Gaussian 09 GINC-KIMIK2030 CBGUSER 000208313 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 254.20099999999985 1 1 AuxInfo=1/0/N:17,10,15,16,12,13,18,14,8,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.2,16.1/rA:32SOO1ONN2N1CC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s2s4s8;s9;s9;;s12s14;s13s14;s14;s6s11;s8;s5;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17120.inp" -scrdir="/scratch/" chk=000208313.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208313 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 1 2 4 4 5 5 6 6 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 16 17 17 17 18 2 3 5 9 11 11 32 8 20 7 18 10 11 19 12 13 21 22 23 18 15 24 16 25 15 16 17 26 27 28 29 30 31 1.6328 1.4147 1.6926 1.6567 1.5039 1.408 0.9933 1.4967 1.0278 1.1226 1.3151 1.5179 1.5652 1.127 1.4155 1.4135 1.1 1.1036 1.1019 1.458 1.3843 1.0978 1.3858 1.1016 1.4138 1.4116 1.4807 1.0945 1.0941 1.1019 1.1035 1.107 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 11 1 1 8 5 5 5 10 10 11 1 1 12 8 8 8 21 21 22 2 2 2 4 4 8 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 14 14 14 28 28 29 6 6 11 1 1 1 1 1 1 2 4 5 5 5 8 8 8 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 18 18 18 3 5 9 5 9 9 11 32 8 20 20 10 11 19 11 19 19 12 13 13 21 22 23 22 23 23 4 8 18 8 18 18 15 24 24 16 25 25 16 17 17 14 26 26 14 27 27 28 29 30 29 30 30 11 31 31 114.0009 93.6752 108.5504 112.6687 115.2879 110.6115 115.0918 113.2592 112.4045 124.6369 114.659 111.1492 103.4594 110.9232 112.2771 109.3263 109.6055 120.286 120.9421 118.7368 113.306 111.2062 111.9512 107.5498 106.3125 106.0966 100.7543 104.318 106.2756 114.2277 111.8723 117.2854 120.5764 119.9749 119.4469 120.6234 119.7593 119.612 118.8952 120.2583 120.8407 120.5838 119.9681 119.4454 120.5683 119.8902 119.5379 113.7653 112.932 111.2047 106.4727 106.0728 105.8216 122.5142 119.0884 118.2169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 7 7 6 6 18 18 14 14 -1 -2 180.634 estimate D2E/DX2|estimate D2E/DX2 179.323 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 5 9 2 2 3 3 9 9 2 2 3 3 5 5 1 1 1 32 32 32 1 1 1 20 20 20 5 5 5 11 11 11 19 19 19 5 5 5 10 10 10 19 19 19 1 1 13 13 1 1 12 12 2 2 4 4 8 8 9 9 24 24 9 9 25 25 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 2 2 2 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 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 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 11 11 11 8 20 8 20 8 20 12 13 12 13 12 13 4 8 18 2 8 18 10 11 19 10 11 19 21 22 23 21 22 23 21 22 23 2 4 18 2 4 18 2 4 18 15 24 15 24 16 25 16 25 6 31 6 31 6 31 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 28 29 30 28 29 30 121.2477 4.4176 -108.7637 17.5267 163.9641 -100.4128 46.0245 128.9192 -84.6434 -153.1232 24.6951 -23.8475 153.9707 105.4306 -76.7512 95.5184 -23.1387 -147.7069 -117.386 -6.1932 130.0546 -152.787 -32.0879 85.3557 57.2467 177.9458 -64.6105 54.1287 175.4153 -66.0938 -61.2231 60.0634 178.5543 176.9109 -61.8025 56.6884 32.4336 -76.5946 149.634 152.3645 43.3363 -90.435 -85.9288 165.043 31.2716 179.3227 -0.1824 1.4567 -178.0483 -179.2575 -0.0989 -1.4061 177.7525 -83.2074 91.8609 25.8593 -159.0724 160.6583 -24.2734 -0.6685 179.9335 178.8391 -0.5589 0.5672 179.8671 -178.5927 0.7072 -0.1935 179.2076 -179.3257 0.0755 0.2448 -179.0576 179.3718 0.0694 -162.4562 -40.9419 77.8533 18.4287 139.943 -101.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 49874 LenC2= 8797 LenP2D= 28205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.86D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00354 0.00554 0.00680 0.00783 0.01034 0.01326 0.01434 0.01573 0.01759 0.01889 0.01979 0.02044 0.02061 0.02095 0.02125 0.02146 0.02163 0.02188 0.02615 0.03911 0.04679 0.05448 0.05682 0.05829 0.06630 0.07185 0.07436 0.07500 0.08095 0.08350 0.09989 0.11106 0.12096 0.13274 0.13610 0.14323 0.15461 0.15782 0.15954 0.15997 0.15999 0.16000 0.16001 0.16003 0.16014 0.16039 0.16059 0.16352 0.16954 0.18089 0.19174 0.20820 0.21985 0.22292 0.22784 0.23459 0.24958 0.25137 0.25373 0.26956 0.30622 0.31174 0.31780 0.32808 0.32970 0.33296 0.33321 0.33477 0.33485 0.33520 0.33746 0.33940 0.34106 0.34304 0.34348 0.34448 0.37943 0.40088 0.41359 0.43059 0.43416 0.43558 0.45327 0.46107 0.48335 0.49062 0.63373 0.83484 1.47129 RFO step: Lambda=-1.13611707D-07. 1 2 0.00125260 0.00000065 0.00000154 0.00000149 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 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.71415 3.06240 3.55653 3.51290 2.92189 2.68627 1.88210 2.84576 1.96103 2.21655 2.51628 2.90774 2.93291 2.09405 2.66453 2.66163 2.08391 2.08594 2.08466 2.80103 2.66261 2.06822 2.66382 2.06899 2.69144 2.69183 2.85657 2.06957 2.06910 2.08270 2.08513 2.09279 2.06044 2.12938 1.50758 1.94056 2.00145 1.94916 1.88364 1.88208 1.90278 1.88363 1.90199 2.01324 1.90371 1.76223 1.96647 2.00284 1.92155 1.90356 2.03798 2.06999 2.17377 1.95765 1.90841 1.93147 1.88976 1.89467 1.87980 1.94284 1.81191 1.68545 1.97118 1.93206 2.09123 2.03865 2.12470 2.11984 2.03920 2.13065 2.11268 2.07258 2.10320 2.10699 2.12101 2.07444 2.08773 2.12045 2.07524 2.08739 1.95422 1.94849 1.92659 1.89217 1.87272 1.86585 2.08180 2.05446 2.13503 3.15918 3.11423 2.12201 0.08029 -1.80171 0.51597 2.71421 -1.64359 0.55465 2.45516 -1.62979 -2.67918 0.40720 -0.23620 2.85019 1.97901 -1.21779 1.49716 -0.62848 -2.77421 -1.54168 0.48861 2.88824 -3.08690 -0.97122 1.05691 1.06522 -3.10229 -1.07416 0.93861 3.03517 -1.18012 -1.02321 1.07335 3.14124 3.10472 -1.08190 0.98600 1.00590 -1.10076 2.85707 3.05011 0.94345 -1.38190 -1.06826 3.10827 0.78292 3.12477 -0.01570 0.04203 -3.09844 -3.12166 -0.01822 -0.03991 3.06352 -1.73828 1.23430 0.28221 -3.02840 2.62395 -0.68665 -0.01944 3.12576 3.12103 -0.01695 0.01514 3.14158 -3.08871 0.03773 -0.00234 3.13561 -3.11323 0.02473 0.00460 -3.12174 3.11542 -0.01092 -2.78131 -0.65606 1.41673 0.39160 2.51684 -1.69354 0.00000 -0.00014 -0.00002 0.00006 0.00007 -0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 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 -0.00179 -0.00011 0.00020 -0.00016 0.00169 -0.00049 0.00002 0.00016 0.00002 0.00006 0.00001 -0.00003 -0.00013 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00020 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00028 0.00029 0.00047 -0.00002 -0.00005 -0.00041 0.00018 0.00027 -0.00006 -0.00012 -0.00023 -0.00014 0.00006 0.00001 -0.00004 0.00016 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0.00007 -0.00046 -0.00045 -0.00048 -0.00049 -0.00048 -0.00051 -0.00067 -0.00015 -0.00029 0.00016 0.00092 -0.00015 0.00001 -0.00033 -0.00006 -0.00004 0.00002 0.00007 0.00000 0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00016 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00031 -0.00001 0.00017 0.00026 0.00007 -0.00020 0.00018 -0.00009 0.00009 0.00035 0.00040 0.00012 0.00003 0.00013 -0.00018 -0.00015 0.00008 0.00000 -0.00006 0.00006 -0.00004 -0.00004 -0.00009 -0.00003 0.00008 0.00012 -0.00018 -0.00030 0.00014 0.00009 0.00010 0.00008 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 0.00020 -0.00024 -0.00047 -0.00025 0.00046 0.00124 0.00075 0.00154 0.00063 0.00141 -0.00006 -0.00010 -0.00026 -0.00030 -0.00002 -0.00006 0.00034 0.00052 0.00046 0.00070 0.00026 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3.55643 3.51291 2.92450 2.68563 1.88214 2.84559 1.96100 2.21656 2.51631 2.90778 2.93278 2.09406 2.66451 2.66158 2.08392 2.08594 2.08465 2.80067 2.66261 2.06822 2.66384 2.06900 2.69142 2.69179 2.85660 2.06957 2.06910 2.08270 2.08513 2.09277 2.06043 2.12879 1.50787 1.94120 2.00169 1.94918 1.88303 1.88244 1.90296 1.88365 1.90222 2.01343 1.90369 1.76232 1.96661 2.00262 1.92156 1.90357 2.03797 2.07003 2.17374 1.95761 1.90848 1.93139 1.88976 1.89465 1.87988 1.94235 1.81115 1.68554 1.97151 1.93258 2.09128 2.03866 2.12469 2.11983 2.03924 2.13067 2.11263 2.07258 2.10320 2.10699 2.12101 2.07443 2.08773 2.12044 2.07523 2.08741 1.95421 1.94847 1.92658 1.89216 1.87276 1.86587 2.08180 2.05444 2.13508 3.15931 3.11431 2.12212 0.08006 -1.80142 0.51618 2.71481 -1.64291 0.55572 2.45611 -1.62845 -2.68016 0.40639 -0.23735 2.84921 1.97774 -1.21889 1.49714 -0.62817 -2.77375 -1.54106 0.48815 2.88874 -3.08704 -0.97158 1.05667 1.06463 -3.10309 -1.07484 0.93721 3.03380 -1.18141 -1.02459 1.07200 3.13998 3.10349 -1.08310 0.98488 1.00547 -1.10028 2.85627 3.04961 0.94387 -1.38277 -1.06890 3.10854 0.78191 3.12485 -0.01535 0.04192 -3.09828 -3.12172 -0.01837 -0.03979 3.06356 -1.73795 1.23491 0.28219 -3.02813 2.62512 -0.68521 -0.01939 3.12586 3.12081 -0.01712 0.01505 3.14144 -3.08872 0.03767 -0.00236 3.13555 -3.11325 0.02466 0.00465 -3.12164 3.11546 -0.01082 -2.78175 -0.65654 1.41626 0.39116 2.51637 -1.69401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000016 0.004778 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.094740e-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 1 1 1 2 4 4 5 5 6 6 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 16 17 17 17 18 2 3 5 9 11 11 32 8 20 7 18 10 11 19 12 13 21 22 23 18 15 24 16 25 15 16 17 26 27 28 29 30 31 1.9654 1.6206 1.882 1.8589 1.5462 1.4215 0.996 1.5059 1.0377 1.1729 1.3316 1.5387 1.552 1.1081 1.41 1.4085 1.1028 1.1038 1.1032 1.4822 1.409 1.0945 1.4096 1.0949 1.4243 1.4245 1.5116 1.0952 1.0949 1.1021 1.1034 1.1075 1.0903 -DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 5 1 11 1 1 8 5 5 5 10 10 11 1 1 12 8 8 8 21 21 22 2 2 2 4 4 8 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 14 14 14 28 28 29 6 6 11 1 1 1 1 1 1 2 4 5 5 5 8 8 8 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 18 18 18 3 5 9 5 9 9 11 32 8 20 20 10 11 19 11 19 19 12 13 13 21 22 23 22 23 23 4 8 18 8 18 18 15 24 24 16 25 25 16 17 17 14 26 26 14 27 27 28 29 30 29 30 30 11 31 31 122.0046 86.3782 111.1858 114.6744 111.6784 107.9246 107.8354 109.0214 107.9239 108.9761 115.3504 109.0747 100.9684 112.6703 114.7544 110.0965 109.0662 116.7674 118.6018 124.5477 112.1653 109.3439 110.6653 108.275 108.5566 107.7046 111.3167 103.8149 96.5691 112.9404 110.6989 119.8189 116.8059 121.7363 121.4578 116.8378 122.0775 121.0478 118.7501 120.5045 120.7217 121.525 118.8566 119.6181 121.4931 118.9026 119.5987 111.9688 111.6403 110.3856 108.4135 107.2988 106.9055 119.2782 117.712 122.328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 7 6 18 14 -1 181.0074 -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 D79 D80 3 5 9 2 2 3 3 9 9 2 2 3 3 5 5 1 1 1 32 32 32 1 1 1 20 20 20 5 5 5 11 11 11 19 19 19 5 5 5 10 10 10 19 19 19 1 1 13 13 1 1 12 12 2 2 4 4 8 8 9 9 24 24 9 9 25 25 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 2 2 2 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 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 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 11 11 11 8 20 8 20 8 20 12 13 12 13 12 13 4 8 18 2 8 18 10 11 19 10 11 19 21 22 23 21 22 23 21 22 23 2 4 18 2 4 18 2 4 18 15 24 15 24 16 25 16 25 6 31 6 31 6 31 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 28 29 30 28 29 121.5824 4.6003 -103.2302 29.5628 155.5126 -94.1705 31.7792 140.6701 -93.3802 -153.5059 23.3311 -13.5334 163.3036 113.389 -69.774 85.7812 -36.0094 -158.9504 -88.332 27.9952 165.4842 -176.8661 -55.6466 60.5564 61.0325 -177.7481 -61.545 53.7781 173.9023 -67.616 -58.6258 61.4983 179.98 177.8876 -61.9883 56.4934 57.6335 -63.0688 163.6983 174.7583 54.056 -79.1769 -61.2069 178.0908 44.8579 179.0363 -0.8994 2.4081 -177.5276 -178.8579 -1.044 -2.2869 175.527 -99.596 70.7204 16.1694 -173.5143 150.3414 -39.3423 -1.114 179.0931 178.822 -0.971 0.8675 179.9995 -176.9703 2.1616 -0.1339 179.6575 -178.3747 1.4167 0.2637 -178.8623 178.5006 -0.6254 -159.3572 -37.5896 81.1729 22.4369 144.2045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,12,13,18,14,8,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.2,16.1/rA:32SOO1ONN2N1CC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s2s4s8;s9;s9;;s12s14;s13s14;s14;s6s11;s8;s5;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632756 0.000000 1.414746 2.558619 0.000000 3.246554 2.243745 4.531436 0.000000 1.692579 2.425904 2.590766 3.017855 0.000000 4.697349 3.102271 5.478148 2.749890 4.818896 0.000000 5.604787 3.981418 6.403523 3.457804 5.840576 1.122613 0.000000 2.652555 2.423982 3.486882 2.498168 1.496705 3.792555 4.869047 0.000000 1.656717 2.670532 2.597813 3.658837 2.753871 5.574622 6.299421 3.887980 0.000000 3.952961 3.746371 4.890800 2.896113 2.486640 4.438459 5.416037 1.517869 4.878200 0.000000 2.647683 1.503902 3.667573 1.407990 2.404241 2.432325 3.450518 1.565165 3.677575 2.560248 0.000000 2.667116 3.951883 3.019964 5.063341 3.719367 6.939553 7.654712 5.049729 1.415462 6.014424 5.033137 0.000000 2.674094 2.980421 3.849689 3.180734 3.460581 5.309175 5.854518 4.279632 1.413487 5.021732 3.720633 2.434201 0.000000 4.480277 5.232351 5.235180 5.571066 5.331152 7.687892 8.149647 6.458467 2.823698 7.119213 6.113442 2.430342 2.429504 0.000000 3.950937 5.054860 4.388457 5.854818 4.901900 7.868331 8.468854 6.206193 2.431742 7.022371 6.084310 1.384320 2.799808 1.413752 0.000000 3.957035 4.339512 4.996731 4.333387 4.710357 6.477955 6.886626 5.599519 2.431859 6.195579 5.054686 2.800514 1.385786 1.411550 2.433050 0.000000 5.960864 6.661613 6.677308 6.835312 6.763830 8.956340 9.319590 7.878766 4.304352 8.439816 7.502849 3.782566 3.787008 1.480680 2.510129 2.515518 0.000000 3.798616 2.369894 4.524820 2.374365 3.703864 1.315061 2.437600 2.582173 4.934245 3.401403 1.457968 6.271260 4.939136 7.345244 7.338030 6.239906 8.711406 0.000000 3.124663 2.896766 3.530399 3.430125 2.171422 4.009359 5.130090 1.127019 4.609871 2.169419 2.214426 5.664900 5.189199 7.322678 6.924105 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74092 1.22754 0.97553 1.00558 1.14559 0.44521 1.79982 1.80062 1.79820 0.20794 0.20763 0.20879 0.75170 0.75416 0.72559 0.41170 0.28198 0.46163 1.13258 0.85894 0.95748 0.97346 1.04449 1.20159 1.14782 0.27543 0.40187 0.40578 1.13257 0.85890 0.97078 1.02353 1.25903 1.00707 1.14157 0.39391 0.25977 0.35930 1.13226 0.85945 0.94089 0.90651 1.30921 1.10532 1.06029 0.50918 0.32427 0.26496 1.15923 0.83108 0.81062 0.82791 0.90917 1.16998 1.01378 0.17174 0.45396 0.33288 1.15944 0.83059 0.89995 0.45701 0.99551 1.03662 1.01766 0.28500 0.04884 0.17512 1.16050 0.82944 0.96290 0.83501 0.83284 0.93980 0.89653 0.16517 0.13971 0.15912 1.17439 0.81411 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0.51088 0.21757 0.50776 0.24435 0.50475 0.24249 0.50000 0.23195 0.49686 0.21294 0.47211 0.15148 -1.2827 1.1807 -2.4531 3.0095 -50.2091 -101.6709 -107.1970 -11.5374 -8.6167 -1.4956 36.1499 -15.3119 -20.8380 -11.5374 -8.6167 -1.4956 80.4480 -27.5690 -191.7357 30.4603 -5.2969 -69.9292 -19.4972 -1.9758 -98.2710 -1.4886 -3569.1034 -1268.7643 -1399.1745 -96.2899 388.7703 -12.0608 67.3170 568.8133 96.1321 -870.9584 -866.1310 -491.2722 65.8271 229.1286 -19.8625 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 0 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,12,13,18,14,8,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.2,16.1/rA:32SOO1ONN2N1CC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s2s4s8;s9;s9;;s12s14;s13s14;s14;s6s11;s8;s5;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.965444 0.000000 1.620552 3.140905 0.000000 3.462884 2.451412 4.988173 0.000000 1.882032 2.633948 2.952065 2.805515 0.000000 4.975362 3.104966 6.171217 2.664281 4.784664 0.000000 5.948794 4.084822 7.210873 3.354292 5.793665 1.172947 0.000000 2.748503 2.438355 3.696061 2.479792 1.505912 3.784240 4.874257 0.000000 1.858949 3.155864 2.882274 3.992167 3.025101 5.878214 6.627366 4.196941 0.000000 4.149608 3.868778 5.064074 3.013878 2.479899 4.347179 5.307312 1.538711 5.380090 0.000000 2.848728 1.546195 4.129132 1.421514 2.359230 2.429103 3.479678 1.552031 4.001979 2.603150 0.000000 2.793703 4.397759 3.119371 5.376895 4.003220 7.252420 8.013538 5.311088 1.410009 6.462604 5.323814 0.000000 2.818923 3.353534 4.144013 3.524891 3.590524 5.469041 6.011705 4.558126 1.408473 5.591604 3.978337 2.494868 0.000000 4.648506 5.667585 5.442078 5.937082 5.551186 7.907601 8.369848 6.782545 2.790019 7.750273 6.412461 2.472306 2.472655 0.000000 4.101195 5.506857 4.518220 6.191896 5.171445 8.147996 8.777092 6.503022 2.401095 7.560859 6.383224 1.408992 2.846278 1.424250 0.000000 4.118696 4.730118 5.265953 4.706468 4.866106 6.640841 7.032147 5.916270 2.400742 6.846363 5.334444 2.846522 1.409631 1.424455 2.451368 0.000000 6.159736 7.113273 6.901623 7.229931 7.009516 9.174423 9.522917 8.243480 4.301527 9.141399 7.826226 3.852380 3.854780 1.511631 2.549355 2.552283 0.000000 4.022837 2.261003 5.083524 2.388980 3.758033 1.331556 2.504198 2.625588 5.243114 3.396504 1.482240 6.561117 5.137787 7.594327 7.615716 6.453155 8.973359 0.000000 2.960272 2.655108 3.450391 3.412130 2.186795 4.113391 5.272859 1.108126 4.685935 2.183418 2.181823 5.675854 5.251212 7.412023 6.975125 6.641249 8.907938 2.805244 0.000000 2.426745 3.564333 3.010214 3.781181 1.037732 5.751560 6.781796 2.163986 3.476935 2.773232 3.331525 4.147852 4.249482 5.886743 5.328894 5.408670 7.313356 4.663335 2.581256 0.000000 4.455812 4.223074 5.584514 2.740233 2.708884 4.514591 5.319901 2.205460 5.339858 1.102756 2.883543 6.452473 5.335607 7.426339 7.398252 6.466995 8.731980 3.812144 3.115234 3.051002 0.000000 4.913922 4.246349 5.794849 3.358703 3.435301 4.006147 4.916953 2.170548 6.234617 1.103834 2.862573 7.384981 6.360921 8.633059 8.497281 7.641649 10.023995 3.153004 2.524146 3.806996 1.788276 0.000000 4.536259 4.623353 5.177003 4.031752 2.798084 5.396115 6.384577 2.186929 5.813145 1.103154 3.550628 6.724432 6.214096 8.195584 7.859747 7.437345 9.587190 4.361872 2.508562 2.671345 1.790896 1.782141 0.000000 2.915578 4.723230 2.649457 5.974991 4.163888 7.740487 8.597815 5.457881 2.193039 6.635038 5.696546 1.094453 3.481803 3.469398 2.189203 3.940742 4.737096 6.903967 5.639371 4.106372 6.769077 7.565208 6.751853 0.000000 2.964810 2.844552 4.484858 2.616629 3.462603 4.480587 4.959083 4.109845 2.195546 5.082278 3.247845 3.484120 1.094864 3.467076 3.940223 2.185810 4.736186 4.296219 4.877164 4.308280 4.792324 5.722949 5.855381 4.382220 0.000000 4.955630 6.479563 5.097671 7.255170 6.034089 9.205556 9.853167 7.409667 3.397087 8.454496 7.393225 2.161964 3.941440 2.183948 1.095167 3.445283 2.755314 8.630201 7.816516 6.059526 8.317904 9.421412 8.662567 2.508884 5.035274 0.000000 4.981269 5.276924 6.242159 4.890643 5.568829 6.719085 6.933625 6.480880 3.396571 7.298885 5.731494 3.941337 2.162836 2.183719 3.444828 1.094921 2.759492 6.740102 7.283578 6.188620 6.807922 8.019488 7.978562 5.035464 2.503849 4.352400 0.000000 6.663028 7.422905 7.592165 7.203487 7.325048 9.167072 9.404932 8.488520 4.827723 9.270129 7.978847 4.634644 4.093550 2.178578 3.450210 2.694753 1.102120 9.095623 9.250113 7.693543 8.748391 10.115573 9.778449 5.599557 4.799664 3.787630 2.471819 0.000000 6.652251 7.821681 7.245534 7.944782 7.419131 10.025144 10.435783 8.752910 4.823547 9.593457 8.504413 4.126729 4.599251 2.175483 2.746031 3.404626 1.103403 9.732306 9.400223 7.578581 9.180509 10.538359 9.930998 4.854898 5.550215 2.572298 3.717683 1.788972 0.000000 6.608218 7.463336 7.246550 7.811416 7.676085 9.526655 9.833057 8.849746 4.791333 9.859199 8.329579 4.290574 4.376309 2.162813 3.009779 3.127239 1.107456 9.373276 9.442031 8.030508 9.515760 10.700284 10.344188 5.108398 5.223767 3.078375 3.274943 1.779607 1.776130 0.000000 4.366272 2.702077 5.115792 3.412498 4.217764 2.076580 3.162750 2.965153 5.818067 3.763446 2.261502 7.043204 5.910521 8.316449 8.196109 7.263857 9.734841 1.090340 2.718447 5.003609 4.418368 3.385611 4.567853 7.240972 5.165733 9.159873 7.634879 9.940826 10.468893 10.088419 0.000000 3.271899 2.865341 4.815577 0.995965 2.331557 3.651724 4.331068 2.465824 3.597941 2.858109 1.983813 4.906476 3.186133 5.453914 5.677935 4.309625 6.740854 3.238818 3.527879 3.202494 2.376398 3.483839 3.733044 5.516391 2.474139 6.713346 4.565934 6.717354 7.361232 7.429868 4.180067 0.000000 0.6271798 0.2192746 0.1873811 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= 213 213 214 214 214 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 49874 LenC2= 8667 LenP2D= 27503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.37D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1213.28595144515 -1213.46799938061 -0.182047935467 -1213.56468532230 -0.096685941684 -1212.35324464538 1.211440676918 -1213.79726542788 -1.444020782505 -1213.86367920625 -0.066413778361 -1213.88369625960 -0.020017053350 -1213.88868762567 -0.004991366078 -1213.88946204871 -0.000774423037 -1213.88961053554 -0.000148486831 -1213.88961360942 -0.000003073883 -1213.88962684939 -0.000013239967 -1213.88962686070 -0.000000011304 -1213.88962722513 -0.000000364430 -1213.88962735605 -0.000000130927 -1213.88962736231 -0.000000006257 -1213.88962736471 -0.000000002397 -1213.88962736485 -0.000000000141 -1213.88962736491 -0.000000000057 -1213.88962736493 -0.000000000021 -1213.88962736 20 1.210938927057e+03 -5.892005088781e+03 1.935592081984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04659471e-01 4.64508954e-01 -9.65139254e-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 16 8 8 8 7 7 7 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 -0.037839329 -0.102661444 -0.081583812 -0.010195231 -0.021462127 0.055644792 0.049494034 0.202926167 0.095203629 -0.002786546 -0.025140496 -0.017062120 -0.049134470 -0.007073971 -0.031322853 0.007507906 0.089443966 -0.063056892 -0.006637830 -0.100866959 0.067977521 -0.005010462 0.008792475 0.008475827 0.076823085 -0.048807087 -0.025927194 -0.010314514 -0.000565341 -0.007709961 -0.014373282 -0.009725122 -0.006044610 -0.009765687 0.024718559 0.005699713 -0.025269547 -0.005035073 0.006026577 0.000263135 0.000347646 -0.001862696 0.008683238 -0.003282721 -0.002716669 0.005496737 -0.005560600 -0.002361747 0.017329664 -0.011098441 -0.006614266 -0.016095139 0.025231335 -0.006228435 0.005959395 -0.009140191 -0.002149476 0.012359524 -0.001031451 0.003819603 0.003067320 -0.001514016 -0.003006506 0.000284264 0.000213215 0.002723232 0.001499436 0.001987791 -0.000015423 -0.000272288 -0.000433578 0.000264072 0.003302333 0.002191715 0.000601191 -0.000602165 0.000734663 -0.000096644 -0.000533605 0.000020048 0.000319214 -0.002829949 -0.000450063 0.001107913 -0.000455774 0.002626797 0.000153740 0.000149443 0.000861834 0.001377842 0.001485904 -0.006019623 0.004754966 -0.001589598 -0.000227908 0.003609469 0.202926167 0.035253215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1213.98100393662 -1213.98103155089 -0.000027614276 -1213.98087041939 0.000161131503 -1213.98104123075 -0.000170811359 -1213.98105880010 -0.000017569351 -1213.98105896520 -0.000000165102 -1213.98105915945 -0.000000194248 -1213.98105919262 -0.000000033166 -1213.98105919463 -0.000000002016 -1213.98105919490 -0.000000000263 -1213.98105919499 -0.000000000096 -1213.98105919496 0.000000000039 -1213.98105919 12 1.209056438434e+03 -5.761321404134e+03 1.872376486928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.434998 -18.956164 -18.944498 -18.934642 -14.292763 -14.254163 -14.205302 -10.185734 -10.116789 -10.113459 -10.109530 -10.069981 -10.069241 -10.065986 -10.052156 -10.051161 -10.039603 -10.007385 -8.027666 -6.048200 -6.045423 -6.044038 -1.185728 -1.139047 -1.111134 -1.051569 -0.997672 -0.947060 -0.942315 -0.885838 -0.849093 -0.832276 -0.804842 -0.779885 -0.742764 -0.725379 -0.703760 -0.674627 -0.671818 -0.637067 -0.628120 -0.615831 -0.597659 -0.591508 -0.584229 -0.573614 -0.561908 -0.556006 -0.535201 -0.531921 -0.531449 -0.527944 -0.519706 -0.500244 -0.496158 -0.488475 -0.480950 -0.466931 -0.464104 -0.458679 -0.455550 -0.442325 -0.431247 -0.424779 -0.408636 -0.399885 -0.391093 -0.377965 -0.372421 -0.352470 -0.299646 -0.252933 -0.250700 -0.190868 -0.188138 -0.181787 -0.165680 -0.152662 -0.107389 -0.086907 -0.059262 -0.052601 -0.046483 -0.030043 -0.025612 -0.024588 -0.014934 -0.007330 -0.001393 0.015180 0.018628 0.020791 0.026557 0.035521 0.036605 0.041894 0.057042 0.059364 0.065205 0.066793 0.075526 0.084682 0.091805 0.119025 0.127296 0.130236 0.147516 0.151896 0.157534 0.164994 0.174746 0.183095 0.189245 0.197701 0.202019 0.211581 0.216407 0.220511 0.223862 0.226463 0.234291 0.239863 0.250840 0.257151 0.260533 0.267148 0.273576 0.283054 0.290393 0.296293 0.311229 0.328197 0.334190 0.337027 0.353422 0.363464 0.373967 0.386119 0.387818 0.404181 0.411560 0.426132 0.446180 0.470223 0.475370 0.478475 0.487162 0.500553 0.522668 0.549979 0.572262 0.592036 0.604546 0.611637 0.624398 0.634547 0.658796 0.662177 0.681310 0.688983 0.708268 0.720888 0.748031 0.762198 0.775268 0.779985 0.814955 0.844604 0.852208 0.871992 0.872873 0.894209 0.904601 0.916352 0.939040 0.949008 0.960335 0.969007 0.985859 1.000708 1.014626 1.049716 1.062696 1.094493 1.139718 1.157864 1.187167 1.203092 1.220718 1.257730 1.322845 1.367471 1.502487 1.688753 4.901774 4.975286 5.106248 7.274791 22.142829 22.239960 22.377398 22.398793 22.418839 22.449640 22.468647 22.483810 22.523517 22.554026 22.629078 31.074078 31.271534 31.357083 41.261424 41.338477 41.420098 191.523504 121.097448 29.117465 29.118066 29.115859 22.041137 22.048202 22.047912 15.960780 15.958394 15.955295 15.953594 15.954394 15.954614 15.956770 15.954662 15.954722 15.955993 15.955439 18.404907 17.467147 17.472292 17.476070 2.438641 2.338581 2.638870 2.692244 2.078891 1.905446 1.742138 1.993468 1.646809 1.630210 1.982815 1.865541 1.778128 1.528508 1.482986 1.579348 1.572151 1.484974 1.453228 1.675470 1.598509 1.603941 1.910713 1.640186 1.525106 1.712086 1.839668 1.746563 1.361779 1.628026 1.681310 1.077755 1.433888 1.274488 1.633229 1.217582 1.156444 1.941849 1.537820 1.279502 2.040832 2.187365 2.280562 2.447806 1.952370 1.164997 1.392063 1.832173 2.948576 2.400648 2.586125 2.204320 1.472648 2.313513 2.401740 2.655652 1.813021 1.968864 1.929958 1.839644 1.914998 1.452968 1.422206 1.706692 1.299658 1.931240 1.373679 1.238878 1.479957 1.427435 1.154622 1.420868 1.427456 1.523976 1.318435 1.324629 1.076286 1.299347 0.865676 1.261427 1.896560 1.227270 1.401103 1.447100 1.155757 1.473514 1.176954 1.764234 2.361232 1.656372 1.710192 1.706581 1.758086 1.909192 2.098741 1.869979 1.851470 1.935835 1.575533 1.813007 1.997075 2.156946 1.944450 2.144166 2.039063 2.002149 1.679567 1.797836 1.749618 1.828015 1.978990 1.954931 1.776614 2.198523 2.091192 2.341340 2.129108 2.101832 2.272281 2.194435 2.283225 2.547533 2.607471 2.968955 2.172875 2.353398 1.891779 2.464946 2.519806 2.722181 2.378279 2.517647 3.018195 2.629988 2.718713 2.638076 2.906290 2.620396 3.172679 2.630943 3.011984 2.879749 3.071347 3.076356 2.957741 3.029947 3.084623 3.017803 2.977121 2.831497 2.987752 3.155051 2.892597 2.827304 2.756860 2.625455 2.649822 2.819861 2.898922 3.117047 3.021922 2.875447 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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 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 0.74115 1.22717 0.98028 1.00314 1.14567 0.68620 1.79613 1.79548 1.79718 0.21003 0.20873 0.21029 0.67831 0.68516 0.68664 0.49222 0.30499 0.55107 1.13299 0.85861 0.99639 0.95695 0.99023 1.17461 1.05700 0.32633 0.43359 0.39155 1.13295 0.85875 0.99523 1.01921 1.22963 0.85021 1.15046 0.45970 0.28359 0.44396 1.13231 0.85940 0.94387 0.92114 1.27830 1.09384 1.08329 0.48112 0.33849 0.28473 1.15978 0.83051 0.85619 0.89597 0.86825 1.13046 0.91277 0.19140 0.46031 0.26699 1.15951 0.83065 0.89953 0.50241 0.99283 1.02736 0.98540 0.29516 -0.03089 0.24565 1.16070 0.82930 0.98169 0.87627 0.86448 0.92075 0.80868 0.18804 0.12161 0.16019 1.17440 0.81409 0.73610 0.58518 0.78524 0.91863 0.87663 -0.02444 0.19044 0.10152 1.17447 0.81388 0.75725 0.58109 0.79537 0.90377 0.87173 -0.06129 -0.09555 0.23559 1.17420 0.81433 0.72461 0.70306 0.88087 0.94550 0.89679 0.14467 0.18765 0.16382 1.17464 0.81384 0.77453 0.42468 0.77167 0.80664 0.86618 0.04259 0.00139 0.03058 1.17440 0.81404 0.75859 0.55311 0.87645 0.97206 0.76076 -0.02817 0.18650 0.18562 1.17439 0.81402 0.75853 0.54893 0.94073 0.89565 0.77633 0.16819 -0.04343 0.20208 1.17451 0.81399 0.76991 0.39407 0.90407 0.91774 0.71939 -0.10129 -0.20214 0.15966 1.17441 0.81404 0.75705 0.56426 0.91447 0.91939 0.77177 0.16265 0.03162 0.21445 1.17441 0.81403 0.75712 0.56436 0.88373 0.95367 0.76707 0.04023 0.20294 0.20383 1.17416 0.81434 0.72345 0.74230 0.88411 0.92779 0.93359 0.15078 0.21037 0.21808 1.17412 0.81443 0.74548 0.45802 0.90867 0.81348 0.93045 0.19503 0.07474 0.15457 0.50953 0.19837 0.48146 0.16376 0.50530 0.26078 0.50275 0.23923 0.50571 0.24636 0.50449 0.19714 0.50584 0.19332 0.50971 0.21859 0.51043 0.22012 0.50758 0.24814 0.50552 0.24551 0.50074 0.23406 0.49640 0.18701 0.46857 0.13484 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 S O O O N N N 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 0.800159 -0.318253 -0.423681 -0.416488 -0.572629 0.092395 0.088288 -0.157790 0.023688 -0.635496 0.293248 -0.253353 -0.235433 0.450078 -0.324117 -0.361391 -0.778969 -0.268984 0.292102 0.354774 0.233916 0.258013 0.247930 0.298367 0.300842 0.271697 0.269457 0.244287 0.248972 0.265200 0.316583 0.396585 1.00000 -7.02459995e-01 1.86904464e-01 -2.43096416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7855 0.4751 -0.6179 1.9482 -44.0908 -103.8383 -102.3564 -12.0535 -14.2475 -4.6648 39.3377 -20.4098 -18.9279 -12.0535 -14.2475 -4.6648 77.7041 -32.7629 -149.6992 33.3064 -6.5331 -43.9898 -35.4356 -5.1819 -80.9899 4.6947 -3969.2439 -1504.6226 -1149.5051 -123.1249 316.6321 -39.3266 113.0204 506.6257 113.4426 -986.2224 -878.5979 -459.5292 40.4406 214.5021 10.9846 0 -1213.9810592 6.167E-9 3.376E-5 29.2466244,-15.1742043,-14.0724201,-8.9614713,-10.5926676,-3.4681649 C01 [X(C11H14N3O3S1)] -0.3834466 0.0813915 -1.2566825 @ -0.000033750 0.000180439 0.000060512 0.000047487 0.000018398 0.000028837 -0.000019763 -0.000136163 -0.000006794 -0.000017105 0.000036534 0.000010318 -0.000036408 0.000006091 0.000059660 0.000001003 -0.000024497 0.000000042 0.000000305 0.000003924 -0.000005363 0.000099894 0.000012751 -0.000026912 0.000057167 -0.000037576 -0.000036611 -0.000030864 -0.000002864 -0.000008825 -0.000096631 -0.000063562 -0.000064692 -0.000026924 0.000000422 -0.000031642 -0.000010013 0.000021043 0.000010541 -0.000020013 0.000008694 0.000008533 0.000006836 -0.000005219 0.000004842 0.000024165 0.000000111 -0.000009848 0.000014386 0.000000094 0.000000224 0.000009831 0.000010020 0.000006874 -0.000011935 0.000004324 0.000001630 0.000013781 -0.000028115 -0.000010127 0.000007752 0.000001408 -0.000003299 0.000006621 -0.000017021 0.000001535 0.000003674 0.000004918 0.000013200 0.000001620 0.000000807 0.000011336 0.000002230 -0.000000843 0.000000470 0.000000527 0.000003130 0.000004328 0.000000194 0.000000784 0.000002681 0.000000338 0.000004754 -0.000005953 -0.000000148 0.000005286 0.000001263 -0.000005802 0.000001146 -0.000000709 -0.000004172 -0.000005019 -0.000000715 0.000015716 -0.000004199 -0.000015335 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,12,13,18,14,8,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.2,16.1/rA:32SOO1ONN2N1CC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s2s4s8;s9;s9;;s12s14;s13s14;s14;s6s11;s8;s5;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000208313 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.20099999999985 1 1 AuxInfo=1/0/N:17,10,15,16,12,13,18,14,8,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.2,16.1/rA:32SOO1ONN2N1CC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s2s4s8;s9;s9;;s12s14;s13s14;s14;s6s11;s8;s5;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15140.inp" -scrdir="/scratch/" chk=000208313-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208313 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000069 0.137225 0.030601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.324584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.9074011897 216 500 216 70 70 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 32 32 32 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 0 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,12,13,18,14,8,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.2,16.1/rA:32SOO1ONN2N1CC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s2s4s8;s9;s9;;s12s14;s13s14;s14;s6s11;s8;s5;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.965445 0.000000 1.620552 3.140905 0.000000 3.462884 2.451412 4.988174 0.000000 1.882032 2.633948 2.952066 2.805515 0.000000 4.975363 3.104966 6.171218 2.664281 4.784664 0.000000 5.948794 4.084822 7.210874 3.354291 5.793665 1.172947 0.000000 2.748502 2.438354 3.696061 2.479792 1.505912 3.784241 4.874257 0.000000 1.858950 3.155865 2.882275 3.992167 3.025101 5.878214 6.627366 4.196941 0.000000 4.149608 3.868778 5.064075 3.013878 2.479899 4.347179 5.307312 1.538712 5.380090 0.000000 2.848728 1.546195 4.129133 1.421515 2.359230 2.429102 3.479678 1.552031 4.001980 2.603150 0.000000 2.793703 4.397760 3.119371 5.376896 4.003220 7.252420 8.013538 5.311088 1.410009 6.462604 5.323815 0.000000 2.818923 3.353534 4.144013 3.524891 3.590524 5.469041 6.011704 4.558126 1.408473 5.591604 3.978337 2.494868 0.000000 4.648506 5.667585 5.442077 5.937082 5.551185 7.907601 8.369847 6.782544 2.790018 7.750272 6.412461 2.472305 2.472655 0.000000 4.101196 5.506858 4.518220 6.191896 5.171445 8.147997 8.777092 6.503022 2.401094 7.560859 6.383224 1.408992 2.846278 1.424250 0.000000 4.118696 4.730118 5.265953 4.706467 4.866105 6.640841 7.032147 5.916270 2.400742 6.846363 5.334444 2.846523 1.409631 1.424455 2.451368 0.000000 6.159737 7.113273 6.901623 7.229931 7.009516 9.174423 9.522917 8.243480 4.301527 9.141400 7.826227 3.852380 3.854780 1.511631 2.549355 2.552284 0.000000 4.022837 2.261002 5.083524 2.388980 3.758033 1.331556 2.504198 2.625588 5.243114 3.396504 1.482239 6.561117 5.137786 7.594326 7.615716 6.453154 8.973359 0.000000 2.960272 2.655107 3.450392 3.412130 2.186796 4.113391 5.272859 1.108125 4.685935 2.183418 2.181823 5.675855 5.251212 7.412023 6.975126 6.641249 8.907939 2.805243 0.000000 2.426745 3.564334 3.010216 3.781181 1.037733 5.751560 6.781796 2.163986 3.476936 2.773231 3.331526 4.147852 4.249483 5.886743 5.328895 5.408670 7.313357 4.663335 2.581257 0.000000 4.455811 4.223074 5.584514 2.740233 2.708884 4.514591 5.319902 2.205461 5.339858 1.102755 2.883544 6.452473 5.335608 7.426338 7.398252 6.466995 8.731980 3.812144 3.115234 3.051001 0.000000 4.913921 4.246349 5.794850 3.358704 3.435301 4.006147 4.916953 2.170549 6.234617 1.103834 2.862572 7.384981 6.360921 8.633059 8.497281 7.641648 10.023995 3.153005 2.524146 3.806995 1.788276 0.000000 4.536258 4.623353 5.177003 4.031752 2.798084 5.396115 6.384577 2.186929 5.813145 1.103155 3.550628 6.724432 6.214096 8.195583 7.859747 7.437345 9.587190 4.361872 2.508561 2.671344 1.790896 1.782141 0.000000 2.915578 4.723230 2.649456 5.974991 4.163888 7.740487 8.597815 5.457880 2.193039 6.635037 5.696547 1.094453 3.481803 3.469397 2.189204 3.940742 4.737096 6.903966 5.639371 4.106372 6.769077 7.565208 6.751852 0.000000 2.964810 2.844553 4.484858 2.616629 3.462603 4.480588 4.959083 4.109845 2.195546 5.082279 3.247845 3.484121 1.094864 3.467076 3.940223 2.185810 4.736185 4.296219 4.877165 4.308280 4.792325 5.722950 5.855382 4.382220 0.000000 4.955630 6.479563 5.097670 7.255170 6.034089 9.205556 9.853166 7.409666 3.397086 8.454496 7.393225 2.161964 3.941440 2.183948 1.095167 3.445283 2.755315 8.630200 7.816517 6.059527 8.317903 9.421412 8.662567 2.508884 5.035274 0.000000 4.981269 5.276924 6.242159 4.890643 5.568829 6.719085 6.933625 6.480880 3.396571 7.298885 5.731494 3.941337 2.162836 2.183720 3.444828 1.094921 2.759492 6.740101 7.283578 6.188621 6.807922 8.019488 7.978562 5.035464 2.503849 4.352400 0.000000 6.663029 7.422905 7.592165 7.203487 7.325047 9.167072 9.404932 8.488520 4.827723 9.270129 7.978848 4.634644 4.093550 2.178578 3.450209 2.694753 1.102120 9.095623 9.250113 7.693543 8.748391 10.115573 9.778450 5.599557 4.799664 3.787630 2.471819 0.000000 6.652251 7.821681 7.245534 7.944782 7.419131 10.025144 10.435783 8.752910 4.823546 9.593457 8.504414 4.126729 4.599252 2.175484 2.746030 3.404626 1.103403 9.732306 9.400223 7.578582 9.180509 10.538359 9.930998 4.854899 5.550215 2.572299 3.717683 1.788971 0.000000 6.608218 7.463336 7.246550 7.811415 7.676084 9.526655 9.833057 8.849746 4.791332 9.859199 8.329579 4.290573 4.376308 2.162813 3.009779 3.127239 1.107455 9.373275 9.442031 8.030508 9.515759 10.700283 10.344188 5.108398 5.223767 3.078375 3.274943 1.779607 1.776130 0.000000 4.366273 2.702077 5.115793 3.412498 4.217764 2.076579 3.162750 2.965153 5.818068 3.763446 2.261502 7.043205 5.910522 8.316449 8.196110 7.263857 9.734841 1.090340 2.718448 5.003610 4.418369 3.385611 4.567853 7.240972 5.165733 9.159874 7.634879 9.940826 10.468893 10.088419 0.000000 3.271899 2.865341 4.815578 0.995965 2.331557 3.651724 4.331068 2.465824 3.597941 2.858109 1.983813 4.906476 3.186133 5.453914 5.677935 4.309624 6.740854 3.238817 3.527879 3.202494 2.376398 3.483839 3.733045 5.516390 2.474139 6.713345 4.565934 6.717354 7.361232 7.429867 4.180067 0.000000 C11H14N3O3S(1+) 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 0 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,12,13,18,14,8,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.2,16.1/rA:32SOO1ONN2N1CC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s2s4s8;s9;s9;;s12s14;s13s14;s14;s6s11;s8;s5;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6271798 0.2192746 0.1873811 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= 49874 LenC2= 8667 LenP2D= 27503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.37D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1213.31392884686 -1213.41962655630 -0.105697709441 -1209.51727870341 3.902347852891 -1213.22610528942 -3.708826586012 -1208.26144743871 4.964657850706 -1213.75175643183 -5.490308993114 -1213.51659730351 0.235159128318 -1213.24668449827 0.269912805243 -1213.95768616361 -0.711001665342 -1213.95539880493 0.002287358673 -1213.92160451828 0.033794286657 -1213.97728214089 -0.055677622612 -1213.98100395870 -0.003721817808 -1213.98104216658 -0.000038207886 -1213.98105510494 -0.000012938352 -1213.98104595407 0.000009150867 -1213.98092761487 0.000118339202 -1213.98104073498 -0.000113120111 -1213.98104992743 -0.000009192449 -1213.98105033393 -0.000000406505 -1213.98105058754 -0.000000253605 -1213.98105061597 -0.000000028434 -1213.98105061730 -0.000000001327 -1213.98105061747 -0.000000000178 -1213.98105061751 -0.000000000036 -1213.98105061750 0.000000000011 -1213.98105062 26 1.209056570650e+03 -5.761321732378e+03 1.872376709921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 2.75D+03 4.70D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 7.45D+02 4.56D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 4.73D+00 2.37D-01. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 3.46D-03 4.30D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 6.00D-07 4.85D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 3.03D-11 6.27D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 5.15D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.114 -37.464 212.930 7.690 6.582 114.140 884.328 -345.328 733.529 -2.947 69.577 236.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2190.400S 2017-11-10T09:13:58.000+01:00 -88.43499 -18.95616 -18.94450 -18.93464 -14.29276 -14.25416 -14.20529 -10.18574 -10.11680 -10.11346 -10.10953 -10.06997 -10.06924 -10.06598 -10.05215 -10.05116 -10.03960 -10.00739 -8.02766 -6.04819 -6.04542 -6.04403 -1.18573 -1.13905 -1.11113 -1.05157 -0.99767 -0.94706 -0.94231 -0.88584 -0.84909 -0.83228 -0.80484 -0.77988 -0.74276 -0.72538 -0.70376 -0.67463 -0.67182 -0.63707 -0.62812 -0.61583 -0.59766 -0.59151 -0.58423 -0.57361 -0.56191 -0.55601 -0.53520 -0.53192 -0.53145 -0.52794 -0.51970 -0.50024 -0.49616 -0.48847 -0.48095 -0.46693 -0.46410 -0.45868 -0.45555 -0.44232 -0.43124 -0.42477 -0.40864 -0.39988 -0.39108 -0.37797 -0.37242 -0.35247 -0.29964 -0.25293 -0.25070 -0.19087 -0.18813 -0.18179 -0.16568 -0.15263 -0.10738 -0.08691 -0.05926 -0.05260 -0.04649 -0.03004 -0.02561 -0.02458 -0.01493 -0.00732 -0.00140 0.01519 0.01863 0.02079 0.02656 0.03553 0.03660 0.04190 0.05704 0.05937 0.06520 0.06680 0.07553 0.08470 0.09180 0.11902 0.12731 0.13024 0.14752 0.15190 0.15753 0.16505 0.17476 0.18308 0.18927 0.19773 0.20205 0.21157 0.21642 0.22051 0.22385 0.22644 0.23431 0.23988 0.25085 0.25718 0.26056 0.26716 0.27359 0.28307 0.29040 0.29627 0.31120 0.32820 0.33421 0.33704 0.35340 0.36348 0.37398 0.38613 0.38780 0.40418 0.41156 0.42613 0.44617 0.47023 0.47537 0.47848 0.48716 0.50054 0.52267 0.55000 0.57226 0.59204 0.60454 0.61164 0.62440 0.63454 0.65879 0.66219 0.68130 0.68899 0.70827 0.72089 0.74802 0.76220 0.77524 0.77999 0.81497 0.84460 0.85220 0.87199 0.87286 0.89423 0.90460 0.91636 0.93906 0.94901 0.96034 0.96900 0.98587 1.00070 1.01464 1.04971 1.06270 1.09450 1.13972 1.15786 1.18716 1.20309 1.22071 1.25773 1.32284 1.36749 1.50250 1.68877 4.90173 4.97532 5.10628 7.27479 22.14283 22.23995 22.37740 22.39879 22.41884 22.44963 22.46865 22.48381 22.52352 22.55403 22.62908 31.07408 31.27155 31.35708 41.26142 41.33848 41.42011 191.52351 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 S O O O N N N 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 0.800169 -0.318295 -0.423712 -0.416479 -0.572634 0.092356 0.088288 -0.157866 0.023824 -0.635411 0.293053 -0.253325 -0.235545 0.450124 -0.324214 -0.361308 -0.778982 -0.268803 0.292124 0.354779 0.233911 0.258005 0.247928 0.298391 0.300867 0.271725 0.269426 0.244287 0.248983 0.265202 0.316565 0.396566 1.00000 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 S O O O N N N C C C C C C C C C C C 0.800169 -0.318295 -0.423712 -0.019913 -0.217855 0.092356 0.088288 0.134258 0.023824 0.104434 0.293053 0.045066 0.065322 0.450124 -0.052489 -0.091882 -0.020510 0.047762 1.00000 -3.95399569e-02 -4.83878635e-01 1.22356225e+00 3.50113791e+02 -3.74642249e+01 2.12930065e+02 7.68985794e+00 6.58158578e+00 1.14140228e+02 -9.3014 -5.0032 -0.0018 -0.0015 -0.0015 4.9560 23.5527 29.1098 44.0598 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1925 29.0405 44.0141 48.1847 64.0930 84.3143 109.7444 128.5551 144.0469 160.7793 184.3484 198.8230 221.5900 234.7354 243.1022 269.8720 279.5320 303.4065 344.0249 366.0712 376.3851 401.6116 413.4942 440.9444 473.9468 474.3570 487.9354 489.3995 517.4079 551.6879 588.3399 597.6629 613.1306 663.3900 685.9463 744.1971 772.9396 792.0010 799.3310 823.5714 833.5758 892.4174 909.6707 967.1531 967.7867 987.0049 988.5289 995.4547 1031.4301 1044.4302 1046.7566 1081.1767 1115.0392 1131.6464 1149.9810 1170.7781 1195.9262 1223.4184 1231.5551 1290.4007 1305.6006 1310.1416 1352.4910 1378.4275 1397.8586 1402.6890 1404.6627 1440.3401 1458.8630 1463.4037 1469.1630 1471.8629 1472.0971 1571.1050 1573.2945 2059.7573 2987.0189 3004.4027 3006.3661 3070.6538 3104.1374 3107.3558 3113.2231 3147.7355 3151.4006 3165.3082 3171.3944 3201.7127 3389.7425 3489.5754 1.2162 3.2660 4.1168 5.3869 5.7105 10.1973 4.4948 7.6128 6.1755 3.2805 4.1068 1.3114 4.6278 4.3332 4.2692 5.7643 4.2447 4.1295 6.1265 3.6114 4.3470 2.8502 5.6905 5.1889 3.9609 4.3035 3.3574 4.2249 1.4788 3.2284 4.9976 2.2015 6.8278 2.9240 3.3029 6.5813 4.6447 2.1903 4.4603 1.3188 1.2485 2.3941 6.3277 2.7668 1.7664 1.4194 1.8757 1.4031 2.4376 2.4682 1.6322 2.4306 2.3176 1.3012 2.3978 2.0454 1.1188 3.2550 1.1805 1.4846 1.2710 1.2430 1.4736 3.7427 3.7002 1.2270 1.1856 2.5606 2.1431 1.1156 1.1405 1.0473 1.0844 6.1398 5.5635 13.3650 1.0407 1.0543 1.0664 1.0931 1.1001 1.1005 1.1010 1.0893 1.0893 1.0975 1.0979 1.0904 1.0771 1.0653 0.0004 0.0016 0.0047 0.0074 0.0138 0.0427 0.0319 0.0741 0.0755 0.0500 0.0822 0.0305 0.1339 0.1407 0.1487 0.2474 0.1954 0.2240 0.4272 0.2851 0.3628 0.2709 0.5732 0.5944 0.5242 0.5705 0.4709 0.5962 0.2333 0.5789 1.0192 0.4633 1.5123 0.7582 0.9156 2.1475 1.6349 0.8095 1.6791 0.5270 0.5111 1.1234 3.0851 1.5248 0.9747 0.8147 1.0799 0.8192 1.5279 1.5863 1.0537 1.6740 1.6977 0.9818 1.8683 1.6519 0.9427 2.8705 1.0550 1.4565 1.2765 1.2570 1.5882 4.1899 4.2599 1.4224 1.3783 3.1298 2.6873 1.4077 1.4504 1.3368 1.3846 8.9292 8.1137 33.4080 5.4710 5.6069 5.6788 6.0726 6.2454 6.2608 6.2874 6.3592 6.3742 6.4788 6.5059 6.5855 7.2917 7.6434 0.3018 1.6367 1.4063 4.2982 0.7613 47.5743 12.5079 9.6567 2.3370 3.5172 1.7725 2.1113 1.6850 11.4927 18.7761 13.2200 8.7161 2.1053 16.3305 1.7586 10.7222 1.3411 17.5712 4.1151 0.7210 59.7618 50.8872 3.8110 85.1456 66.9189 8.6218 82.0905 2.4837 40.9898 1.5146 140.5405 4.8865 28.4266 74.9133 52.4441 5.0633 1.1886 67.2890 8.4420 0.9658 1.6504 9.8571 1.2844 59.5951 30.9307 23.9401 13.4053 39.9512 7.8131 12.5105 58.2699 39.8795 25.9650 23.8322 30.7543 4.3200 0.7905 22.1676 1.6779 15.8834 43.9559 16.1555 75.8335 9.4653 23.5903 44.0253 21.4720 20.9836 12.7133 84.8169 551.1555 0.0800 4.7627 6.3890 11.6158 4.8555 7.3354 8.3430 1.7171 1.7008 2.3227 7.1508 28.2907 53.5454 27.9462 16 8 8 8 7 7 7 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 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.02 -0.01 0.03 0.02 0.02 0.05 0.02 0.03 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.04 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.03 0.02 -0.04 -0.03 0.02 0.02 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.03 0.00 -0.06 -0.01 0.02 0.04 -0.04 0.02 -0.06 -0.11 0.32 -0.43 -0.22 0.17 0.53 0.28 -0.48 -0.02 0.00 0.03 0.01 0.03 -0.02 0.00 -0.01 -0.06 0.00 0.03 -0.03 0.00 0.02 -0.07 0.02 0.08 -0.05 0.02 -0.04 -0.07 -0.01 0.12 0.07 0.04 0.18 0.08 0.06 -0.03 -0.02 -0.03 -0.03 -0.02 0.00 -0.05 -0.02 -0.04 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