Gaussian 09 GINC-KIMIK2067 CBGUSER 000285201 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.19829999999985 0 1 AuxInfo=1/0/N:10,11,17,15,16,12,13,6,7,14,8,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1;s4s5s6;s7;s7;s8;s8;;s12s14;s13s14;s14;s6;s6;s7;s5;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17762.inp" -scrdir="/scratch/" chk=000285201.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 000285201 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 32 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 6 8 9 7 9 21 9 18 19 10 11 20 12 13 22 23 24 25 26 27 15 28 16 29 15 16 17 30 31 32 33 34 1.4636 1.4469 1.7664 1.7246 1.2208 1.4952 1.3849 1.0333 1.5165 1.1104 1.1166 1.5318 1.5322 1.1265 1.3996 1.3995 1.095 1.0964 1.0981 1.0965 1.0958 1.0961 1.3942 1.0964 1.3941 1.0965 1.4065 1.4066 1.491 1.0888 1.0886 1.0991 1.0992 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 6 7 7 9 1 1 1 9 9 18 5 5 5 10 10 11 1 1 12 4 4 5 7 7 7 22 22 23 7 7 7 25 25 26 8 8 15 8 8 16 15 15 16 12 12 14 13 13 14 14 14 14 32 32 33 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 6 8 6 8 8 9 21 21 9 18 19 18 19 19 10 11 20 11 20 20 12 13 13 5 6 6 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 16 17 17 14 30 30 14 31 31 32 33 34 33 34 34 119.1807 106.0943 108.839 108.9777 109.3756 103.1602 120.8089 116.4487 122.2016 115.2209 112.0104 111.2918 107.8656 106.3684 103.2518 109.4028 108.7009 108.0149 111.6091 109.4306 109.6082 120.1129 120.1328 119.7229 122.6056 120.9866 116.337 111.1459 112.3229 111.2204 107.5043 107.4276 106.969 111.3734 110.7731 112.2508 107.511 107.4223 107.2791 120.3095 120.0473 119.6396 120.3253 119.9636 119.7075 119.4898 120.2386 120.264 120.0707 119.8902 120.0362 120.058 119.9145 120.0244 112.6795 112.6329 110.5952 106.9121 106.8405 106.8202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 2 2 2 3 3 3 8 8 8 2 2 3 3 6 6 9 9 9 21 21 21 7 7 21 21 1 1 18 18 19 19 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 1 1 13 13 1 1 12 12 8 8 28 28 8 8 29 29 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 9 18 19 9 18 19 9 18 19 12 13 12 13 12 13 10 11 20 10 11 20 4 6 4 6 4 5 4 5 4 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 31 32 33 34 32 33 34 57.2978 -66.4935 178.4885 -72.1849 164.0238 49.0058 171.6666 47.8753 -67.1427 -157.3233 20.6361 -25.558 152.4014 90.3068 -91.7338 -107.5333 130.3644 11.5066 64.2136 -57.8887 -176.7465 -5.4647 177.5704 -176.7285 6.3066 137.57 -45.4124 -96.4804 80.5372 13.7436 -169.2388 179.4217 -60.0853 59.7742 -60.2372 60.2557 -179.8847 61.2619 -178.2452 -58.3856 -58.2888 -177.8946 62.2093 -179.0405 61.3537 -58.5425 59.5633 -60.0425 -179.9387 179.7181 0.4061 1.7504 -177.5617 -179.7014 -0.4011 -1.7341 177.5662 -0.7314 179.8927 178.5835 -0.7924 0.6986 -179.9361 -178.6035 0.7618 -0.3087 179.0663 -179.3148 0.0602 0.3251 -179.0395 179.3309 -0.0336 -151.4948 -30.4424 89.0029 29.5069 150.5592 -89.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8547 LenP2D= 26959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.24D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00156 0.00329 0.00343 0.00773 0.00858 0.00944 0.01377 0.01557 0.01831 0.02026 0.02075 0.02092 0.02115 0.02127 0.02132 0.02184 0.03219 0.03868 0.04009 0.04790 0.05192 0.05479 0.05583 0.05627 0.05634 0.05944 0.06032 0.07157 0.07327 0.08484 0.09241 0.09486 0.13079 0.14258 0.15433 0.15736 0.15863 0.15971 0.15995 0.15998 0.16000 0.16001 0.16002 0.16009 0.16035 0.16083 0.16089 0.16626 0.17065 0.17693 0.18457 0.19368 0.20581 0.22002 0.22967 0.23318 0.23860 0.24585 0.24990 0.25138 0.25828 0.26902 0.28860 0.29252 0.29610 0.31778 0.32509 0.32592 0.33166 0.33413 0.33578 0.33771 0.33800 0.33934 0.34066 0.34076 0.34082 0.34118 0.34141 0.34229 0.34945 0.34967 0.35420 0.41320 0.41851 0.42996 0.44959 0.45407 0.45926 0.47152 0.50776 0.57637 0.60188 0.85646 0.94887 RFO step: Lambda=-1.54152723D-08. 1 2 0.00130576 0.00000059 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.13270 3.08592 3.71577 3.56741 2.40497 2.80481 2.57935 1.96490 2.90404 2.08463 2.07787 2.92412 2.91203 2.09053 2.65309 2.65305 2.08883 2.08860 2.08494 2.08735 2.08627 2.09115 2.66889 2.06966 2.66930 2.06933 2.68525 2.68521 2.86757 2.07111 2.07102 2.08540 2.08564 2.09220 2.11724 1.84154 1.86009 1.89103 1.88953 1.84756 2.12767 2.08718 2.06361 2.00220 1.81114 1.81556 1.95682 1.92495 1.94652 1.92960 1.90241 1.86035 1.96030 1.89042 1.91812 2.05555 2.06941 2.15752 2.18983 2.04761 2.04412 1.92432 1.93289 1.92684 1.89283 1.88991 1.89604 1.94293 1.92014 1.93609 1.89034 1.89130 1.88129 2.05257 2.10353 2.12677 2.05235 2.10363 2.12675 2.07293 2.10458 2.10524 2.11536 2.08183 2.08598 2.11543 2.08202 2.08572 1.94851 1.94788 1.93156 1.88812 1.87260 1.87175 0.91183 -1.22888 3.01605 -1.38009 2.76239 0.72413 2.87958 0.73887 -1.29938 -2.69735 0.40541 -0.39349 2.70927 1.63104 -1.54938 -1.39654 2.72380 0.65439 1.63891 -0.52393 -2.59335 -0.07069 3.13396 -3.10752 0.09713 2.60494 -0.59445 -1.61823 1.46556 0.56219 -2.63720 3.09498 -1.09320 1.00748 -1.05904 1.03597 3.13665 1.06263 -3.12554 -1.02487 -1.02880 -3.12445 1.07876 3.10982 1.01418 -1.06580 1.00406 -1.09159 3.11162 3.12316 0.00775 0.02252 -3.09290 -3.12213 -0.01257 -0.02180 3.08776 -0.00860 3.13879 3.10645 -0.02935 0.00713 3.14110 -3.10198 0.03200 -0.00473 3.13105 -3.11484 0.02095 0.00549 -3.12847 3.11558 -0.01837 -2.66814 -0.55262 1.53046 0.50552 2.62104 -1.57906 0.00000 -0.00007 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00004 0.00007 -0.00009 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00012 -0.00001 0.00003 0.00000 0.00011 0.00003 -0.00001 -0.00001 -0.00017 -0.00008 0.00008 0.00005 0.00005 0.00006 0.00003 -0.00006 0.00009 -0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00008 -0.00008 0.00000 -0.00006 0.00001 0.00004 -0.00001 0.00003 0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00064 0.00073 0.00067 0.00069 0.00078 0.00071 0.00063 0.00071 0.00065 0.00013 0.00014 0.00014 0.00014 0.00022 0.00023 0.00145 0.00152 0.00152 0.00159 0.00166 0.00166 0.00008 -0.00001 -0.00005 -0.00015 -0.00046 -0.00038 -0.00064 -0.00056 -0.00049 -0.00040 -0.00019 -0.00019 -0.00019 -0.00028 -0.00027 -0.00027 -0.00032 -0.00032 -0.00031 -0.00016 -0.00016 -0.00013 -0.00013 -0.00013 -0.00010 -0.00009 -0.00010 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00060 -0.00060 -0.00061 -0.00061 -0.00061 -0.00063 0.00001 -0.00007 0.00004 0.00008 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 0.00003 0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00000 -0.00007 -0.00002 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00038 0.00041 0.00039 0.00041 0.00044 0.00042 0.00040 0.00043 0.00041 0.00041 0.00040 0.00043 0.00042 0.00048 0.00047 -0.00031 -0.00034 -0.00033 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3.56740 2.40496 2.80479 2.57935 1.96490 2.90405 2.08463 2.07786 2.92412 2.91206 2.09053 2.65310 2.65304 2.08884 2.08860 2.08494 2.08735 2.08627 2.09116 2.66888 2.06966 2.66931 2.06933 2.68525 2.68520 2.86757 2.07111 2.07101 2.08539 2.08565 2.09220 2.11727 1.84132 1.86011 1.89109 1.88949 1.84773 2.12769 2.08718 2.06360 2.00196 1.81104 1.81568 1.95689 1.92502 1.94658 1.92961 1.90240 1.86043 1.96026 1.89042 1.91807 2.05549 2.06946 2.15753 2.18982 2.04770 2.04405 1.92435 1.93282 1.92684 1.89287 1.88990 1.89604 1.94295 1.92011 1.93605 1.89035 1.89131 1.88130 2.05257 2.10351 2.12680 2.05234 2.10366 2.12672 2.07293 2.10456 2.10526 2.11536 2.08184 2.08598 2.11543 2.08201 2.08572 1.94852 1.94787 1.93156 1.88811 1.87262 1.87172 0.91286 -1.22773 3.01711 -1.37899 2.76360 0.72526 2.88061 0.74002 -1.29832 -2.69681 0.40595 -0.39292 2.70984 1.63174 -1.54868 -1.39540 2.72499 0.65558 1.64012 -0.52269 -2.59209 -0.07066 3.13395 -3.10755 0.09705 2.60420 -0.59515 -1.61922 1.46462 0.56140 -2.63795 3.09484 -1.09331 1.00733 -1.05920 1.03583 3.13647 1.06238 -3.12577 -1.02513 -1.02885 -3.12450 1.07873 3.10979 1.01413 -1.06582 1.00409 -1.09157 3.11166 3.12308 0.00768 0.02243 -3.09296 -3.12206 -0.01259 -0.02172 3.08775 -0.00853 3.13884 3.10649 -0.02933 0.00710 3.14106 -3.10192 0.03204 -0.00476 3.13104 -3.11486 0.02094 0.00551 -3.12844 3.11559 -0.01836 -2.66940 -0.55389 1.52917 0.50427 2.61979 -1.58034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000007 0.004165 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.673400e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 6 8 9 7 9 21 9 18 19 10 11 20 12 13 22 23 24 25 26 27 15 28 16 29 15 16 17 30 31 32 33 34 1.6578 1.633 1.9663 1.8878 1.2727 1.4842 1.3649 1.0398 1.5368 1.1031 1.0996 1.5474 1.541 1.1063 1.404 1.4039 1.1054 1.1052 1.1033 1.1046 1.104 1.1066 1.4123 1.0952 1.4125 1.095 1.421 1.421 1.5175 1.096 1.0959 1.1035 1.1037 1.1071 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 6 7 7 9 1 1 1 9 9 18 5 5 5 10 10 11 1 1 12 4 4 5 7 7 7 22 22 23 7 7 7 25 25 26 8 8 15 8 8 16 15 15 16 12 12 14 13 13 14 14 14 14 32 32 33 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 6 8 6 8 8 9 21 21 9 18 19 18 19 19 10 11 20 11 20 20 12 13 13 5 6 6 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 16 17 17 14 30 30 14 31 31 32 33 34 33 34 34 121.3087 105.5124 106.5753 108.3479 108.262 105.8572 121.9066 119.5868 118.2361 114.7177 103.7704 104.024 112.1173 110.2916 111.5271 110.5578 109.0 106.5901 112.3171 108.3132 109.9001 117.7742 118.5687 123.6168 125.4682 117.3196 117.1193 110.2553 110.7462 110.3998 108.4512 108.2837 108.635 111.3218 110.0161 110.9297 108.3085 108.3634 107.7897 117.6037 120.5236 121.855 117.5909 120.529 121.8537 118.7699 120.5837 120.6215 121.2011 119.2801 119.5179 121.2051 119.2907 119.5028 111.6413 111.6052 110.6702 108.181 107.2921 107.2431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 2 2 2 3 3 3 8 8 8 2 2 3 3 6 6 9 9 9 21 21 21 7 7 21 21 1 1 18 18 19 19 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 1 1 13 13 1 1 12 12 8 8 28 28 8 8 29 29 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 9 18 19 9 18 19 9 18 19 12 13 12 13 12 13 10 11 20 10 11 20 4 6 4 6 4 5 4 5 4 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 31 32 33 34 32 33 52.2441 -70.4096 172.8069 -79.0733 158.273 41.4895 164.9879 42.3342 -74.4493 -154.547 23.2283 -22.5454 155.23 93.4518 -88.7729 -80.0156 156.0625 37.4936 93.9027 -30.0192 -148.5881 -4.0502 179.5626 -178.0475 5.5653 149.252 -34.0594 -92.7179 83.9706 32.2113 -151.1002 177.329 -62.6356 57.7242 -60.6784 59.357 179.7167 60.8841 -179.0805 -58.7207 -58.9461 -179.0177 61.8085 178.1798 58.1082 -61.0656 57.5283 -62.5433 178.2829 178.9441 0.4438 1.2904 -177.2099 -178.8851 -0.7204 -1.2488 176.9158 -0.4927 179.8391 177.9864 -1.6818 0.4085 179.9719 -177.7302 1.8332 -0.2712 179.3962 -178.4671 1.2003 0.3146 -179.2478 178.5098 -1.0526 -152.8733 -31.6631 87.6891 28.9643 150.1746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,11,17,15,16,12,13,6,7,14,8,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1;s4s5s6;s7;s7;s8;s8;;s12s14;s13s14;s14;s6;s6;s7;s5;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463574 0.000000 1.446858 2.510054 0.000000 3.809827 4.315280 4.074247 0.000000 3.102341 2.777038 3.724359 2.287001 0.000000 1.766370 2.587557 2.622152 2.386787 2.466012 0.000000 4.511681 4.078728 4.903288 2.822283 1.495223 3.867323 0.000000 1.724640 2.597417 2.592966 5.083483 4.614122 2.735251 6.087792 0.000000 2.775400 3.117360 3.304234 1.220845 1.384858 1.516538 2.504919 4.138989 0.000000 4.859683 4.367634 4.891900 3.775873 2.470636 4.675305 1.531844 6.555356 3.449685 0.000000 5.437364 4.699897 6.085059 4.001681 2.460191 4.805910 1.532225 6.856380 3.608932 2.534369 0.000000 2.712034 3.858200 2.965935 5.703915 5.670208 3.528372 7.111699 1.399560 4.964631 7.510428 8.027963 0.000000 2.712253 2.941862 3.835107 5.913078 5.137014 3.543245 6.605219 1.399503 4.879610 7.188374 7.090937 2.420669 0.000000 4.529927 5.188134 5.189213 7.558606 7.283432 5.232422 8.776617 2.805338 6.729576 9.337158 9.391288 2.426355 2.426223 0.000000 4.009668 4.993169 4.340364 6.931039 6.922936 4.723722 8.392339 2.423245 6.213970 8.853521 9.215100 1.394214 2.797331 1.406493 0.000000 4.009835 4.321625 4.977177 7.104939 6.491785 4.735018 7.966047 2.423309 6.146094 8.580932 8.408192 2.797585 1.394123 1.406611 2.429933 0.000000 6.020852 6.635917 6.637888 8.955947 8.737987 6.662038 10.232254 4.296293 8.166141 10.820751 10.794397 3.792036 3.792151 1.490966 2.512637 2.513058 0.000000 2.413133 2.929417 3.560718 2.939539 2.886994 1.110403 4.277548 2.862224 2.136846 5.310524 4.910184 3.768955 3.263028 4.988004 4.740512 4.347751 6.339417 0.000000 2.408166 3.553685 2.840577 2.472890 3.358823 1.116609 4.617236 3.020244 2.121587 5.383626 5.674546 3.369229 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74088 1.22761 0.97448 1.00666 1.14439 0.42572 1.80059 1.80040 1.79998 0.20798 0.20739 0.20799 0.76175 0.75765 0.75172 0.48860 0.24752 0.35520 1.13248 0.85916 0.94678 1.03340 1.18518 1.18724 1.05054 0.43257 0.44930 0.33915 1.13253 0.85906 0.95512 1.03303 1.24169 0.95052 1.22186 0.45978 0.25616 0.45555 1.13244 0.85926 0.97077 0.83755 1.26171 1.04108 1.11014 0.38517 0.37267 0.25716 1.15921 0.83112 0.82681 0.71997 0.95766 1.15039 0.98926 0.14231 0.47495 0.13010 1.17414 0.81394 0.71653 0.79687 0.90588 0.93997 0.90213 0.15847 0.20460 0.15510 1.17438 0.81422 0.73409 0.54184 0.74268 0.88281 0.95155 0.03173 0.01295 0.14503 1.17419 0.81388 0.74404 0.53422 0.86971 0.91984 0.90014 -0.08352 0.08891 0.15351 1.17445 0.81417 0.78916 0.19137 0.89049 0.76861 0.86372 0.04369 0.14911 0.05116 1.17423 0.81432 0.72809 0.67481 0.92387 0.88709 0.91180 0.20700 0.16022 0.19693 1.17423 0.81430 0.72763 0.67907 0.91980 0.88952 0.91284 0.21363 0.16625 0.19722 1.17437 0.81400 0.75493 0.52744 0.91646 0.89179 0.81122 -0.03127 0.19116 0.18718 1.17437 0.81399 0.75448 0.53190 0.93990 0.86205 0.81756 0.06662 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,11,17,15,16,12,13,6,7,14,8,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1;s4s5s6;s7;s7;s8;s8;;s12s14;s13s14;s14;s6;s6;s7;s5;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657752 0.000000 1.633000 2.868506 0.000000 4.074521 4.598802 4.522871 0.000000 3.155648 2.839289 3.912262 2.344910 0.000000 1.966298 2.891026 2.924817 2.403429 2.477295 0.000000 4.571066 4.072825 5.113531 2.897629 1.484240 3.876503 0.000000 1.887794 2.845600 2.857009 5.467737 4.822284 3.075486 6.288197 0.000000 2.958883 3.329538 3.644665 1.272656 1.364936 1.536753 2.491491 4.461742 0.000000 5.043778 4.754103 5.092670 3.419826 2.492048 4.575506 1.547376 6.902465 3.227494 0.000000 5.250104 4.269719 5.971482 4.315046 2.463101 4.889634 1.540982 6.846379 3.725776 2.565137 0.000000 2.829299 4.089211 3.116884 6.145955 5.867086 3.858200 7.322825 1.403953 5.309905 7.762084 8.033988 0.000000 2.840710 3.104480 4.102169 6.172682 5.292597 3.819165 6.720199 1.403931 5.109523 7.560565 7.023306 2.474793 0.000000 4.686671 5.397087 5.413122 7.942046 7.501711 5.575184 8.973551 2.799133 7.057923 9.684669 9.424122 2.468414 2.468636 0.000000 4.143506 5.213225 4.506464 7.372966 7.135253 5.064874 8.609118 2.408985 6.567243 9.131659 9.246054 1.412314 2.836948 1.420971 0.000000 4.151316 4.491853 5.228535 7.395512 6.676826 5.035997 8.109152 2.408991 6.408650 8.963249 8.393659 2.836761 1.412532 1.420952 2.445783 0.000000 6.203689 6.858400 6.875219 9.369534 8.988429 7.032783 10.457634 4.316403 8.526049 11.197940 10.868841 3.856783 3.857336 1.517451 2.552646 2.553110 0.000000 2.473030 3.113315 3.762912 2.977365 2.981019 1.103140 4.358704 3.017028 2.203422 5.321450 5.167833 3.935237 3.391084 5.190597 4.931293 4.514726 6.579947 0.000000 2.474514 3.772594 2.933971 2.574818 3.344598 1.099559 4.628037 3.309331 2.177762 5.095118 5.801656 3.689906 4.280604 5.607674 4.882396 5.338151 7.016564 1.821023 0.000000 5.204693 4.870740 5.809125 2.586046 2.089118 4.109948 1.106262 6.821094 2.622082 2.166547 2.181503 7.821360 7.228045 9.423892 9.072370 8.572660 10.881836 4.478872 4.769459 0.000000 2.628311 1.893993 3.557359 3.247620 1.039778 2.599248 2.192731 4.254427 2.070526 3.090573 2.627861 5.408052 4.618168 6.922507 6.642406 6.024721 8.405688 3.002516 3.579126 2.988331 0.000000 6.139812 5.759572 6.175087 4.204364 3.448841 5.612401 2.191005 7.992896 4.193581 1.105363 2.825956 8.866955 8.607588 10.768904 10.234470 10.013495 12.279809 6.306840 6.120055 2.511222 4.056625 0.000000 4.788326 4.388458 4.676855 4.117947 2.780490 4.767552 2.197169 6.665149 3.657151 1.105240 2.823000 7.508948 7.347415 9.454948 8.885012 8.750656 10.967967 5.568618 5.311028 3.093540 3.027610 1.793519 0.000000 4.963285 5.040517 4.815296 2.895415 2.735653 4.301953 2.191305 6.800933 2.986799 1.103301 3.519342 7.502313 7.613466 9.568328 8.889099 8.982296 11.078047 5.162585 4.596604 2.498189 3.475422 1.790056 1.793915 0.000000 5.356327 4.283982 6.339770 4.509850 2.724541 4.890598 2.198301 6.746937 3.878625 3.529054 1.104578 8.016066 6.725183 9.158009 9.130264 8.034915 10.548319 4.927557 5.883444 2.523892 2.795207 3.829545 3.845278 4.366946 0.000000 6.305253 5.345462 6.918541 4.984215 3.424412 5.879081 2.181302 7.938168 4.599829 2.799726 1.104007 9.105207 8.126413 10.527763 10.334630 9.494231 11.972558 6.182048 6.734616 2.536132 3.699185 2.609082 3.149929 3.811447 1.790272 0.000000 4.992780 3.821774 5.632369 4.899323 2.742490 5.061129 2.194873 6.583872 4.103692 2.838255 1.106591 7.777287 6.753128 9.156705 8.984219 8.124708 10.598015 5.397997 5.995084 3.106251 2.521866 3.208436 2.646941 3.842000 1.792987 1.786025 0.000000 2.931455 4.407878 2.652675 5.957208 5.880307 3.885306 7.276301 2.175428 5.235834 7.513034 8.134723 1.095215 3.457473 3.469323 2.197004 3.931328 4.747562 4.229827 3.491374 7.777283 5.528345 8.612087 7.244296 7.133610 8.251695 9.163424 7.886812 0.000000 2.950855 2.642976 4.418227 6.008214 4.830584 3.819480 6.172565 2.175323 4.875437 7.143821 6.281825 3.457272 1.095044 3.469289 3.931236 2.197046 4.747991 3.303683 4.525406 6.695810 4.081945 8.137685 6.947363 7.338514 5.889845 7.373161 6.005833 4.345464 0.000000 4.999466 6.185028 5.094565 8.062246 8.005499 5.853846 9.467535 3.405077 7.351669 9.891459 10.187266 2.170225 3.932913 2.180584 1.095983 3.439756 2.755784 5.797862 5.505727 9.913082 7.565996 10.995956 9.638047 9.564463 10.120309 11.263888 9.928989 2.526643 5.027077 0.000000 5.011062 5.080465 6.200355 8.099935 7.269373 5.810304 8.648085 3.405132 7.099446 9.614157 8.778714 3.932662 2.170497 2.180364 3.439602 1.095936 2.756247 5.160909 6.213137 9.089247 6.583584 10.628610 9.417126 9.718423 8.307576 9.862456 8.511902 5.027102 2.526932 4.346366 0.000000 6.700916 7.201420 7.567718 9.672576 9.267286 7.378465 10.714449 4.838989 8.835118 11.581788 11.040781 4.621406 4.108617 2.180739 3.433803 2.713972 1.103545 6.777625 7.450986 11.083900 8.688458 12.640557 11.407762 11.515023 10.614399 12.137156 10.817193 5.587853 4.833680 3.760413 2.505389 0.000000 6.697247 7.551843 7.223925 9.646195 9.508136 7.381985 10.990614 4.838611 8.909739 11.674813 11.525236 4.114892 4.615368 2.180387 2.723640 3.425666 1.103674 6.972270 7.205566 11.361820 9.009505 12.766337 11.484612 11.457389 11.238806 12.626380 11.304570 4.843342 5.579538 2.524221 3.747537 1.787725 0.000000 6.655342 7.202915 7.214402 10.100676 9.544376 7.721211 10.997022 4.808245 9.186626 11.676352 11.333675 4.334152 4.349301 2.171290 3.064433 3.084940 1.107145 7.343985 7.744733 11.507005 8.879989 12.758413 11.350420 11.600906 11.050727 12.434376 10.963742 5.171676 5.192635 3.162946 3.197086 1.780426 1.779969 0.000000 1.0715134 0.1723702 0.1670338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 205 205 205 205 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8455 LenP2D= 26424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1144.04878583682 -1144.22801283271 -0.179226995896 -1144.35898301645 -0.130970183736 -1141.75948026686 2.599502749591 -1144.40364719555 -2.644166928696 -1144.62995293674 -0.226305741185 -1144.70700639632 -0.077053459584 -1144.71214646349 -0.005140067170 -1144.71423642078 -0.002089957290 -1144.71433517214 -0.000098751363 -1144.71433950362 -0.000004331479 -1144.71434139800 -0.000001894377 -1144.71421679176 0.000124606239 -1144.71421687800 -0.000000086241 -1144.71421695796 -0.000000079953 -1144.71421708780 -0.000000129845 -1144.71421711680 -0.000000028995 -1144.71421711739 -0.000000000591 -1144.71421711741 -0.000000000027 -1144.71421711743 -0.000000000019 -1144.71421712 20 1.141935782652e+03 -5.431923322459e+03 1.772908374062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92531139e+00 -1.50687253e+00 -2.82902492e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 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 1 1 1 -0.045920785 -0.077052552 0.067811384 0.072164757 -0.069170396 -0.146361020 0.010794836 0.189413084 0.032139256 0.025294977 0.010961995 0.063734640 0.009550218 0.000049062 0.002231069 0.010637332 -0.034252395 0.063379189 -0.003771975 -0.002458800 0.007676408 -0.062422256 -0.017984325 -0.001103517 -0.005248557 -0.008689329 -0.061657718 0.000303603 0.007492357 0.001946383 0.002901461 -0.004522179 0.002406603 0.007574982 0.015067992 0.009822801 0.013935886 -0.009799377 -0.008825871 -0.004968325 -0.002931725 0.001972128 -0.001478163 -0.000033286 -0.000479306 -0.001567061 0.000144248 -0.000499289 -0.013951766 -0.003855877 0.000131254 -0.001945801 0.003699845 -0.009596262 0.000980029 0.004107362 -0.011376618 -0.008158055 -0.000861353 -0.012201419 -0.004894439 0.002447701 0.005880688 0.007260138 -0.000546764 0.000229960 -0.002755348 -0.002458197 -0.005988441 -0.002029047 0.002568246 0.002940920 -0.001916033 -0.003774789 0.003535441 0.006302579 0.001202867 0.000013092 -0.003006372 0.001423590 -0.006637867 0.001564367 0.000129370 -0.000702860 0.001221446 0.001224139 0.000190727 -0.002947264 0.001909852 0.002482137 -0.001521415 -0.003724401 -0.001957552 0.000926360 -0.003226468 -0.001409805 -0.000588587 0.002139668 0.002796986 -0.002321724 0.001360836 -0.002523520 0.189413084 0.031541657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.79822150937 -1144.79823395591 -0.000012446542 -1144.79823353132 0.000000424589 -1144.79823404232 -0.000000511005 -1144.79823404707 -0.000000004748 -1144.79823405509 -0.000000008013 -1144.79823405665 -0.000000001569 -1144.79823405668 -0.000000000030 -1144.79823405669 -0.000000000004 -1144.79823405669 -0.000000000005 -1144.79823406 10 1.140075690628e+03 -5.334864595611e+03 1.725867703765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.294613 -18.767385 -18.766711 -18.740328 -14.020636 -10.011809 -9.968089 -9.961874 -9.950431 -9.945585 -9.945176 -9.940347 -9.937335 -9.937013 -9.915115 -9.889337 -9.879155 -7.886951 -5.906871 -5.904924 -5.903880 -0.968960 -0.949906 -0.879027 -0.845060 -0.817676 -0.745791 -0.726785 -0.711309 -0.697745 -0.661223 -0.619035 -0.613153 -0.584763 -0.556919 -0.547240 -0.525203 -0.495476 -0.463919 -0.452961 -0.446030 -0.440837 -0.431035 -0.414415 -0.409864 -0.407019 -0.397875 -0.393341 -0.390571 -0.370729 -0.364562 -0.354726 -0.348455 -0.344290 -0.341654 -0.335192 -0.332100 -0.323589 -0.304076 -0.295468 -0.260868 -0.258158 -0.255674 -0.245507 -0.242015 -0.238600 -0.217004 -0.210114 -0.086859 -0.085136 -0.071919 -0.035683 -0.018132 -0.006888 -0.000403 0.064883 0.067858 0.084861 0.090266 0.092667 0.113059 0.115202 0.122169 0.125218 0.128228 0.131625 0.134643 0.140511 0.144773 0.147362 0.159555 0.162531 0.165879 0.176413 0.178506 0.185963 0.189509 0.198060 0.203204 0.218635 0.226157 0.235619 0.243861 0.256377 0.262738 0.268519 0.272810 0.276664 0.282668 0.296412 0.296942 0.306363 0.313773 0.322382 0.328418 0.333266 0.336196 0.345907 0.349759 0.356441 0.362788 0.370261 0.377983 0.379334 0.384709 0.393910 0.403818 0.405936 0.418583 0.428955 0.456700 0.463120 0.472243 0.480119 0.492569 0.501466 0.519281 0.566972 0.576861 0.586010 0.594289 0.601261 0.620162 0.628089 0.641460 0.687208 0.693465 0.701725 0.710667 0.726823 0.749879 0.758785 0.785146 0.807227 0.823842 0.832979 0.854685 0.867058 0.874148 0.881450 0.898333 0.904767 0.934466 0.948131 0.973385 0.979430 0.996655 1.000798 1.013798 1.019538 1.047203 1.054438 1.060824 1.069761 1.075690 1.103727 1.121651 1.135218 1.159564 1.170827 1.190469 1.237669 1.247754 1.261722 1.293779 1.326139 1.407571 1.423500 1.458398 1.538238 1.686826 5.071812 5.146532 5.164627 7.391292 22.264792 22.397727 22.500938 22.508045 22.542424 22.583906 22.593494 22.627591 22.632553 22.636514 22.670718 22.749268 31.497353 41.419402 41.446012 41.552482 191.637142 121.097968 29.119513 29.119285 29.117761 22.044817 15.958170 15.953281 15.953476 15.956797 15.954588 15.954715 15.960830 15.954969 15.955054 15.955933 15.956557 15.956719 18.405507 17.467923 17.473271 17.475594 2.546963 2.484783 2.811664 2.111627 1.534765 1.788301 1.566110 1.623281 1.680886 1.633196 1.369986 2.157417 1.463610 1.570005 1.613402 1.502708 1.460807 1.640236 1.384015 1.416660 1.201553 1.502892 1.485785 1.183817 1.652663 0.954983 1.273230 2.073568 1.284357 1.227050 1.740522 1.352521 1.580596 1.085325 1.386122 1.349030 1.370769 1.266740 1.229312 1.179607 1.604173 1.841582 2.247622 2.320559 2.103617 2.017036 2.369669 2.473804 2.330130 1.386848 2.353135 2.679455 2.367367 2.750908 1.681977 1.205950 1.289543 1.129011 1.211125 1.211116 1.133652 1.086426 1.445207 1.437174 1.400483 1.403510 1.199304 1.219466 1.203835 0.931173 1.124157 1.388723 1.278128 0.919800 1.344199 1.072860 1.180130 1.254746 1.328289 1.430451 1.429217 1.151678 1.471102 1.439217 1.293672 1.499679 1.383019 1.619581 1.681852 1.660872 1.654468 1.867889 1.588257 1.386645 1.537541 1.366038 1.711338 1.851245 1.821827 1.871730 2.092462 1.983784 2.180419 2.134826 2.022924 1.596809 1.995810 2.417509 2.151508 2.067833 1.822609 2.104850 2.111275 2.147217 3.379307 2.416356 2.379813 2.399564 2.710534 3.354027 2.374251 2.346948 2.233144 2.142751 2.349993 2.456172 2.592330 2.396717 2.221751 2.716018 2.549845 2.595544 2.585596 2.591079 2.692757 2.866170 2.934206 2.906273 2.899074 2.964186 2.970134 2.912403 2.958594 3.126087 3.070055 3.136132 2.836260 3.018869 2.951162 2.818227 2.647021 2.623850 2.700636 2.743689 2.714208 2.642935 2.621450 2.564022 2.976037 2.778996 2.808159 2.558805 2.746774 2.935415 2.875894 3.884388 3.163274 4.111405 4.679141 5.137213 13.859446 13.877681 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0.75366 0.55364 0.90307 0.91628 0.78828 0.04550 0.19270 0.22236 1.17418 0.81433 0.72349 0.73384 0.87101 0.93317 0.93149 0.14305 0.23870 0.23391 0.50182 0.21670 0.50003 0.20422 0.51345 0.24441 0.46741 0.16981 0.50989 0.28249 0.50895 0.27797 0.50944 0.23914 0.50998 0.26188 0.50954 0.27061 0.50889 0.27264 0.50653 0.20459 0.50686 0.20537 0.51393 0.23948 0.51408 0.24005 0.50930 0.26000 0.50902 0.25938 0.50509 0.24856 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S 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 H H H 0.866239 -0.571995 -0.532697 -0.263470 -0.373236 -0.669285 -0.025320 -0.046073 0.272123 -0.665446 -0.707586 -0.253474 -0.255763 0.447321 -0.358731 -0.363956 -0.797184 0.281481 0.295756 0.242142 0.362783 0.207617 0.213083 0.251429 0.228138 0.219856 0.218461 0.288880 0.287770 0.246597 0.245877 0.230701 0.231606 0.246355 0.00000 -2.02185345e+00 -1.39287123e+00 -5.15809455e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1390 -3.5403 -0.1311 6.2419 -83.0715 -109.2171 -122.9525 0.4332 -10.4988 3.5215 22.0088 -4.1367 -17.8721 0.4332 -10.4988 3.5215 -134.2675 71.6862 -5.8677 -39.9266 4.9509 -39.3993 -52.2590 35.8689 5.3034 -10.4038 -6552.0583 -813.1462 -784.1574 -128.7488 -234.8808 -138.5135 -50.2611 -174.6321 -82.6008 -1318.3364 -1496.5915 -249.7647 18.6514 -10.6247 -55.1518 0 -1144.7982341 3.124E-9 1.436E-5 16.363038,-3.0755618,-13.2874762,0.3220419,-7.8056213,2.6181162 C01 [X(C12H17N1O3S1)] -2.0218534 -1.3928712 -0.0515809 @ 0.000028333 0.000091008 -0.000016220 0.000000062 -0.000008062 0.000000132 -0.000005283 -0.000071658 -0.000003599 -0.000003878 0.000007285 -0.000003498 0.000003861 0.000011777 0.000010040 0.000015005 -0.000002840 0.000017739 -0.000010245 -0.000000944 0.000004565 -0.000051389 -0.000017125 -0.000008849 0.000003104 0.000005273 -0.000013441 0.000003581 -0.000009878 -0.000006462 0.000005166 -0.000008961 0.000002423 0.000005147 0.000010035 -0.000008432 0.000017485 0.000003188 0.000017662 0.000003620 -0.000003090 0.000001404 -0.000002062 0.000005289 -0.000010768 -0.000007950 -0.000004335 0.000008738 0.000002161 -0.000000705 0.000000427 -0.000000164 0.000004292 0.000001167 -0.000001963 0.000005162 -0.000002579 0.000003405 0.000001348 -0.000000997 -0.000001480 -0.000006430 0.000000169 0.000000626 0.000001527 -0.000003790 -0.000001501 -0.000004305 -0.000005085 -0.000000359 0.000004075 -0.000006559 -0.000000850 -0.000003206 0.000007804 0.000000228 -0.000004475 0.000005204 -0.000000873 -0.000007689 0.000002073 0.000003244 0.000001716 -0.000007588 -0.000004208 -0.000006174 0.000004353 -0.000000175 0.000003750 -0.000007008 0.000000122 -0.000001858 0.000008352 -0.000000799 0.000001815 0.000002772 -0.000000500 0.000001158 0.000005057 -0.000001469 0.000003037 0.000004797 238.19829999999985 AuxInfo=1/0/N:10,11,17,15,16,12,13,6,7,14,8,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1;s4s5s6;s7;s7;s8;s8;;s12s14;s13s14;s14;s6;s6;s7;s5;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000285201 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:10,11,17,15,16,12,13,6,7,14,8,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1;s4s5s6;s7;s7;s8;s8;;s12s14;s13s14;s14;s6;s6;s7;s5;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18841.inp" -scrdir="/scratch/" chk=000285201-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 000285201 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 32 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000032 0.087423 0.029683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.007719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.1229691264 212 488 212 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,11,17,15,16,12,13,6,7,14,8,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1;s4s5s6;s7;s7;s8;s8;;s12s14;s13s14;s14;s6;s6;s7;s5;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657752 0.000000 1.633000 2.868506 0.000000 4.074521 4.598803 4.522871 0.000000 3.155648 2.839290 3.912262 2.344910 0.000000 1.966298 2.891026 2.924816 2.403429 2.477294 0.000000 4.571066 4.072826 5.113531 2.897629 1.484240 3.876503 0.000000 1.887794 2.845600 2.857009 5.467737 4.822283 3.075485 6.288198 0.000000 2.958883 3.329539 3.644665 1.272656 1.364935 1.536753 2.491491 4.461742 0.000000 5.043778 4.754103 5.092670 3.419827 2.492049 4.575506 1.547376 6.902465 3.227494 0.000000 5.250104 4.269719 5.971482 4.315047 2.463101 4.889634 1.540982 6.846379 3.725776 2.565136 0.000000 2.829299 4.089211 3.116884 6.145956 5.867086 3.858200 7.322826 1.403953 5.309905 7.762084 8.033988 0.000000 2.840711 3.104479 4.102169 6.172682 5.292596 3.819165 6.720199 1.403932 5.109523 7.560565 7.023306 2.474793 0.000000 4.686671 5.397086 5.413122 7.942046 7.501711 5.575185 8.973551 2.799133 7.057923 9.684669 9.424122 2.468414 2.468636 0.000000 4.143506 5.213224 4.506464 7.372966 7.135253 5.064874 8.609118 2.408985 6.567243 9.131659 9.246054 1.412314 2.836949 1.420971 0.000000 4.151316 4.491852 5.228535 7.395512 6.676826 5.035997 8.109152 2.408990 6.408650 8.963249 8.393660 2.836761 1.412532 1.420952 2.445783 0.000000 6.203689 6.858400 6.875219 9.369534 8.988428 7.032783 10.457634 4.316403 8.526049 11.197940 10.868841 3.856782 3.857336 1.517451 2.552646 2.553110 0.000000 2.473030 3.113315 3.762911 2.977365 2.981018 1.103139 4.358704 3.017028 2.203422 5.321449 5.167833 3.935236 3.391083 5.190596 4.931292 4.514726 6.579947 0.000000 2.474514 3.772594 2.933970 2.574818 3.344597 1.099560 4.628037 3.309331 2.177762 5.095118 5.801657 3.689906 4.280604 5.607675 4.882396 5.338151 7.016565 1.821023 0.000000 5.204693 4.870741 5.809125 2.586046 2.089119 4.109948 1.106262 6.821094 2.622082 2.166547 2.181504 7.821360 7.228045 9.423892 9.072370 8.572660 10.881836 4.478872 4.769459 0.000000 2.628311 1.893993 3.557359 3.247620 1.039778 2.599248 2.192731 4.254427 2.070526 3.090573 2.627861 5.408052 4.618168 6.922507 6.642406 6.024721 8.405687 3.002516 3.579126 2.988331 0.000000 6.139812 5.759572 6.175087 4.204364 3.448842 5.612401 2.191005 7.992896 4.193581 1.105363 2.825955 8.866955 8.607588 10.768904 10.234470 10.013495 12.279808 6.306840 6.120055 2.511222 4.056625 0.000000 4.788326 4.388459 4.676855 4.117948 2.780491 4.767551 2.197169 6.665149 3.657151 1.105240 2.822999 7.508948 7.347415 9.454948 8.885012 8.750656 10.967967 5.568617 5.311028 3.093540 3.027611 1.793518 0.000000 4.963285 5.040518 4.815296 2.895416 2.735654 4.301953 2.191306 6.800933 2.986800 1.103302 3.519342 7.502314 7.613466 9.568329 8.889099 8.982297 11.078047 5.162585 4.596604 2.498190 3.475423 1.790056 1.793915 0.000000 5.356326 4.283981 6.339770 4.509850 2.724541 4.890597 2.198301 6.746936 3.878624 3.529054 1.104580 8.016066 6.725182 9.158008 9.130264 8.034914 10.548318 4.927557 5.883444 2.523892 2.795206 3.829546 3.845278 4.366946 0.000000 6.305253 5.345462 6.918541 4.984214 3.424412 5.879080 2.181302 7.938167 4.599829 2.799726 1.104006 9.105206 8.126412 10.527762 10.334629 9.494230 11.972557 6.182047 6.734615 2.536132 3.699185 2.609083 3.149929 3.811447 1.790272 0.000000 4.992780 3.821774 5.632368 4.899323 2.742491 5.061128 2.194873 6.583872 4.103692 2.838255 1.106591 7.777287 6.753127 9.156705 8.984219 8.124707 10.598014 5.397997 5.995084 3.106252 2.521865 3.208437 2.646942 3.842001 1.792987 1.786025 0.000000 2.931455 4.407877 2.652675 5.957208 5.880306 3.885306 7.276301 2.175427 5.235834 7.513033 8.134723 1.095215 3.457473 3.469323 2.197004 3.931328 4.747562 4.229826 3.491374 7.777283 5.528345 8.612086 7.244296 7.133610 8.251694 9.163423 7.886811 0.000000 2.950855 2.642976 4.418228 6.008214 4.830584 3.819480 6.172566 2.175324 4.875438 7.143821 6.281826 3.457272 1.095045 3.469289 3.931236 2.197046 4.747990 3.303683 4.525406 6.695810 4.081945 8.137685 6.947363 7.338515 5.889844 7.373161 6.005832 4.345464 0.000000 4.999467 6.185028 5.094565 8.062247 8.005499 5.853846 9.467536 3.405077 7.351670 9.891460 10.187267 2.170226 3.932914 2.180584 1.095983 3.439756 2.755784 5.797862 5.505728 9.913083 7.565997 10.995956 9.638047 9.564463 10.120308 11.263888 9.928988 2.526644 5.027078 0.000000 5.011062 5.080464 6.200355 8.099935 7.269372 5.810304 8.648085 3.405132 7.099446 9.614156 8.778715 3.932661 2.170497 2.180363 3.439602 1.095936 2.756247 5.160909 6.213138 9.089247 6.583584 10.628610 9.417126 9.718423 8.307575 9.862455 8.511901 5.027102 2.526932 4.346366 0.000000 6.700917 7.201420 7.567718 9.672576 9.267285 7.378466 10.714449 4.838989 8.835119 11.581788 11.040781 4.621406 4.108617 2.180739 3.433803 2.713972 1.103545 6.777625 7.450987 11.083900 8.688458 12.640557 11.407762 11.515023 10.614398 12.137156 10.817192 5.587853 4.833680 3.760413 2.505389 0.000000 6.697247 7.551843 7.223925 9.646195 9.508135 7.381985 10.990614 4.838611 8.909739 11.674813 11.525236 4.114892 4.615368 2.180388 2.723640 3.425666 1.103674 6.972269 7.205566 11.361820 9.009505 12.766336 11.484612 11.457389 11.238805 12.626379 11.304570 4.843342 5.579538 2.524221 3.747537 1.787726 0.000000 6.655342 7.202915 7.214402 10.100676 9.544375 7.721212 10.997022 4.808245 9.186626 11.676351 11.333675 4.334152 4.349301 2.171290 3.064433 3.084940 1.107145 7.343985 7.744734 11.507006 8.879988 12.758413 11.350420 11.600907 11.050726 12.434375 10.963741 5.171676 5.192635 3.162946 3.197086 1.780426 1.779970 0.000000 C12H17NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,11,17,15,16,12,13,6,7,14,8,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1;s4s5s6;s7;s7;s8;s8;;s12s14;s13s14;s14;s6;s6;s7;s5;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0715134 0.1723702 0.1670338 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= 9870 NPrTT= 49235 LenC2= 8455 LenP2D= 26424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 202 202 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1144.08068024172 -1143.20978546923 0.870894772491 -1144.17030853293 -0.960523063703 -1143.42959632909 0.740712203839 -1144.77692624509 -1.347329915993 -1144.74301455631 0.033911688776 -1144.77353747526 -0.030522918946 -1144.79463431540 -0.021096840144 -1144.79809931998 -0.003465004581 -1144.79813993129 -0.000040611308 -1144.79814807302 -0.000008141736 -1144.79815056697 -0.000002493943 -1144.79823081194 -0.000080244973 -1144.79823089759 -0.000000085651 -1144.79823079191 0.000000105676 -1144.79823100555 -0.000000213638 -1144.79823103938 -0.000000033825 -1144.79823104214 -0.000000002765 -1144.79823104235 -0.000000000209 -1144.79823104242 -0.000000000068 -1144.79823104240 0.000000000020 -1144.79823104240 -0.000000000002 -1144.79823104 22 1.140075681068e+03 -5.334864385870e+03 1.725867504633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736133. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 3.94D+02 8.12D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 2.39D+02 4.06D+00. 102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 5.19D-01 1.17D-01. 102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 2.88D-04 1.69D-03. 71 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 2.75D-08 1.43D-05. 7 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 2.05D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 6.82D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.409 1.800 157.933 3.282 4.521 120.573 383.498 1.328 376.439 -2.244 9.864 246.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921.500S 2018-03-27T12:41:27.000+02:00 -88.29461 -18.76738 -18.76671 -18.74033 -14.02064 -10.01181 -9.96809 -9.96187 -9.95044 -9.94559 -9.94518 -9.94035 -9.93734 -9.93702 -9.91512 -9.88933 -9.87915 -7.88695 -5.90687 -5.90492 -5.90388 -0.96896 -0.94991 -0.87903 -0.84506 -0.81768 -0.74579 -0.72679 -0.71131 -0.69775 -0.66122 -0.61903 -0.61315 -0.58476 -0.55692 -0.54724 -0.52520 -0.49548 -0.46392 -0.45296 -0.44603 -0.44084 -0.43104 -0.41441 -0.40986 -0.40702 -0.39788 -0.39334 -0.39057 -0.37073 -0.36456 -0.35473 -0.34846 -0.34429 -0.34165 -0.33519 -0.33210 -0.32359 -0.30408 -0.29547 -0.26087 -0.25815 -0.25567 -0.24551 -0.24202 -0.23860 -0.21701 -0.21012 -0.08686 -0.08514 -0.07192 -0.03568 -0.01813 -0.00689 -0.00041 0.06488 0.06785 0.08486 0.09026 0.09267 0.11306 0.11520 0.12216 0.12522 0.12823 0.13162 0.13465 0.14051 0.14477 0.14736 0.15955 0.16253 0.16588 0.17641 0.17850 0.18596 0.18951 0.19806 0.20321 0.21864 0.22615 0.23562 0.24386 0.25636 0.26273 0.26854 0.27280 0.27663 0.28265 0.29642 0.29694 0.30636 0.31375 0.32237 0.32844 0.33325 0.33619 0.34592 0.34977 0.35643 0.36276 0.37024 0.37800 0.37932 0.38470 0.39390 0.40376 0.40592 0.41859 0.42896 0.45670 0.46312 0.47225 0.48015 0.49259 0.50146 0.51928 0.56698 0.57685 0.58602 0.59428 0.60126 0.62015 0.62808 0.64145 0.68721 0.69347 0.70172 0.71069 0.72682 0.74986 0.75880 0.78515 0.80723 0.82384 0.83298 0.85468 0.86707 0.87417 0.88145 0.89833 0.90478 0.93445 0.94814 0.97340 0.97944 0.99666 1.00081 1.01382 1.01954 1.04720 1.05444 1.06082 1.06976 1.07568 1.10373 1.12165 1.13521 1.15956 1.17081 1.19045 1.23766 1.24776 1.26172 1.29377 1.32614 1.40758 1.42349 1.45841 1.53823 1.68684 5.07181 5.14654 5.16464 7.39129 22.26479 22.39773 22.50093 22.50805 22.54242 22.58391 22.59350 22.62759 22.63256 22.63652 22.67071 22.74926 31.49735 41.41940 41.44601 41.55247 191.63714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S 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 H H H 0.866319 -0.572047 -0.532740 -0.263464 -0.373325 -0.669338 -0.025200 -0.046018 0.272184 -0.665506 -0.707589 -0.253466 -0.255763 0.447324 -0.358653 -0.364005 -0.797196 0.281474 0.295749 0.242128 0.362785 0.207627 0.213087 0.251433 0.228136 0.219850 0.218456 0.288903 0.287740 0.246565 0.245887 0.230706 0.231601 0.246354 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 S O O O N C C C C C C C C C C C C 0.866319 -0.572047 -0.532740 -0.263464 -0.010540 -0.092115 0.216928 -0.046018 0.272184 0.006640 -0.041147 0.035438 0.031977 0.447324 -0.112088 -0.118118 -0.088535 0.00000 2.09564988e+00 9.94958138e-01 8.05203931e-01 2.58408959e+02 1.80009383e+00 1.57932850e+02 3.28195268e+00 4.52091091e+00 1.20572851e+02 0.0016 0.0016 0.0025 3.6641 6.0899 10.0481 19.3627 26.4934 33.4041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3015 26.2040 33.3613 40.4799 46.8049 77.9524 81.9604 117.2794 130.7828 138.1024 196.1377 213.8833 218.0757 244.9579 258.4859 263.8397 295.8044 302.1026 338.3362 376.1634 384.8217 392.4571 407.9079 437.8336 458.5171 502.1386 548.1340 582.4243 605.9590 621.5648 635.4960 705.4874 765.1834 782.5502 817.1716 829.1571 838.1206 851.0795 854.7620 893.8639 922.8753 928.7976 950.3393 963.2453 981.9462 991.1067 992.7490 994.3256 1049.6902 1052.4526 1118.2487 1133.0389 1144.5202 1161.7373 1180.3277 1184.8770 1210.2478 1218.6964 1273.1120 1296.9067 1316.3618 1346.9329 1377.5735 1378.9626 1380.8010 1391.1134 1397.3429 1399.4514 1464.0776 1468.0002 1470.9837 1472.9260 1474.1765 1478.1014 1487.1365 1558.4332 1594.4315 1594.7244 1615.3378 2981.3781 2982.1080 2985.3393 3017.0793 3047.4222 3065.1447 3076.3154 3085.1060 3092.7484 3094.2345 3097.1100 3136.3070 3137.6759 3152.1782 3158.4724 3161.8623 3240.1245 4.4895 2.8274 1.0498 4.2025 4.4612 5.4677 4.5913 3.9686 5.3015 4.4059 3.2494 1.0338 5.6775 2.2412 2.1751 3.8592 4.4683 4.9003 3.3740 3.5005 4.3896 3.3359 2.8750 3.1723 4.9374 3.2598 3.7497 5.4844 5.0912 6.9439 4.5230 3.3531 8.5017 4.9517 1.2817 1.3611 2.0471 1.3734 2.1703 3.0491 1.2218 4.6769 1.4690 1.2988 1.3894 1.5951 2.2080 4.9797 1.6076 2.4647 1.2713 1.1908 2.0166 2.2261 1.9841 1.1499 1.2464 2.9685 2.9841 1.2653 1.5252 1.2312 1.1056 1.2054 5.7284 3.0407 1.2231 1.2185 1.0540 1.0446 1.1005 2.1685 1.1008 1.0531 1.0497 1.5698 6.2942 6.5542 6.6522 1.0363 1.0390 1.0359 1.0852 1.0579 1.0948 1.0997 1.0996 1.0997 1.1001 1.1004 1.0887 1.0889 1.1072 1.0957 1.0971 1.0843 0.0010 0.0011 0.0007 0.0041 0.0058 0.0196 0.0182 0.0322 0.0534 0.0495 0.0737 0.0279 0.1591 0.0792 0.0856 0.1583 0.2304 0.2635 0.2276 0.2918 0.3830 0.3027 0.2818 0.3583 0.6116 0.4843 0.6638 1.0961 1.1014 1.5806 1.0762 0.9833 2.9328 1.7866 0.5043 0.5514 0.8472 0.5861 0.9342 1.4354 0.6131 2.3771 0.7817 0.7100 0.7893 0.9232 1.2821 2.9007 1.0436 1.6085 0.9367 0.9007 1.5563 1.7702 1.6287 0.9512 1.0756 2.5976 2.8497 1.2539 1.5572 1.3160 1.2362 1.3505 6.4350 3.4669 1.4071 1.4060 1.3311 1.3263 1.4030 2.7718 1.4095 1.3556 1.3677 2.2463 9.4276 9.8206 10.2269 5.4272 5.4438 5.4392 5.8201 5.7884 6.0603 6.1316 6.1663 6.1973 6.2058 6.2190 6.3097 6.3164 6.4820 6.4403 6.4625 6.7066 0.5774 0.5353 0.8245 0.4379 0.1652 7.2370 5.5333 2.3103 1.0742 0.5146 4.1027 0.0075 2.9639 13.0880 10.1814 13.9831 1.9032 1.9110 8.1712 1.3381 4.6307 1.7015 0.0466 26.5962 51.7336 83.9680 7.9822 22.8997 8.6488 0.3122 7.8794 1.1763 51.8609 19.3773 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