 1.3418 1.3791 1.4547 1.2065 1.2228 1.215 1.4733 1.5208 1.535 1.1105 1.1101 1.1016 1.1123 1.5259 1.1081 1.1084 1.4165 1.4312 1.4013 1.483 1.4014 1.0975 1.0965 1.0962 1.3981 1.0972 1.3935 1.1014 1.0948 1.0947 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 5 5 6 9 9 9 10 10 20 2 2 2 8 8 22 8 8 8 14 14 24 2 2 12 11 11 15 7 7 11 10 10 10 26 26 27 12 12 17 13 13 17 1 1 15 3 3 4 3 3 3 31 31 32 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 19 6 13 13 10 20 21 20 21 21 8 22 23 22 23 23 14 24 25 24 25 25 12 13 13 15 18 18 11 16 16 26 27 28 27 28 28 17 29 29 17 30 30 15 16 16 4 12 12 31 32 33 32 33 33 123.9501 116.6253 124.8738 116.4448 118.6813 110.703 109.6479 111.4133 110.1223 109.7907 105.0192 110.0027 110.1135 98.2986 115.1655 112.5269 109.4466 111.2694 109.985 110.0318 109.5366 109.6706 106.2191 129.2733 111.9328 118.7939 119.8188 125.2571 114.9241 121.3603 118.0405 120.5991 111.6433 111.8035 111.217 107.2873 107.3094 107.3324 120.3056 119.9471 119.7473 119.2725 119.5684 121.159 119.3309 119.4688 121.2002 122.0349 109.2344 128.6864 110.3946 108.8469 102.5558 110.7185 112.2799 111.7214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 19 19 18 18 18 5 5 6 6 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 24 24 24 25 25 25 2 2 13 13 2 2 12 12 11 11 18 18 11 11 15 15 7 7 11 11 12 12 29 29 13 13 30 30 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 9 9 9 11 11 18 18 19 19 19 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 8 22 23 12 13 4 12 31 32 33 11 16 11 16 2 22 23 2 22 23 2 22 23 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 15 18 15 18 7 16 7 16 17 29 17 29 3 4 3 4 17 30 17 30 1 16 1 16 1 15 1 15 77.6553 -50.3136 -164.6265 4.383 -175.5412 -2.1101 175.6663 50.0829 -71.6343 169.8979 177.1995 -2.7577 -2.9018 177.141 170.2476 -64.6274 61.7497 48.5497 173.6747 -59.9482 -67.2724 57.8527 -175.7703 178.6236 57.0621 -59.6137 -59.9579 178.4806 61.8048 55.2025 -66.3591 176.9652 -60.386 59.8175 179.7846 61.4364 -178.3601 -58.393 177.6415 -62.155 57.8122 -178.7414 1.192 1.1783 -178.8882 -0.7958 179.1604 179.2712 -0.7727 -0.7664 179.213 179.2935 -0.7271 74.1233 -108.2918 -105.9404 71.6446 179.8978 0.0581 -0.0598 -179.8995 -179.9495 -0.0868 0.071 179.9337 -179.6387 0.4988 0.1984 -179.6642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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= 10731 NPrTT= 54396 LenC2= 9439 LenP2D= 30286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.76D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00219 0.00236 0.00366 0.00404 0.00470 0.00878 0.01281 0.01582 0.01742 0.01965 0.02070 0.02111 0.02118 0.02140 0.02158 0.02828 0.03574 0.03725 0.04138 0.04801 0.04847 0.05528 0.05563 0.05708 0.05892 0.06994 0.08130 0.08305 0.08679 0.10183 0.10527 0.11486 0.12087 0.12149 0.13809 0.15412 0.15704 0.15944 0.15994 0.16016 0.16043 0.16133 0.16160 0.20413 0.21511 0.21860 0.22198 0.23026 0.23559 0.24798 0.24833 0.24895 0.25047 0.25425 0.26379 0.26717 0.27595 0.29232 0.29934 0.30743 0.31745 0.32307 0.32617 0.32708 0.32778 0.32817 0.33422 0.33779 0.33987 0.34018 0.34073 0.34090 0.34161 0.34198 0.34262 0.34308 0.34367 0.35670 0.37734 0.38751 0.39518 0.43078 0.44841 0.45540 0.46243 0.48825 0.51078 0.56792 0.72043 0.88530 0.94320 0.99537 RFO step: Lambda=-6.55681144D-08. 1 2 3 0.00128446 0.00000105 0.00000000 0.00000095 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.42899 2.82403 2.59715 2.63513 2.80779 2.37147 2.44952 2.42908 2.80013 2.89110 2.92530 2.09054 2.09126 2.09586 2.08223 2.91750 2.09601 2.09624 2.71080 2.71135 2.68402 2.83132 2.65889 2.08958 2.08959 2.08809 2.64800 2.06717 2.65151 2.06530 2.08437 2.08307 2.07590 2.12972 2.01256 2.17067 2.03877 2.07318 1.94673 1.89685 1.91449 1.91802 1.92016 1.86568 1.86386 1.90857 1.87692 1.95266 1.95215 1.90738 1.95685 1.91498 1.91114 1.90993 1.90984 1.85849 2.21040 2.02892 2.04242 2.09396 2.20034 1.98577 2.11748 2.02738 2.13791 1.93778 1.93691 1.94207 1.87926 1.88230 1.88297 2.10484 2.06229 2.11581 2.07133 2.07944 2.13214 2.08803 2.08387 2.11110 2.14296 1.95990 2.17530 1.92675 1.91815 1.82557 1.90529 1.94619 1.94093 2.44515 0.32921 -1.74009 0.55844 -2.52327 0.00458 3.04306 1.06511 -1.03749 -3.12249 2.52860 -0.58248 -0.64748 2.52462 3.07472 -1.12077 1.02577 0.95750 3.04519 -1.09146 -1.07656 1.01113 -3.12551 -3.12739 1.02974 -1.00413 -1.02251 3.13461 1.10074 1.02717 -1.09889 -3.13276 -1.04658 1.04288 3.13987 1.08237 -3.11136 -1.01437 3.11261 -1.08112 1.01587 -2.97495 0.25688 0.10635 -2.94501 -0.11398 2.99514 3.08154 -0.09252 -0.05645 3.10851 3.00547 -0.11276 0.52919 -2.71777 -2.52700 0.50922 3.13582 0.01906 0.02513 -3.09163 -3.13551 -0.01454 -0.01801 3.10296 -3.13180 0.03037 -0.01582 -3.13684 -0.00002 0.00001 -0.00005 0.00001 -0.00002 -0.00002 0.00001 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00008 0.00001 0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 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 0.00007 0.00008 -0.00012 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00014 -0.00006 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00013 0.00003 -0.00009 0.00003 0.00006 0.00000 0.00001 0.00001 0.00006 0.00000 -0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00000 -0.00001 0.00006 -0.00005 -0.00009 -0.00008 0.00021 -0.00005 0.00000 0.00001 0.00007 -0.00019 0.00009 0.00004 -0.00009 0.00008 0.00002 0.00002 -0.00009 -0.00003 0.00003 0.00005 -0.00012 0.00017 -0.00004 0.00008 -0.00017 0.00008 0.00003 0.00007 -0.00011 0.00006 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00006 0.00006 0.00000 0.00010 -0.00007 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00005 0.00000 -0.00004 0.00001 0.00002 -0.00004 0.00082 0.00084 0.00080 -0.00031 -0.00038 -0.00024 -0.00017 -0.00154 -0.00159 -0.00152 0.00034 0.00046 0.00040 0.00052 -0.00043 -0.00059 -0.00053 -0.00026 -0.00043 -0.00036 -0.00034 -0.00051 -0.00044 -0.00025 -0.00024 -0.00025 -0.00043 -0.00043 -0.00044 -0.00046 -0.00045 -0.00046 -0.00092 -0.00087 -0.00094 -0.00090 -0.00085 -0.00092 -0.00084 -0.00079 -0.00086 0.00031 0.00056 0.00038 0.00063 -0.00028 -0.00041 -0.00034 -0.00046 -0.00002 0.00005 -0.00025 -0.00018 -0.00014 -0.00007 0.00010 0.00017 0.00006 0.00002 0.00019 0.00014 -0.00024 -0.00028 -0.00031 -0.00035 0.00016 0.00020 0.00020 0.00025 -0.00007 0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00005 0.00004 -0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00008 0.00005 0.00004 -0.00002 0.00006 -0.00003 0.00000 0.00001 -0.00002 -0.00008 0.00005 -0.00003 0.00011 -0.00008 0.00003 0.00002 -0.00003 0.00006 0.00000 -0.00002 -0.00003 -0.00006 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00004 -0.00006 0.00002 -0.00001 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00011 0.00008 0.00000 0.00005 -0.00006 -0.00016 -0.00027 -0.00032 -0.00040 -0.00011 0.00023 0.00026 -0.00123 -0.00118 -0.00110 0.00093 0.00085 0.00099 0.00091 -0.00045 -0.00037 -0.00032 -0.00047 -0.00040 -0.00034 -0.00046 -0.00039 -0.00033 0.00017 0.00017 0.00019 0.00023 0.00023 0.00025 0.00021 0.00022 0.00024 -0.00007 -0.00009 -0.00008 -0.00009 -0.00011 -0.00010 -0.00014 -0.00016 -0.00015 0.00021 0.00020 -0.00008 -0.00009 -0.00014 -0.00005 0.00012 0.00021 -0.00010 0.00009 -0.00009 0.00010 0.00002 0.00006 0.00000 0.00004 -0.00007 -0.00009 -0.00016 -0.00018 0.00015 0.00015 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00010 -0.00015 0.00001 -0.00004 0.00000 0.00001 0.00008 -0.00010 -0.00007 0.00006 0.00003 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00014 0.00001 -0.00013 0.00005 0.00007 -0.00001 0.00002 0.00001 0.00009 0.00001 -0.00008 0.00001 -0.00002 0.00001 0.00002 -0.00008 -0.00002 -0.00009 0.00011 -0.00001 -0.00011 -0.00002 0.00018 -0.00005 0.00001 -0.00001 -0.00001 -0.00014 0.00006 0.00014 -0.00018 0.00012 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00018 0.00020 -0.00003 0.00009 -0.00016 0.00006 0.00008 0.00004 -0.00013 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00008 -0.00003 0.00014 -0.00013 -0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00002 0.00010 -0.00012 0.00004 0.00001 0.00007 -0.00010 0.00066 0.00057 0.00048 -0.00071 -0.00049 -0.00001 0.00009 -0.00277 -0.00277 -0.00262 0.00128 0.00131 0.00139 0.00142 -0.00088 -0.00097 -0.00084 -0.00073 -0.00082 -0.00070 -0.00081 -0.00090 -0.00077 -0.00008 -0.00007 -0.00006 -0.00021 -0.00019 -0.00019 -0.00024 -0.00023 -0.00022 -0.00099 -0.00096 -0.00102 -0.00099 -0.00096 -0.00102 -0.00098 -0.00095 -0.00102 0.00052 0.00076 0.00030 0.00054 -0.00042 -0.00046 -0.00021 -0.00025 -0.00011 0.00014 -0.00034 -0.00008 -0.00012 -0.00001 0.00011 0.00022 -0.00001 -0.00007 0.00003 -0.00003 -0.00009 -0.00013 -0.00036 -0.00039 0.00014 0.00018 0.00020 0.00024 3.42900 2.82414 2.59700 2.63515 2.80775 2.37147 2.44953 2.42916 2.80003 2.89103 2.92536 2.09057 2.09125 2.09586 2.08224 2.91745 2.09601 2.09624 2.71093 2.71136 2.68389 2.83136 2.65896 2.08957 2.08961 2.08810 2.64809 2.06718 2.65143 2.06531 2.08436 2.08308 2.07592 2.12964 2.01254 2.17058 2.03888 2.07317 1.94662 1.89683 1.91467 1.91797 1.92018 1.86567 1.86384 1.90843 1.87697 1.95280 1.95197 1.90749 1.95689 1.91498 1.91110 1.90990 1.90985 1.85851 2.21022 2.02912 2.04239 2.09405 2.20018 1.98583 2.11756 2.02742 2.13778 1.93783 1.93690 1.94207 1.87926 1.88231 1.88293 2.10479 2.06237 2.11577 2.07147 2.07932 2.13212 2.08802 2.08393 2.11106 2.14297 1.95989 2.17531 1.92685 1.91804 1.82561 1.90530 1.94626 1.94084 2.44581 0.32979 -1.73961 0.55773 -2.52376 0.00456 3.04315 1.06234 -1.04026 -3.12511 2.52988 -0.58117 -0.64609 2.52605 3.07384 -1.12174 1.02493 0.95676 3.04436 -1.09215 -1.07737 1.01023 -3.12628 -3.12747 1.02967 -1.00419 -1.02272 3.13442 1.10056 1.02692 -1.09912 -3.13299 -1.04757 1.04192 3.13885 1.08138 -3.11232 -1.01539 3.11162 -1.08207 1.01486 -2.97443 0.25763 0.10665 -2.94446 -0.11440 2.99469 3.08132 -0.09277 -0.05656 3.10865 3.00513 -0.11284 0.52907 -2.71778 -2.52690 0.50944 3.13581 0.01899 0.02515 -3.09167 -3.13561 -0.01467 -0.01837 3.10257 -3.13166 0.03054 -0.01563 -3.13661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.005851 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037599e-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 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 19 19 19 17 9 11 18 19 18 7 7 13 9 10 20 21 22 23 14 24 25 12 13 15 18 16 26 27 28 17 29 17 30 31 32 33 1.8145 1.4944 1.3744 1.3945 1.4858 1.2549 1.2962 1.2854 1.4818 1.5299 1.548 1.1063 1.1066 1.1091 1.1019 1.5439 1.1092 1.1093 1.4345 1.4348 1.4203 1.4983 1.407 1.1058 1.1058 1.105 1.4013 1.0939 1.4031 1.0929 1.103 1.1023 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 18 5 5 6 9 9 9 10 10 20 2 2 2 8 8 22 8 8 8 14 14 24 2 2 12 11 11 15 7 7 11 10 10 10 26 26 27 12 12 17 13 13 17 1 1 15 3 3 4 3 3 3 31 31 32 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 19 6 13 13 10 20 21 20 21 21 8 22 23 22 23 23 14 24 25 24 25 25 12 13 13 15 18 18 11 16 16 26 27 28 27 28 28 17 29 29 17 30 30 15 16 16 4 12 12 31 32 33 32 33 33 122.0242 115.3113 124.3705 116.8129 118.7843 111.5392 108.6816 109.6922 109.8945 110.0173 106.8957 106.7911 109.3528 107.5394 111.8789 111.8498 109.2846 112.1193 109.7205 109.5 109.431 109.4256 106.4838 126.6463 116.2484 117.0223 119.9753 126.0701 113.7762 121.3224 116.1602 122.4932 111.0269 110.977 111.2724 107.6735 107.8481 107.8863 120.5987 118.1606 121.2268 118.6783 119.1433 122.1624 119.6353 119.3971 120.9572 122.7826 112.2939 124.6353 110.3946 109.902 104.5976 109.1651 111.5082 111.2072 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 19 19 18 18 18 5 5 6 6 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 24 24 24 25 25 25 2 2 13 13 2 2 12 12 11 11 18 18 11 11 15 15 7 7 11 11 12 12 29 29 13 13 30 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 9 9 9 11 11 18 18 19 19 19 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 8 22 23 12 13 4 12 31 32 33 11 16 11 16 2 22 23 2 22 23 2 22 23 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 15 18 15 18 7 16 7 16 17 29 17 29 3 4 3 4 17 30 17 30 1 16 1 16 1 15 1 140.0967 18.8625 -99.6998 31.9961 -144.5729 0.2622 174.3543 61.0263 -59.4441 -178.9056 144.8784 -33.3737 -37.0977 144.6502 176.1686 -64.2156 58.7723 54.8604 174.4763 -62.5358 -61.6824 57.9335 -179.0786 -179.186 58.9997 -57.5325 -58.5855 179.6001 63.0679 58.8524 -62.962 -179.4942 -59.9646 59.7524 179.9012 62.0151 -178.2678 -58.119 178.3393 -61.9437 58.2051 -170.452 14.7179 6.0936 -168.7364 -6.5308 171.6091 176.559 -5.301 -3.2343 178.1044 172.2006 -6.4607 30.3204 -155.7168 -144.7865 29.1763 179.6694 1.0921 1.4397 -177.1376 -179.6517 -0.8332 -1.0319 177.7866 -179.4388 1.7399 -0.9066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.58509999999984 AuxInfo=1/0/N:14,19,10,8,9,15,16,17,12,13,11,18,1,7,4,5,6,3,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33ClOOO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s11;s7s11;s10;s12;s13;s1s15s16;s3s4s12;s3;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854877 0.000000 5.821803 3.428256 0.000000 5.668036 3.946218 2.263341 0.000000 5.163064 3.917553 6.588740 6.999743 0.000000 6.241912 2.350213 5.566203 6.137413 2.161087 0.000000 5.149198 2.699279 5.525023 5.987283 1.222762 1.215004 0.000000 7.235676 2.445840 3.788007 3.285298 6.009921 4.403160 4.854958 0.000000 6.899327 1.464724 3.084883 3.547884 5.360534 3.607979 4.140307 1.520789 0.000000 8.625837 3.798431 4.443427 3.931361 7.470848 5.715511 6.300884 1.534991 2.513866 0.000000 4.525351 1.341846 3.130350 3.498627 3.605238 2.806253 2.532581 3.174505 2.478153 4.616412 0.000000 3.998098 2.492692 2.334196 2.427259 4.746687 4.217546 3.813543 3.504887 3.060105 4.788371 1.416521 0.000000 3.988424 2.298621 4.400413 4.748923 2.295749 2.316302 1.473341 4.358575 3.703434 5.857498 1.431233 2.451117 0.000000 9.245290 4.968068 5.544527 4.450583 8.356158 6.754350 7.259145 2.526670 3.871339 1.525943 5.624036 5.668452 6.786231 0.000000 2.690824 3.722956 3.257174 3.121496 4.923983 4.993019 4.275967 4.795554 4.452475 6.084297 2.438111 1.401329 2.803092 6.815793 0.000000 2.688835 3.606544 4.945919 5.134005 2.681024 3.559820 2.464932 5.454814 4.920733 6.957918 2.460544 2.827133 1.401395 7.771364 2.432045 0.000000 1.714077 4.141896 4.471065 4.455546 4.073810 4.724155 3.745990 5.618433 5.205499 7.038508 2.811334 2.428096 2.411499 7.768650 1.398094 1.393462 0.000000 5.111477 3.126798 1.379076 1.206521 6.132387 5.279381 5.105260 3.221024 2.970344 4.124324 2.575047 1.482957 3.853527 4.975480 2.431952 4.305137 3.738237 0.000000 7.037331 4.634557 1.454719 2.685725 8.015674 6.860151 6.922630 4.409809 3.917907 4.592603 4.520476 3.692037 5.836778 5.591264 4.514742 6.379899 5.809716 2.411681 0.000000 7.396435 2.611420 4.735963 4.126875 5.617078 4.035190 4.545380 1.110537 2.163754 2.182289 3.399459 4.005775 4.299292 2.780024 5.195650 5.433453 5.794692 4.049570 5.480868 0.000000 6.557315 2.784629 3.481904 2.402102 6.114198 4.828552 5.018058 1.110089 2.185819 2.177700 3.029147 2.967006 4.241303 2.736983 4.112288 5.111452 5.042422 2.581737 4.128053 1.761968 0.000000 6.866006 2.113902 2.180458 3.152426 5.951610 4.339106 4.743120 2.225088 1.101573 2.870409 2.749846 2.924747 4.092543 4.273359 4.297154 5.162862 5.230451 2.474031 2.898450 3.121329 2.588281 0.000000 7.747763 1.962911 3.947608 4.634711 5.507531 3.497564 4.311094 2.201425 1.112336 2.814056 3.232975 4.046077 4.231690 4.234838 5.415648 5.560623 6.036175 4.036314 4.671724 2.541117 3.126438 1.807385 0.000000 8.702734 4.138846 3.908740 3.597587 7.991160 6.263630 6.789960 2.178724 2.739771 1.108128 4.838334 4.775074 6.194858 2.165036 6.057151 7.227120 7.153486 3.827695 3.759816 3.100563 2.558382 2.647046 3.132285 0.000000 9.360554 4.052451 5.095890 4.926484 7.632629 5.697006 6.466788 2.179516 2.761016 1.108387 5.099608 5.499662 6.252277 2.166949 6.852809 7.472181 7.714613 4.958312 5.248541 2.533872 3.097453 3.219153 2.600854 1.772734 0.000000 8.764754 5.175845 5.339751 3.860993 8.479465 7.079979 7.413890 2.798653 4.197718 2.183627 5.579381 5.382814 6.754162 1.097456 6.386561 7.578449 7.402704 4.603404 5.354043 3.153803 2.551022 4.478776 4.796637 2.531478 3.092727 0.000000 9.410263 5.105000 6.258534 5.115267 8.138828 6.582640 7.115922 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22404 0.97442 1.00971 1.08917 0.92410 1.78975 1.80347 1.79579 0.22794 0.22681 0.22771 0.76311 0.93770 0.83715 0.66435 0.94403 0.80193 1.13229 0.85929 0.94795 0.88504 1.04529 1.21504 1.19750 0.20016 0.35700 0.35726 1.13238 0.85928 0.95137 0.88317 1.22772 1.06530 1.14116 0.43270 0.24688 0.31101 1.13246 0.85917 0.97395 0.85089 1.04248 1.21211 1.15324 0.29502 0.36255 0.29992 1.13259 0.85895 0.97985 0.90693 1.07821 1.09264 1.18368 0.29416 0.28387 0.38585 1.13262 0.85887 0.98635 0.90165 0.98981 1.35282 1.00425 0.23308 0.40388 0.28122 1.15947 0.83054 0.89914 0.55575 0.98115 1.01256 0.99722 0.12987 0.18625 0.22159 1.17425 0.81423 0.72458 0.61833 0.87225 0.92555 0.88355 0.07778 0.16290 0.11159 1.17442 0.81401 0.74858 0.65484 0.76252 0.88916 0.93908 0.06098 0.16975 0.14087 1.17428 0.81428 0.72389 0.60875 0.86500 0.90494 0.89279 0.07978 0.16133 0.12591 1.17436 0.81379 0.77562 0.29447 0.81872 0.93549 0.81277 0.01313 0.10909 0.14343 1.17418 0.81391 0.74947 0.36497 0.89552 0.88607 0.88241 -0.00850 -0.16273 0.06400 1.17427 0.81387 0.75643 0.39226 0.92163 0.81758 0.86627 -0.06623 0.01245 0.09959 1.17422 0.81435 0.72601 0.67813 0.90506 0.92677 0.88918 0.19078 0.23099 0.16596 1.17437 0.81391 0.75259 0.56882 0.86715 0.92373 0.82976 0.07391 0.17458 0.17338 1.17435 0.81395 0.75220 0.56759 0.88740 0.92769 0.81156 0.16228 0.10073 0.13764 1.17429 0.81399 0.74560 0.62504 0.83091 0.94666 0.84747 0.01815 0.02473 0.13085 1.17449 0.81368 0.80297 0.26621 0.81606 0.87749 0.80452 0.16798 0.10037 0.10019 1.17433 0.81430 0.75363 0.66841 0.92910 0.74079 0.98088 0.16572 0.07817 0.20093 0.50931 0.26589 0.51177 0.25096 0.51546 0.23982 0.51095 0.25124 0.51470 0.29557 0.51371 0.28322 0.51324 0.26146 0.51399 0.26819 0.51483 0.26352 0.50909 0.22016 0.49862 0.19280 0.51217 0.24444 0.51335 0.23833 0.51383 0.24456 2.3651 -5.7487 0.4057 6.2294 -114.2386 -124.6405 -122.1978 2.8657 4.8729 -12.8855 6.1204 -4.2816 -1.8388 2.8657 4.8729 -12.8855 68.8564 -144.8264 21.2169 31.0204 -11.2035 15.8248 16.0165 -20.1100 -6.3667 -9.4071 -4350.2628 -2733.4632 -1094.4914 529.3541 -448.1157 628.7090 -294.5107 -452.2173 -134.8771 -1187.1401 -916.3154 -646.9645 -45.1349 -98.7900 188.2323 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 0 273.58509999999984 AuxInfo=1/0/N:14,19,10,8,9,15,16,17,12,13,11,18,1,7,4,5,6,3,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33ClOOO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s11;s7s11;s10;s12;s13;s1s15s16;s3s4s12;s3;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026597 0.000000 6.315760 2.978010 0.000000 5.401456 4.323279 2.326876 0.000000 5.327429 3.960502 6.502649 7.183826 0.000000 6.308988 2.711153 5.247880 6.613767 2.283370 0.000000 5.230682 2.816704 5.313033 6.236911 1.296231 1.285415 0.000000 8.040368 2.427929 4.359863 5.577392 5.370948 4.263989 4.540810 0.000000 6.942779 1.494415 2.884129 4.114240 5.208249 4.064437 4.188901 1.529905 0.000000 9.215785 3.825148 5.039398 6.078213 6.857608 5.802000 6.074647 1.548003 2.544779 0.000000 4.665703 1.374352 2.945151 3.732679 3.615169 2.944793 2.542570 3.636557 2.510048 4.957836 0.000000 4.119205 2.509995 2.403012 2.440675 4.775152 4.323003 3.824396 4.486603 3.097606 5.544883 1.434491 0.000000 4.091573 2.385719 4.290938 4.884200 2.368252 2.383731 1.481764 4.509006 3.710253 5.953244 1.434786 2.446752 0.000000 10.408266 4.991206 6.533115 7.603309 7.451740 6.480056 6.834009 2.565082 3.922059 1.543874 6.180366 6.928055 6.982632 0.000000 2.787595 3.767406 3.585214 2.857160 4.972433 5.051849 4.279805 5.755223 4.445370 6.815611 2.472045 1.420324 2.799582 8.161628 0.000000 2.785821 3.695074 5.048430 5.112060 2.777042 3.548108 2.452287 5.779927 4.898965 7.157317 2.491446 2.846121 1.407024 8.213731 2.440296 0.000000 1.814544 4.214631 4.749755 4.256566 4.152192 4.739678 3.745852 6.289110 5.175407 7.510552 2.851378 2.450922 2.417291 8.719515 1.401264 1.403121 0.000000 5.212731 3.152748 1.394453 1.254926 6.179042 5.413263 5.140203 4.676504 3.157460 5.403958 2.614082 1.498269 3.866332 6.911506 2.445000 4.328702 3.755840 0.000000 7.485331 4.327130 1.485820 2.724462 7.979359 6.625967 6.777628 5.246806 3.905477 5.565929 4.423870 3.765879 5.775959 7.056949 4.788194 6.485077 6.054834 2.433884 0.000000 8.512038 2.604399 4.688855 6.247923 5.334152 3.879586 4.455596 1.106266 2.156077 2.187607 3.952118 4.982577 4.692189 2.802798 6.282998 6.059254 6.724473 5.226256 5.569444 0.000000 7.745119 2.677361 5.029860 5.963656 4.771497 4.098466 4.166717 1.106648 2.169400 2.189470 3.672540 4.626556 4.263539 2.806970 5.730532 5.453911 6.068680 5.091652 6.060914 1.777668 0.000000 6.514059 2.135845 2.944550 3.492273 5.479218 4.739752 4.580473 2.198928 1.109084 2.855014 2.618585 2.797704 3.841157 4.284547 4.007281 4.805252 4.848727 2.773347 3.912783 3.095705 2.524002 0.000000 7.474103 2.107100 2.330623 3.973744 6.044529 4.616564 4.914873 2.193062 1.101870 2.807850 3.066508 3.409890 4.384248 4.243179 4.820989 5.554648 5.714011 3.043193 3.079383 2.533693 3.100317 1.803160 0.000000 8.980133 4.162461 5.094905 5.704027 7.142977 6.355458 6.423360 2.187528 2.784739 1.109161 5.074578 5.440044 6.109546 2.180166 6.605314 7.174766 7.367503 5.224262 5.569345 3.102996 2.545438 2.642499 3.138817 0.000000 9.643678 4.110549 4.753436 5.996033 7.525575 6.211487 6.609166 2.184771 2.769686 1.109282 5.274783 5.740285 6.410403 2.180185 7.084330 7.639325 7.910689 5.350374 5.025966 2.540862 3.102527 3.188946 2.575986 1.777348 0.000000 10.229126 5.162990 7.036194 7.926934 7.079503 6.420338 6.640553 2.829877 4.251706 2.198025 6.248962 7.064204 6.876132 1.105756 8.189666 8.036985 8.609634 7.238501 7.713438 3.164387 2.619796 4.496189 4.809941 2.545685 3.106815 0.000000 10.818588 5.120743 6.791130 8.139695 7.467343 6.277408 6.821391 2.827441 4.241272 2.197401 6.413008 7.298443 7.145857 1.105766 8.581926 8.455996 9.080554 7.329713 7.328043 2.612709 3.166078 4.838451 4.460731 3.106318 2.544459 1.785448 0.000000 11.262653 5.939205 7.160550 8.122399 8.526247 7.564184 7.905174 3.529739 4.738835 2.200532 7.099549 7.722268 7.979014 1.104971 8.953560 9.180861 9.598087 7.551826 7.500935 3.818572 3.823124 4.983110 4.929496 2.523900 2.524420 1.786792 1.787234 0.000000 2.936689 4.658172 3.844106 2.492108 6.042783 6.121367 5.373472 6.505036 5.126528 7.412170 3.451032 2.163434 3.893222 8.819878 1.093899 3.436426 2.179332 2.576241 4.784288 7.103156 6.543733 4.559090 5.378891 7.093399 7.607125 8.891723 9.307947 9.529336 0.000000 2.949458 4.541749 6.108115 6.184953 2.464636 3.787228 2.619679 6.523762 5.802194 7.944760 3.468061 3.938723 2.161463 8.881763 3.441556 1.092909 2.189933 5.420706 7.551419 6.729472 6.083262 5.756444 6.509099 7.997194 8.493457 8.612907 9.077585 9.883454 4.356634 0.000000 7.900595 4.661320 2.136940 2.721955 8.415477 7.180466 7.268652 5.144373 3.908241 5.187891 4.843378 4.147859 6.253408 6.680757 5.166096 6.968579 6.490177 2.734654 1.103003 5.623858 5.956262 3.720431 3.124016 5.028262 4.626527 7.350939 7.079950 6.996837 5.089120 8.053906 0.000000 7.356088 5.106860 2.130222 2.691239 8.505618 7.255994 7.325235 6.264005 4.856831 6.631010 4.956099 4.072583 6.211552 8.136013 4.824785 6.724168 6.116518 2.715315 1.102316 6.595575 7.017868 4.768621 4.114504 6.573856 6.116754 8.762935 8.422956 8.575532 4.618005 7.780110 1.797227 0.000000 8.259108 4.514088 2.058429 3.789337 8.240340 6.629238 6.984478 5.288696 4.111596 5.578339 4.846065 4.458599 6.165220 6.976876 5.582238 7.014067 6.752749 3.311047 1.098520 5.412135 6.215302 4.385445 3.118283 5.773274 4.894351 7.733407 7.097487 7.411714 5.698708 8.041606 1.819847 1.816019 0.000000 0.3750618 0.2155731 0.1554979 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 217 218 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 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 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= 10731 NPrTT= 54396 LenC2= 9282 LenP2D= 29423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.20D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 215 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1354.79809953651 -1354.74555439778 0.052545138727 -1355.14366733805 -0.398112940267 -1354.93849752621 0.205169811837 -1355.22626999831 -0.287772472097 -1355.25652862489 -0.030258626583 -1355.26796185556 -0.011433230668 -1355.27443422449 -0.006472368935 -1355.27470953778 -0.000275313288 -1355.27472088556 -0.000011347774 -1355.27472408082 -0.000003195268 -1355.27454893644 0.000175144385 -1355.27454936995 -0.000000433511 -1355.27454886531 0.000000504639 -1355.27454946924 -0.000000603934 -1355.27454960670 -0.000000137454 -1355.27454961031 -0.000000003614 -1355.27454961069 -0.000000000377 -1355.27454961084 -0.000000000153 -1355.27454961085 -0.000000000004 -1355.27454961 20 1.351390170620e+03 -6.405795663345e+03 2.089626929228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.30509564e-01 -2.26170380e+00 1.59611950e-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 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040155921 -0.003687508 -0.029109228 0.012751399 -0.012003820 0.007776147 -0.013450487 0.005974794 0.012853888 0.035835149 -0.023325421 -0.054675097 -0.066747222 0.072604378 -0.018162372 0.072372579 0.019406624 0.064397680 -0.010446192 -0.061109801 -0.034900553 0.002679149 0.001426219 -0.005923207 0.003018409 0.009689250 0.011810810 0.000807629 -0.000710639 0.002141434 -0.012977613 0.012048269 -0.001779151 -0.000715137 0.003567469 -0.004006128 -0.008256739 -0.017069480 -0.013100900 0.005497264 -0.002809270 -0.002762448 -0.000929406 -0.003610540 -0.005093128 -0.003867531 0.012051151 0.002866952 0.024620564 0.001605220 0.018227882 -0.027325488 0.017839295 0.040766457 -0.000011281 -0.004638506 0.007835965 0.000393738 -0.001212562 0.004305957 0.002134282 -0.000790441 0.003552668 0.003303713 -0.000208678 0.000284547 0.005978300 -0.008394042 -0.004630779 -0.000596824 -0.001138172 -0.000009212 -0.000733411 0.000516359 0.000358994 -0.003243036 -0.002530563 -0.003709394 0.000697384 0.006247399 -0.000663881 0.005476190 -0.002812275 0.001076651 0.000815413 0.001345429 0.000916607 0.004348507 -0.003631554 0.001197559 0.005607203 -0.002612074 -0.001120881 0.000551780 -0.006013025 -0.002167357 0.002567635 -0.006013485 0.001443520 0.072604378 0.019731867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.31330329581 -1355.31332466037 -0.000021364567 -1355.31332439430 0.000000266070 -1355.31332465511 -0.000000260810 -1355.31332469791 -0.000000042795 -1355.31332470909 -0.000000011185 -1355.31332471128 -0.000000002186 -1355.31332471135 -0.000000000072 -1355.31332471134 0.000000000010 -1355.31332471 9 1.349977802083e+03 -6.295028704611e+03 2.035199135488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723125 -18.832788 -18.821007 -18.805691 -18.802684 -18.783268 -14.216274 -10.057140 -10.023535 -9.994114 -9.992315 -9.972513 -9.970799 -9.967599 -9.959492 -9.956170 -9.910060 -9.908678 -9.892630 -9.202053 -7.028126 -7.013902 -7.013570 -1.113888 -1.034015 -1.002285 -0.957377 -0.954412 -0.846231 -0.798399 -0.764776 -0.743723 -0.712006 -0.689762 -0.674130 -0.653115 -0.618543 -0.586884 -0.554592 -0.538222 -0.530445 -0.511299 -0.498135 -0.483260 -0.468067 -0.463871 -0.454402 -0.450025 -0.445340 -0.436774 -0.425688 -0.410271 -0.404643 -0.399951 -0.388493 -0.384361 -0.375992 -0.369525 -0.362589 -0.350789 -0.332456 -0.323375 -0.319591 -0.307597 -0.302874 -0.296549 -0.288654 -0.284783 -0.280992 -0.277629 -0.268562 -0.259747 -0.250921 -0.237659 -0.227165 -0.139936 -0.108605 -0.067786 -0.043510 -0.029602 0.013149 0.023739 0.056853 0.059811 0.070442 0.075740 0.085114 0.107256 0.117934 0.121820 0.126262 0.131792 0.135361 0.143478 0.147295 0.149605 0.159217 0.166958 0.170732 0.173455 0.178673 0.181410 0.185104 0.197246 0.210422 0.216146 0.221307 0.222610 0.232090 0.232912 0.243798 0.248711 0.258257 0.264694 0.269124 0.276409 0.283864 0.293022 0.294943 0.300484 0.307675 0.310864 0.318868 0.332458 0.339677 0.342332 0.354155 0.359954 0.366379 0.370646 0.383472 0.386636 0.396314 0.411006 0.421277 0.435640 0.444118 0.448300 0.456807 0.468471 0.485217 0.506535 0.509458 0.517801 0.526584 0.548535 0.554043 0.568020 0.588209 0.597018 0.603184 0.610301 0.641843 0.657847 0.670326 0.688605 0.691352 0.707991 0.717715 0.740016 0.756389 0.771583 0.794516 0.805718 0.820578 0.844901 0.849712 0.851071 0.861815 0.885691 0.899100 0.925776 0.929035 0.951068 0.953010 0.972933 0.983607 0.998365 1.011879 1.033573 1.041433 1.057716 1.076137 1.080187 1.091099 1.096396 1.113763 1.129868 1.153846 1.168518 1.187658 1.225600 1.231352 1.243197 1.258758 1.332402 1.364879 1.421060 1.567315 1.635628 1.685507 1.720773 1.778817 5.857785 5.890619 5.891350 8.804217 22.226098 22.457594 22.479055 22.485873 22.519000 22.563707 22.583987 22.628593 22.644589 22.646574 22.656598 22.738508 31.327492 41.449724 41.477541 41.521928 41.531737 41.553229 217.707966 137.016872 29.115839 29.115493 29.116585 29.116936 29.116882 22.047142 15.955901 15.955843 15.955653 15.953280 15.958485 15.958460 15.953423 15.953199 15.953367 15.959185 15.956892 15.957675 21.398228 20.478825 20.497893 20.497907 2.493313 2.477468 2.546859 2.824199 2.816692 1.775295 2.394506 1.817847 1.530668 2.040675 1.648268 1.775816 1.867452 1.609486 1.573640 2.008323 1.374001 1.908421 1.663038 1.581652 2.235975 1.585189 1.663822 1.217003 1.591915 1.604860 2.240686 1.982558 1.267652 1.336485 1.440978 1.181176 1.726223 1.540530 1.589024 1.212245 1.431773 1.868407 1.485376 1.644188 1.195352 1.997953 1.069771 2.394872 2.191984 1.483074 2.223610 2.486877 2.428708 2.402794 2.472581 2.077675 2.502138 2.002071 1.920169 2.348852 2.478110 2.323529 2.035847 2.148311 1.915502 1.809880 1.577146 1.197884 1.866574 1.200308 1.477198 1.471277 1.617164 1.359685 1.646467 1.753698 1.394803 1.522435 0.943404 1.605725 1.722602 1.698403 1.178616 2.156545 2.024593 2.060843 1.681543 1.539149 1.645130 1.704398 1.827871 1.671952 1.350381 1.516418 1.377483 2.103102 1.169873 1.741720 1.556748 1.517205 1.386169 1.538735 1.634387 1.618851 1.648494 1.660546 2.322482 2.111335 1.717447 2.000832 1.930563 1.942491 2.055290 2.262950 2.102398 2.295262 1.915024 2.022891 2.554585 2.013356 2.370830 2.204583 1.934863 2.032608 2.587963 2.332755 2.779247 2.606640 2.482458 2.275006 2.499367 2.267634 2.525053 2.473475 2.534338 2.962877 2.663531 2.734120 2.522731 2.510459 2.432628 2.567374 2.424921 2.533954 2.539273 2.601066 2.722341 2.796108 2.903183 2.761684 2.767697 2.715578 2.978609 2.721608 2.926101 2.886015 3.035193 2.848821 2.930324 2.700882 2.651341 2.679778 2.733853 2.723456 2.722053 2.949130 2.881145 3.152478 3.188890 2.827919 2.736581 2.930009 2.801437 2.800755 3.014266 2.809618 3.627209 3.207683 2.794761 4.973600 5.068619 5.335186 5.399932 5.403098 16.517214 16.519896 16.572643 34.868722 57.409739 57.407918 57.403983 57.398110 57.405037 57.405356 57.406715 57.388558 57.395814 57.392933 57.377283 57.384124 80.066918 105.851229 105.849786 105.841845 105.840254 105.839593 561.940818 1.349977802083D+03 PT12612S 2017-12-17T05:53:00.000+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 32 33 Cl O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.014992 -0.196824 -0.250971 -0.181793 -0.196727 -0.144542 0.026477 -0.365009 -0.354188 -0.350965 0.109127 0.340709 0.211883 -0.701454 -0.352204 -0.335401 -0.157691 0.076041 -0.506267 0.224794 0.237275 0.244718 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97479 1.01003 1.09153 0.92796 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0.39483 0.90703 0.80305 0.87581 -0.06215 -0.06947 0.12859 1.17426 0.81437 0.72509 0.68735 0.88040 0.89977 0.92176 0.16056 0.19114 0.22936 1.17439 0.81392 0.75480 0.57892 0.86472 0.95652 0.78638 0.11445 0.12679 0.16232 1.17437 0.81396 0.75589 0.56485 0.86971 0.95915 0.79038 0.13256 0.10422 0.15271 1.17442 0.81400 0.74103 0.67355 0.78886 0.95017 0.82062 0.02674 -0.04717 0.16600 1.17458 0.81383 0.79949 0.27436 0.75663 0.91248 0.78648 0.17926 0.07298 0.07112 1.17437 0.81432 0.75234 0.67711 0.96231 0.73142 0.93406 0.20205 0.07703 0.18042 0.50991 0.26687 0.51148 0.27933 0.51450 0.27746 0.51354 0.24556 0.51363 0.28934 0.51361 0.29258 0.51043 0.27403 0.51028 0.27420 0.51091 0.26976 0.50484 0.19514 0.50230 0.19116 0.50941 0.24636 0.50900 0.23736 0.51230 0.24755 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 Cl O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.026057 -0.223510 -0.272325 -0.231214 -0.204670 -0.165061 0.008660 -0.373524 -0.264171 -0.343371 0.153086 0.190480 0.274454 -0.684047 -0.333216 -0.317811 -0.108214 0.158786 -0.505444 0.223222 0.209194 0.208040 0.240899 0.197028 0.193814 0.215542 0.215515 0.219330 0.300020 0.306543 0.244237 0.253639 0.240145 0.00000 1.08778729e+00 -1.79920543e+00 3.54259557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7649 -4.5731 0.9004 5.4193 -109.5720 -130.2481 -120.0436 -5.1892 -1.3264 -12.3323 10.3826 -10.2935 -0.0891 -5.1892 -1.3264 -12.3323 111.4429 -51.0536 48.3324 37.1131 9.6014 23.6493 34.9498 -14.7358 48.8017 -4.1957 -5204.6919 -3015.8580 -1009.3244 86.4365 -621.9530 68.2757 -15.1995 -613.2485 111.7083 -1286.8273 -1045.7181 -591.9298 53.3014 -205.4469 32.0141 0 -1355.3133247 6.187E-9 2.057E-5 7.7191736,-7.6529568,-0.0662168,-3.8580231,-0.986169,-9.1687444 C01 [X(C12H14Cl1N1O5)] 1.0877873 -1.7992054 0.3542596 @ 0.000011530 -0.000006071 0.000012802 -0.000040033 -0.000011076 -0.000022564 0.000018557 -0.000005048 0.000007451 0.000014227 0.000019359 0.000006751 -0.000001585 0.000011275 0.000012856 0.000025938 0.000005648 0.000044235 -0.000043073 -0.000035226 -0.000049064 -0.000034364 -0.000005762 -0.000008664 0.000007515 -0.000021517 0.000004434 0.000020965 0.000004571 0.000002207 0.000032171 0.000051429 0.000036044 -0.000039794 -0.000002209 -0.000048681 0.000019851 0.000024869 0.000030771 -0.000018054 -0.000005179 -0.000015934 0.000057584 -0.000031494 0.000022861 -0.000011802 -0.000047966 -0.000011853 -0.000038386 0.000051533 -0.000010341 -0.000003277 -0.000038244 0.000007954 0.000011801 0.000013574 -0.000024070 -0.000001323 0.000007371 0.000004746 0.000011713 0.000002925 0.000000121 -0.000020693 0.000008519 -0.000008034 0.000019606 -0.000004653 0.000004004 -0.000003066 0.000009124 -0.000006212 0.000000951 -0.000002693 -0.000005004 0.000002279 0.000003860 -0.000003230 -0.000000180 0.000006941 -0.000000366 0.000002736 0.000005145 -0.000001144 -0.000010183 0.000000148 0.000005308 -0.000003314 0.000000664 0.000011852 -0.000000132 -0.000003213 -0.000003363 0.000003910 -0.000001477 0.000002944 0.000007926 -0.000005130 0.000001183 273.58509999999984 AuxInfo=1/0/N:14,19,10,8,9,15,16,17,12,13,11,18,1,7,4,5,6,3,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33ClOOO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s11;s7s11;s10;s12;s13;s1s15s16;s3s4s12;s3;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000235650 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.58509999999984 0 1 AuxInfo=1/0/N:14,19,10,8,9,15,16,17,12,13,11,18,1,7,4,5,6,3,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33ClOOO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s11;s7s11;s10;s12;s13;s1s15s16;s3s4s12;s3;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21286.inp" -scrdir="/scratch/" chk=000235650-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 000235650 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 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000202 0.000053 0.096365 0.029670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409806e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1554.5384384657 226 524 226 75 75 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 0 273.58509999999984 AuxInfo=1/0/N:14,19,10,8,9,15,16,17,12,13,11,18,1,7,4,5,6,3,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33ClOOO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s11;s7s11;s10;s12;s13;s1s15s16;s3s4s12;s3;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026597 0.000000 6.315760 2.978011 0.000000 5.401456 4.323279 2.326876 0.000000 5.327429 3.960502 6.502649 7.183826 0.000000 6.308988 2.711153 5.247880 6.613768 2.283370 0.000000 5.230682 2.816703 5.313032 6.236911 1.296231 1.285415 0.000000 8.040368 2.427929 4.359863 5.577392 5.370949 4.263989 4.540810 0.000000 6.942779 1.494415 2.884129 4.114240 5.208249 4.064437 4.188900 1.529905 0.000000 9.215785 3.825149 5.039398 6.078213 6.857608 5.802001 6.074647 1.548003 2.544780 0.000000 4.665703 1.374352 2.945151 3.732679 3.615169 2.944793 2.542570 3.636558 2.510049 4.957837 0.000000 4.119204 2.509996 2.403012 2.440675 4.775153 4.323004 3.824396 4.486603 3.097606 5.544883 1.434492 0.000000 4.091574 2.385718 4.290938 4.884200 2.368253 2.383731 1.481763 4.509006 3.710253 5.953244 1.434785 2.446752 0.000000 10.408266 4.991206 6.533114 7.603309 7.451740 6.480056 6.834008 2.565082 3.922059 1.543874 6.180366 6.928055 6.982631 0.000000 2.787594 3.767406 3.585214 2.857160 4.972434 5.051850 4.279806 5.755224 4.445371 6.815611 2.472045 1.420324 2.799583 8.161628 0.000000 2.785821 3.695073 5.048430 5.112060 2.777042 3.548108 2.452287 5.779927 4.898965 7.157317 2.491445 2.846121 1.407025 8.213730 2.440296 0.000000 1.814544 4.214630 4.749755 4.256566 4.152192 4.739677 3.745852 6.289110 5.175407 7.510553 2.851377 2.450922 2.417291 8.719514 1.401264 1.403121 0.000000 5.212731 3.152748 1.394452 1.254927 6.179042 5.413263 5.140202 4.676503 3.157460 5.403957 2.614083 1.498269 3.866332 6.911505 2.445001 4.328702 3.755840 0.000000 7.485330 4.327130 1.485821 2.724462 7.979359 6.625968 6.777628 5.246806 3.905477 5.565930 4.423871 3.765879 5.775959 7.056949 4.788194 6.485077 6.054834 2.433884 0.000000 8.512038 2.604399 4.688855 6.247923 5.334153 3.879587 4.455596 1.106266 2.156077 2.187608 3.952118 4.982577 4.692188 2.802797 6.282999 6.059254 6.724473 5.226255 5.569444 0.000000 7.745119 2.677361 5.029860 5.963657 4.771497 4.098466 4.166717 1.106649 2.169401 2.189470 3.672541 4.626557 4.263539 2.806970 5.730533 5.453911 6.068680 5.091652 6.060915 1.777668 0.000000 6.514059 2.135845 2.944550 3.492273 5.479218 4.739752 4.580472 2.198928 1.109083 2.855014 2.618585 2.797704 3.841157 4.284547 4.007281 4.805251 4.848726 2.773347 3.912783 3.095705 2.524002 0.000000 7.474103 2.107101 2.330623 3.973744 6.044530 4.616565 4.914873 2.193061 1.101870 2.807850 3.066509 3.409891 4.384248 4.243178 4.820990 5.554649 5.714011 3.043193 3.079384 2.533693 3.100318 1.803160 0.000000 8.980133 4.162461 5.094905 5.704028 7.142977 6.355459 6.423360 2.187528 2.784739 1.109161 5.074579 5.440044 6.109546 2.180166 6.605314 7.174766 7.367503 5.224262 5.569345 3.102996 2.545439 2.642500 3.138817 0.000000 9.643678 4.110550 4.753436 5.996033 7.525575 6.211487 6.609166 2.184770 2.769687 1.109282 5.274783 5.740285 6.410402 2.180184 7.084331 7.639325 7.910689 5.350374 5.025966 2.540862 3.102527 3.188947 2.575986 1.777349 0.000000 10.229127 5.162990 7.036194 7.926934 7.079503 6.420338 6.640554 2.829877 4.251706 2.198025 6.248962 7.064205 6.876132 1.105756 8.189667 8.036985 8.609634 7.238501 7.713438 3.164388 2.619796 4.496190 4.809941 2.545685 3.106814 0.000000 10.818589 5.120743 6.791130 8.139695 7.467343 6.277409 6.821391 2.827441 4.241273 2.197401 6.413008 7.298444 7.145857 1.105765 8.581927 8.455996 9.080554 7.329713 7.328044 2.612709 3.166078 4.838452 4.460732 3.106318 2.544459 1.785447 0.000000 11.262653 5.939206 7.160550 8.122398 8.526246 7.564184 7.905173 3.529739 4.738835 2.200532 7.099549 7.722268 7.979013 1.104971 8.953560 9.180860 9.598086 7.551826 7.500935 3.818571 3.823123 4.983110 4.929495 2.523900 2.524420 1.786791 1.787233 0.000000 2.936688 4.658172 3.844106 2.492108 6.042783 6.121367 5.373472 6.505036 5.126528 7.412171 3.451032 2.163434 3.893222 8.819878 1.093899 3.436426 2.179333 2.576241 4.784288 7.103157 6.543734 4.559090 5.378892 7.093399 7.607125 8.891724 9.307947 9.529336 0.000000 2.949459 4.541748 6.108115 6.184953 2.464636 3.787228 2.619679 6.523762 5.802194 7.944760 3.468060 3.938723 2.161463 8.881762 3.441556 1.092909 2.189933 5.420706 7.551419 6.729472 6.083262 5.756444 6.509100 7.997194 8.493457 8.612907 9.077585 9.883454 4.356634 0.000000 7.900595 4.661320 2.136940 2.721955 8.415477 7.180466 7.268652 5.144372 3.908240 5.187890 4.843379 4.147858 6.253407 6.680756 5.166097 6.968579 6.490177 2.734654 1.103003 5.623857 5.956262 3.720431 3.124015 5.028261 4.626527 7.350938 7.079950 6.996837 5.089120 8.053906 0.000000 7.356087 5.106861 2.130222 2.691238 8.505618 7.255994 7.325235 6.264005 4.856831 6.631010 4.956100 4.072583 6.211552 8.136013 4.824785 6.724167 6.116519 2.715315 1.102316 6.595576 7.017869 4.768621 4.114505 6.573856 6.116755 8.762935 8.422957 8.575532 4.618004 7.780110 1.797227 0.000000 8.259107 4.514088 2.058429 3.789337 8.240340 6.629237 6.984477 5.288696 4.111596 5.578339 4.846065 4.458599 6.165219 6.976876 5.582238 7.014066 6.752749 3.311047 1.098521 5.412135 6.215302 4.385445 3.118283 5.773274 4.894351 7.733406 7.097487 7.411714 5.698708 8.041605 1.819848 1.816020 0.000000 C12H14ClNO5 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 0 273.58509999999984 AuxInfo=1/0/N:14,19,10,8,9,15,16,17,12,13,11,18,1,7,4,5,6,3,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33ClOOO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s11;s7s11;s10;s12;s13;s1s15s16;s3s4s12;s3;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3750618 0.2155731 0.1554979 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= 54396 LenC2= 9282 LenP2D= 29423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.20D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1354.81505741167 -1354.10644163137 0.708615780300 -1352.53095475363 1.575486877741 -1355.02278164049 -2.491826886857 -1355.12480896504 -0.102027324552 -1355.15378748592 -0.028978520883 -1355.28650267373 -0.132715187808 -1355.31144562427 -0.024942950537 -1355.31270978195 -0.001264157681 -1355.31318599832 -0.000476216369 -1355.31323373264 -0.000047734323 -1355.31324512209 -0.000011389445 -1355.31326146227 -0.000016340181 -1355.31326398872 -0.000002526455 -1355.31329485216 -0.000030863433 -1355.31329471730 0.000000134853 -1355.31329515744 -0.000000440138 -1355.31329520043 -0.000000042985 -1355.31329533184 -0.000000131419 -1355.31329535576 -0.000000023920 -1355.31329535633 -0.000000000568 -1355.31329535639 -0.000000000063 -1355.31329535642 -0.000000000027 -1355.31329535642 0.000000000005 -1355.31329536 24 1.349977885424e+03 -6.295028639687e+03 2.035199020441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858050. 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= 25651 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= 1.13D-14 1.00D-09 XBig12= 4.86D+02 1.27D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 4.34D+02 7.00D+00. 99 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.50D+00 1.72D-01. 99 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.40D-03 5.46D-03. 73 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.33D-07 4.12D-05. 16 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.48D-11 5.99D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 8.02D-15 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.810 -6.955 193.532 -26.850 -8.685 111.655 395.416 -19.045 382.070 -107.617 -30.560 233.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2279.100S 2017-12-17T06:02:47.000+01:00 -100.72314 -18.83279 -18.82101 -18.80569 -18.80267 -18.78327 -14.21627 -10.05714 -10.02353 -9.99412 -9.99232 -9.97251 -9.97080 -9.96760 -9.95949 -9.95617 -9.91005 -9.90867 -9.89263 -9.20207 -7.02814 -7.01392 -7.01359 -1.11388 -1.03402 -1.00228 -0.95737 -0.95441 -0.84623 -0.79840 -0.76478 -0.74372 -0.71201 -0.68976 -0.67413 -0.65312 -0.61854 -0.58688 -0.55459 -0.53822 -0.53045 -0.51130 -0.49814 -0.48326 -0.46807 -0.46387 -0.45440 -0.45003 -0.44534 -0.43677 -0.42569 -0.41027 -0.40464 -0.39995 -0.38849 -0.38436 -0.37599 -0.36953 -0.36259 -0.35079 -0.33246 -0.32338 -0.31959 -0.30760 -0.30287 -0.29655 -0.28866 -0.28478 -0.28099 -0.27763 -0.26856 -0.25975 -0.25092 -0.23765 -0.22717 -0.13994 -0.10861 -0.06778 -0.04351 -0.02960 0.01315 0.02374 0.05685 0.05981 0.07044 0.07574 0.08512 0.10725 0.11793 0.12183 0.12626 0.13179 0.13537 0.14348 0.14729 0.14960 0.15921 0.16696 0.17073 0.17346 0.17867 0.18141 0.18511 0.19724 0.21041 0.21615 0.22130 0.22261 0.23208 0.23292 0.24379 0.24872 0.25825 0.26470 0.26913 0.27642 0.28388 0.29304 0.29496 0.30054 0.30768 0.31087 0.31887 0.33247 0.33968 0.34234 0.35418 0.35998 0.36638 0.37064 0.38347 0.38665 0.39629 0.41101 0.42130 0.43564 0.44413 0.44831 0.45681 0.46847 0.48522 0.50656 0.50950 0.51779 0.52659 0.54853 0.55404 0.56802 0.58824 0.59703 0.60319 0.61030 0.64185 0.65785 0.67031 0.68860 0.69136 0.70798 0.71772 0.74002 0.75636 0.77158 0.79453 0.80571 0.82057 0.84489 0.84971 0.85107 0.86181 0.88569 0.89908 0.92578 0.92903 0.95106 0.95301 0.97294 0.98360 0.99835 1.01187 1.03357 1.04143 1.05771 1.07613 1.08018 1.09108 1.09639 1.11376 1.12985 1.15385 1.16850 1.18766 1.22560 1.23134 1.24320 1.25874 1.33243 1.36490 1.42106 1.56733 1.63561 1.68551 1.72077 1.77885 5.85779 5.89063 5.89136 8.80422 22.22610 22.45760 22.47906 22.48587 22.51900 22.56371 22.58398 22.62860 22.64459 22.64657 22.65660 22.73851 31.32750 41.44973 41.47754 41.52193 41.53174 41.55323 217.70795 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 Cl O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.026082 -0.223567 -0.272337 -0.231227 -0.204675 -0.165063 0.008669 -0.373515 -0.264085 -0.343320 0.153229 0.190453 0.274469 -0.684006 -0.333196 -0.317923 -0.108235 0.158774 -0.505410 0.223204 0.209184 0.208025 0.240890 0.197007 0.193788 0.215524 0.215504 0.219314 0.300009 0.306584 0.244232 0.253642 0.240141 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 Cl O O O O O N C C C C C C C C C C C C -0.026082 -0.223567 -0.272337 -0.231227 -0.204675 -0.165063 0.008669 0.058874 0.184830 0.047475 0.153229 0.190453 0.274469 -0.033664 -0.033188 -0.011339 -0.108235 0.158774 0.232605 0.00000 -1.34979615e+00 1.64447612e+00 -1.43213810e-01 2.23810317e+02 -6.95490055e+00 1.93532191e+02 -2.68498017e+01 -8.68489696e+00 1.11655133e+02 -9.8744 -3.2453 -0.0010 0.0003 0.0016 4.2476 23.1147 29.3975 48.8085 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 22.8372 29.0160 48.7623 55.0680 58.8290 68.1209 90.4383 109.1219 115.1760 120.1418 144.5343 153.5252 163.4643 180.5133 210.7708 227.3483 228.8320 265.5675 303.4584 310.9368 325.5381 363.9981 377.3501 390.1912 438.3781 458.8137 491.6231 549.4308 621.3726 646.9640 675.3559 691.4962 727.0787 737.8205 743.7241 767.8623 808.2869 826.1619 851.6728 901.7604 905.8638 926.1478 930.1205 937.1131 940.8970 1035.1705 1076.3706 1083.8395 1103.6060 1113.2630 1118.9168 1142.3798 1149.6525 1185.1562 1208.4296 1211.0193 1234.2134 1250.3204 1270.4761 1277.3364 1286.1019 1339.2339 1359.7327 1365.9741 1368.6400 1390.7585 1394.3833 1422.7623 1440.2624 1452.1962 1463.2852 1469.3933 1472.8407 1477.0098 1480.6375 1490.6589 1559.3281 1591.5664 1613.7430 2966.5637 2979.2507 2981.1180 2999.3846 3007.8958 3011.6082 3056.9603 3076.7582 3079.3880 3095.2925 3111.6325 3154.9400 3172.0255 3185.2832 5.7239 5.5794 3.7649 6.9073 2.1737 4.1114 3.1132 3.0716 1.2759 2.5950 4.2802 8.0068 5.1116 4.5149 4.7439 1.1955 5.3044 5.8432 6.5160 8.4392 7.2882 4.5457 8.0014 7.1566 4.0269 8.0870 6.2506 3.8869 6.6066 7.6059 10.5757 8.8308 8.1016 6.7656 1.0761 5.9106 1.1923 6.4385 9.6264 1.8168 1.5422 1.8238 3.0165 1.9346 2.3969 3.4670 2.3116 5.0633 2.0108 1.2808 2.4231 1.4814 1.4700 3.9626 1.6466 2.7547 2.2217 3.5792 1.3890 1.2064 1.0725 1.4168 1.6785 5.9803 10.4895 3.1073 1.2918 1.2490 3.1285 1.0518 1.0542 1.0984 1.0773 1.0440 1.0762 1.0956 8.8285 7.7019 9.8571 1.0590 1.0368 1.0636 1.0601 1.0295 1.1006 1.1009 1.1007 1.0996 1.1020 1.1047 1.1052 1.0928 1.0933 0.0018 0.0028 0.0053 0.0123 0.0044 0.0112 0.0150 0.0215 0.0100 0.0221 0.0527 0.1112 0.0805 0.0867 0.1242 0.0364 0.1637 0.2428 0.3535 0.4807 0.4551 0.3549 0.6713 0.6420 0.4560 1.0030 0.8901 0.6913 1.5029 1.8757 2.8420 2.4879 2.5234 2.1700 0.3507 2.0533 0.4590 2.5892 4.1140 0.8704 0.7456 0.9217 1.5376 1.0010 1.2502 2.1889 1.5779 3.5044 1.4430 0.9353 1.7874 1.1391 1.1447 3.2793 1.4167 2.3803 1.9939 3.2967 1.3209 1.1597 1.0452 1.4972 1.8285 6.5745 11.5767 3.5410 1.4798 1.4896 3.8235 1.3069 1.3299 1.3974 1.3769 1.3419 1.3901 1.4344 12.6478 11.4947 15.1240 5.4912 5.4218 5.5694 5.6191 5.4878 5.8811 6.0615 6.1392 6.1434 6.2207 6.3018 6.4817 6.4786 6.5355 0.2223 0.5049 0.6630 1.2960 1.3577 1.3155 0.3699 1.4299 0.1635 1.2921 2.4812 3.4131 4.4131 0.0490 7.0279 0.4934 0.5063 6.5019 4.8202 1.7504 0.2358 5.4855 3.7805 0.9930 0.5883 0.5606 2.8000 19.2562 3.3840 25.1322 39.6096 16.8599 1.5573 0.8672 9.2540 17.1460 2.5070 46.9852 27.2054 13.2443 26.8487 2.3990 39.8075 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