Gaussian 09 GINC-KIMIK2121 CBGUSER 000146766 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.12689999999986 0 1 AuxInfo=1/0/N:12,11,13,15,17,18,10,14,19,20,16,9,8,1,4,6,5,7,2,3/E:(5,6)(9,10)(15,17)(16,18)/CRV:8.3,9.3,10.3,11.3,14.1,16.1,18.1,20.1/rA:36O1OO1OOO1O1NNCCCCC3CC3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s1s8;s9s14;s2s3s10;s9;s9;s4s6s17;s5s7s18;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12660.inp" -scrdir="/scratch/" chk=000146766.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146766 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 16 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 17 17 17 18 18 18 14 16 34 16 19 35 20 36 19 20 10 13 14 15 17 18 11 16 21 12 22 23 13 24 25 26 27 15 28 29 19 30 31 20 32 33 1.2321 1.3554 0.9809 1.222 1.3573 0.9809 1.3573 0.9809 1.2246 1.2245 1.4571 1.4607 1.3863 1.4466 1.4681 1.468 1.5243 1.4991 1.0952 1.5268 1.0941 1.0969 1.5212 1.0965 1.0936 1.0937 1.0954 1.5077 1.0956 1.0934 1.5037 1.0955 1.0974 1.5037 1.0941 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 16 19 20 10 10 13 15 15 17 8 8 8 11 11 16 10 10 10 12 12 22 11 11 11 13 13 24 8 8 8 12 12 26 1 1 8 9 9 9 14 14 28 2 2 3 9 9 9 19 19 30 9 9 9 20 20 32 4 4 6 5 5 7 2 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 34 35 36 13 14 14 17 18 18 11 16 21 16 21 21 12 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 8 15 15 14 28 29 28 29 29 3 10 10 19 30 31 30 31 31 20 32 33 32 33 33 6 17 17 7 18 18 111.9307 111.8974 111.89 111.1465 122.4922 125.9428 111.0386 111.0426 109.8332 104.7133 107.1404 109.5984 111.8002 113.2972 109.9735 103.4444 113.7385 109.7547 112.2202 109.2483 108.3168 103.2809 109.9144 112.9128 110.1 112.6042 107.9822 104.8663 110.8173 108.0987 112.9204 110.5622 109.4081 124.1306 120.3472 115.5201 106.2681 113.1 110.5746 105.9124 112.4349 108.5151 124.274 110.6726 125.0533 108.6623 113.7106 111.5671 105.3425 109.8175 107.5288 108.6584 115.3248 110.9301 105.5437 109.2641 106.877 123.2097 112.9512 123.8104 123.2013 112.9461 123.8237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 34 34 35 35 36 36 13 13 13 14 14 14 10 10 10 14 14 14 10 10 13 13 17 17 17 18 18 18 15 15 15 18 18 18 15 15 15 17 17 17 8 8 8 16 16 16 21 21 21 8 8 11 11 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 1 1 1 8 8 8 9 9 30 30 31 31 9 9 32 32 33 33 2 2 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 16 16 19 19 20 20 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 3 10 6 17 7 18 11 16 21 11 16 21 12 26 27 12 26 27 1 15 1 15 14 28 29 14 28 29 19 30 31 19 30 31 20 32 33 20 32 33 12 22 23 12 22 23 12 22 23 2 3 2 3 2 3 13 24 25 13 24 25 13 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 4 6 4 6 4 6 5 7 5 7 5 7 0.0191 179.8924 0.7883 178.9049 0.7942 178.903 -11.2509 107.6172 -133.0911 161.7288 -79.4031 39.8885 -11.2 -133.3413 106.7732 176.1155 53.9743 -65.9113 8.0985 -172.4194 -179.9956 -0.5134 177.4955 61.7122 -60.2165 -59.9932 -175.7765 62.2948 -59.9942 -176.9533 61.2226 176.7968 59.8377 -61.9863 179.9932 61.783 -59.8763 -56.8002 -175.0103 63.3304 28.9341 150.932 -87.553 -86.7372 35.2607 156.7757 148.318 -89.6841 31.8309 150.3477 -29.7802 -95.4715 84.4006 31.2978 -148.8301 -35.5107 81.9456 -157.4164 -158.5192 -41.0629 79.5751 81.3335 -161.2102 -40.5722 28.8757 149.6368 -87.4108 -88.4502 32.3109 155.2633 150.9885 -88.2504 34.702 -30.0094 90.5333 -151.1103 150.4873 -88.97 29.3864 121.7384 -60.158 -116.0678 62.0358 -0.5464 177.5571 121.7405 -60.1644 -114.028 64.0672 0.5809 178.6761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10127 LenP2D= 32322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.29D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00172 0.00185 0.00398 0.00573 0.00690 0.00906 0.01088 0.01190 0.01502 0.01952 0.02156 0.02267 0.02291 0.02650 0.03040 0.03363 0.03871 0.04209 0.04358 0.04712 0.04720 0.05050 0.05196 0.05273 0.05399 0.05613 0.05933 0.06060 0.06231 0.06482 0.06653 0.06879 0.06899 0.06970 0.07012 0.07058 0.08500 0.09429 0.09558 0.10103 0.10389 0.10712 0.13197 0.13628 0.14227 0.14888 0.15594 0.16035 0.16200 0.19620 0.19873 0.20678 0.21705 0.22440 0.23055 0.24308 0.24578 0.24907 0.25315 0.25409 0.26264 0.26350 0.27620 0.28272 0.28859 0.29279 0.29902 0.31548 0.32085 0.32303 0.33292 0.33881 0.33935 0.34036 0.34077 0.34116 0.34230 0.34268 0.34325 0.34361 0.34396 0.34477 0.34742 0.34961 0.35365 0.37198 0.39749 0.42008 0.42462 0.47625 0.50198 0.51065 0.51245 0.51289 0.52645 0.53115 0.54010 0.87129 0.87991 0.93261 0.93815 RFO step: Lambda=-1.24727895D-07. 1 2 3 0.00144400 0.00000130 0.00000000 0.00000074 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.41279 2.63987 1.88104 2.36119 2.64913 1.88109 2.64622 1.88090 2.35919 2.36139 2.78922 2.82171 2.60153 2.80915 2.77418 2.78179 2.94687 2.90101 2.08384 2.93072 2.08237 2.08815 2.91831 2.08747 2.08346 2.07979 2.09342 2.90215 2.08768 2.10463 2.87951 2.08739 2.11422 2.87661 2.09124 2.11047 1.91049 1.90874 1.90657 1.96785 2.07705 2.23615 1.98328 1.98089 1.98490 1.80738 1.92491 1.94811 1.95026 1.96677 1.86769 1.80558 1.95833 1.89665 1.98628 1.92925 1.88593 1.80679 1.92672 1.96536 1.91797 1.95600 1.89034 1.79513 1.91963 1.91944 1.99336 1.94325 1.89123 2.11582 2.11306 2.05410 1.95501 1.87973 1.96774 1.91539 1.84776 1.89755 2.13785 1.92232 2.22221 1.97921 1.90536 1.98740 1.84787 1.87252 1.86296 1.96900 1.90912 1.99154 1.84724 1.88455 1.85346 2.13274 1.90919 2.24126 2.13399 1.91307 2.23613 0.04177 -3.14015 -0.02329 3.11654 -0.05446 3.08533 -0.13784 1.95122 -2.25821 3.06823 -1.12589 0.94786 -0.26707 -2.39715 1.80449 2.80283 0.67274 -1.40880 -0.09296 3.02753 3.12424 -0.03845 3.01490 0.90715 -1.18622 -0.96441 -3.07216 1.11765 -1.18940 3.03823 0.95847 2.79185 0.73631 -1.34346 2.82220 0.77126 -1.30175 -1.15789 3.07436 1.00134 0.48521 2.63346 -1.56537 -1.58642 0.56183 2.64618 2.59300 -1.54193 0.54242 2.84065 -0.34372 -1.44220 1.65661 0.71846 -2.46591 -0.65341 1.39847 -2.76960 -2.78307 -0.73119 1.38392 1.37422 -2.85709 -0.74198 0.56107 2.64051 -1.49375 -1.49691 0.58253 2.73145 2.68356 -1.52018 0.62874 2.03338 -2.16285 -0.11793 -1.08715 0.99981 3.04472 3.12739 -0.01611 -1.06712 2.07257 0.91750 -2.22599 3.04904 -0.09449 -1.14709 1.99256 0.83180 -2.31173 0.00002 0.00000 0.00001 0.00005 -0.00009 -0.00001 -0.00002 0.00001 0.00001 0.00008 -0.00004 0.00003 0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 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0.00007 -0.00002 0.00003 0.00023 -0.00004 -0.00012 -0.00011 0.00016 0.00003 -0.00019 -0.00002 0.00003 0.00000 -0.00025 0.00032 0.00022 0.00030 -0.00010 -0.00011 -0.00172 -0.00155 -0.00196 -0.00091 -0.00074 -0.00115 0.00169 0.00158 0.00192 0.00080 0.00068 0.00103 -0.00010 0.00063 0.00085 0.00158 0.00095 0.00115 0.00100 0.00124 0.00143 0.00129 0.00012 -0.00004 -0.00011 -0.00022 -0.00038 -0.00045 0.00017 0.00021 0.00017 0.00029 0.00033 0.00029 0.00104 0.00121 0.00125 0.00097 0.00115 0.00118 0.00100 0.00117 0.00121 0.00197 0.00256 0.00205 0.00265 0.00231 0.00290 -0.00004 0.00006 0.00000 -0.00014 -0.00005 -0.00010 -0.00022 -0.00013 -0.00019 -0.00094 -0.00079 -0.00114 -0.00103 -0.00087 -0.00122 -0.00097 -0.00081 -0.00116 -0.00040 -0.00065 -0.00058 -0.00113 -0.00138 -0.00131 0.00074 0.00084 0.00090 0.00100 0.00100 0.00109 0.00017 0.00015 0.00017 0.00015 -0.00003 -0.00004 2.41274 2.63994 1.88107 2.36119 2.64875 1.88106 2.64617 1.88091 2.35926 2.36149 2.78912 2.82183 2.60156 2.80905 2.77433 2.78175 2.94665 2.90107 2.08385 2.93070 2.08236 2.08816 2.91838 2.08745 2.08346 2.07988 2.09342 2.90223 2.08771 2.10467 2.87966 2.08733 2.11418 2.87673 2.09132 2.11046 1.91050 1.90899 1.90655 1.96780 2.07715 2.23605 1.98310 1.98115 1.98506 1.80737 1.92490 1.94797 1.95042 1.96704 1.86744 1.80553 1.95838 1.89656 1.98643 1.92913 1.88598 1.80683 1.92675 1.96534 1.91802 1.95596 1.89029 1.79529 1.91968 1.91948 1.99335 1.94336 1.89091 2.11583 2.11313 2.05405 1.95514 1.87952 1.96788 1.91528 1.84764 1.89772 2.13784 1.92222 2.22234 1.97917 1.90546 1.98726 1.84797 1.87246 1.86302 1.96898 1.90915 1.99177 1.84720 1.88443 1.85336 2.13290 1.90922 2.24107 2.13396 1.91309 2.23613 0.04153 -3.13983 -0.02307 3.11684 -0.05456 3.08521 -0.13957 1.94967 -2.26018 3.06732 -1.12662 0.94671 -0.26538 -2.39557 1.80641 2.80363 0.67343 -1.40777 -0.09306 3.02817 3.12509 -0.03687 3.01585 0.90830 -1.18523 -0.96317 -3.07072 1.11894 -1.18928 3.03819 0.95836 2.79164 0.73593 -1.34390 2.82237 0.77147 -1.30158 -1.15760 3.07468 1.00163 0.48625 2.63467 -1.56412 -1.58545 0.56297 2.64737 2.59400 -1.54076 0.54363 2.84262 -0.34116 -1.44015 1.65926 0.72077 -2.46301 -0.65344 1.39853 -2.76960 -2.78321 -0.73124 1.38382 1.37399 -2.85722 -0.74216 0.56012 2.63973 -1.49489 -1.49794 0.58166 2.73023 2.68259 -1.52099 0.62758 2.03298 -2.16350 -0.11851 -1.08828 0.99842 3.04342 3.12813 -0.01527 -1.06622 2.07357 0.91850 -2.22490 3.04921 -0.09435 -1.14692 1.99272 0.83178 -2.31178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000017 0.005917 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.195897e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 17 17 17 18 18 18 14 16 34 16 19 35 20 36 19 20 10 13 14 15 17 18 11 16 21 12 22 23 13 24 25 26 27 15 28 29 19 30 31 20 32 33 1.2768 1.397 0.9954 1.2495 1.4019 0.9954 1.4003 0.9953 1.2484 1.2496 1.476 1.4932 1.3767 1.4865 1.468 1.4721 1.5594 1.5352 1.1027 1.5509 1.1019 1.105 1.5443 1.1046 1.1025 1.1006 1.1078 1.5358 1.1048 1.1137 1.5238 1.1046 1.1188 1.5222 1.1066 1.1168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 16 19 20 10 10 13 15 15 17 8 8 8 11 11 16 10 10 10 12 12 22 11 11 11 13 13 24 8 8 8 12 12 26 1 1 8 9 9 9 14 14 28 2 2 3 9 9 9 19 19 30 9 9 9 20 20 32 4 4 6 5 5 7 2 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 34 35 36 13 14 14 17 18 18 11 16 21 16 21 21 12 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 8 15 15 14 28 29 28 29 29 3 10 10 19 30 31 30 31 31 20 32 33 32 33 33 6 17 17 7 18 18 109.4628 109.3626 109.2385 112.7495 119.0063 128.122 113.6338 113.4968 113.7266 103.555 110.2891 111.6185 111.7419 112.6877 107.0107 103.4523 112.204 108.6699 113.8052 110.5381 108.0557 103.5214 110.3928 112.6071 109.8916 112.0705 108.3086 102.8534 109.9869 109.9759 114.2109 111.3401 108.3598 121.2277 121.0695 117.6915 112.0137 107.7007 112.7433 109.7435 105.8686 108.7217 122.4895 110.1407 127.3234 113.4004 109.169 113.8696 105.8752 107.2876 106.7395 112.8153 109.3844 114.107 105.8388 107.9767 106.1957 122.1969 109.3882 128.4148 122.2684 109.6106 128.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 34 34 35 35 36 36 13 13 13 14 14 14 10 10 10 14 14 14 10 10 13 13 17 17 17 18 18 18 15 15 15 18 18 18 15 15 15 17 17 17 8 8 8 16 16 16 21 21 21 8 8 11 11 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 1 1 1 8 8 8 9 9 30 30 31 31 9 9 32 32 33 2 2 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 16 16 19 19 20 20 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 3 10 6 17 7 18 11 16 21 11 16 21 12 26 27 12 26 27 1 15 1 15 14 28 29 14 28 29 19 30 31 19 30 31 20 32 33 20 32 33 12 22 23 12 22 23 12 22 23 2 3 2 3 2 3 13 24 25 13 24 25 13 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 4 6 4 6 4 6 5 7 5 7 5 2.3935 -179.9172 -1.3344 178.5646 -3.1204 176.7762 -7.8978 111.7968 -129.3862 175.7968 -64.5086 54.3085 -15.3017 -137.3466 103.3895 160.5903 38.5454 -80.7184 -5.3264 173.4649 179.0057 -2.203 172.7408 51.9758 -67.9657 -55.2566 -176.0216 64.0369 -68.1477 174.078 54.9164 159.9614 42.1872 -76.9745 161.7004 44.1902 -74.5848 -66.3422 176.1476 57.3725 27.8006 150.8861 -89.6891 -90.8951 32.1904 151.6152 148.5682 -88.3463 31.0785 162.7571 -19.6939 -82.6321 94.9169 41.1648 -141.2862 -37.4374 80.1264 -158.6864 -159.458 -41.8942 79.293 78.7368 -163.6994 -42.5123 32.1467 151.2902 -85.5858 -85.7668 33.3767 156.5008 153.7565 -87.1 36.0241 116.5042 -123.9219 -6.7569 -62.2891 57.2848 174.4498 179.1862 -0.9229 -61.1416 118.7493 52.5691 -127.54 174.697 -5.4141 -65.7233 114.1655 47.6587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 272.12689999999986 AuxInfo=1/0/N:12,11,13,15,17,18,10,14,19,20,16,9,8,1,4,6,5,7,2,3/E:(5,6)(9,10)(15,17)(16,18)/CRV:8.3,9.3,10.3,11.3,14.1,16.1,18.1,20.1/rA:36O1OO1OOO1O1NNCCCCC3CC3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s1s8;s9s14;s2s3s10;s9;s9;s4s6s17;s5s7s18;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.852442 0.000000 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0.73355 0.64214 0.92445 0.83559 0.93381 0.13922 0.06096 0.15491 1.17457 0.81382 0.81008 0.21978 0.72846 0.87649 0.86186 0.18858 0.11972 0.07573 1.17457 0.81382 0.80996 0.22390 0.85300 0.78111 0.83289 0.14980 0.17527 0.07062 0.51288 0.17683 0.51573 0.22859 0.51693 0.24323 0.51545 0.23082 0.51696 0.24375 0.52029 0.22597 0.52114 0.25537 0.51369 0.21017 0.52270 0.25184 0.51380 0.22462 0.51561 0.26855 0.50947 0.21225 0.51625 0.27993 0.47765 0.14128 0.47751 0.13975 0.47763 0.14067 -2.5964 0.8437 7.1782 7.6798 -94.7829 -108.1521 -123.4182 3.4806 9.2169 -1.8073 14.0015 0.6323 -14.6338 3.4806 9.2169 -1.8073 -2.9134 34.3250 -22.7263 59.6444 -35.6984 15.6569 -68.0522 -6.3829 12.9485 -21.5899 -5091.8282 -1313.6342 -915.4141 -116.4976 281.8459 70.2686 -52.1888 107.2173 28.4503 -1121.0978 -1089.1831 -508.3819 -22.7158 20.0070 12.0506 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 0 0 272.12689999999986 AuxInfo=1/0/N:12,11,13,15,17,18,10,14,19,20,16,9,8,1,4,6,5,7,2,3/E:(5,6)(9,10)(15,17)(16,18)/CRV:8.3,9.3,10.3,11.3,14.1,16.1,18.1,20.1/rA:36O1OO1OOO1O1NNCCCCC3CC3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s1s8;s9s14;s2s3s10;s9;s9;s4s6s17;s5s7s18;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.848594 0.000000 3.254217 2.321179 0.000000 6.777361 9.509719 7.703642 0.000000 5.428895 6.254833 3.978331 6.357957 0.000000 5.413603 7.805349 6.313690 2.321386 6.207644 0.000000 5.677991 6.714559 4.461860 4.749305 2.321806 4.471835 0.000000 2.312567 3.673637 2.859913 6.093762 5.349976 4.212554 4.770691 0.000000 3.466030 5.982216 4.113340 3.707126 3.703331 2.906115 2.890798 3.048033 0.000000 2.763714 2.405211 2.498779 7.548412 5.959274 5.623768 5.677150 1.475994 4.379317 0.000000 4.258994 3.171566 3.401643 7.911937 6.694722 5.806735 6.011899 2.385219 5.167602 1.559416 0.000000 4.628826 4.246164 3.589482 6.768905 6.005799 4.715419 4.876928 2.374957 4.388649 2.441763 1.550868 0.000000 3.728353 4.698693 3.700356 5.484906 5.597243 3.395774 4.397629 1.493185 3.140926 2.472386 2.431052 1.544305 0.000000 1.276794 4.184346 3.177716 5.743464 5.057663 4.214130 4.814981 1.376668 2.505944 2.458533 3.699147 3.705868 2.581249 0.000000 2.452065 5.636720 4.241485 4.327163 4.853847 3.151219 4.321141 2.493741 1.486539 3.857127 4.855326 4.435452 3.018226 1.535750 0.000000 3.001145 1.396961 1.249485 8.133862 5.174248 6.475248 5.413338 2.471167 4.622672 1.535151 2.561644 3.251151 3.482531 3.031664 4.391635 0.000000 4.763669 7.446560 5.526032 2.388586 4.268525 2.498897 3.126438 4.372446 1.468030 5.769245 6.425105 5.466355 4.176276 3.828987 2.472777 6.079779 0.000000 3.521547 5.567331 3.449954 4.830356 2.389341 4.322352 2.495437 3.536465 1.472060 4.541237 5.477541 4.843090 3.926545 2.945591 2.474204 4.279704 2.461941 0.000000 5.513836 8.137149 6.404031 1.401861 5.582344 1.248431 3.977848 4.694831 2.500764 6.147360 6.533908 5.445270 4.114167 4.413864 3.084943 6.766908 1.523773 3.797076 0.000000 4.859719 6.100382 3.795466 5.122632 1.400317 4.823545 1.249592 4.424313 2.494392 5.279257 5.918390 5.047356 4.457956 4.206371 3.809022 4.835575 3.049610 1.522239 4.254856 0.000000 2.674344 2.493911 3.251808 8.159833 6.790416 6.221159 6.651166 2.143330 5.043498 1.102722 2.230314 3.380886 3.284615 2.749892 4.234494 2.136158 6.415488 5.246533 6.771815 6.159538 0.000000 4.973858 2.882440 3.508646 8.850853 7.001213 6.797921 6.485207 3.323904 5.997610 2.223698 1.101943 2.235855 3.414697 4.570346 5.793184 2.662023 7.289481 6.107930 7.481093 6.390635 2.789567 0.000000 4.660141 3.882089 4.404796 8.209124 7.673006 5.983241 6.873739 2.870881 5.752594 2.180832 1.105004 2.197424 2.829579 4.121159 5.236918 3.451834 6.930892 6.256784 6.853495 6.814455 2.403139 1.786089 0.000000 4.893395 4.157773 3.126955 6.891622 5.267194 5.072521 4.221703 2.836889 4.344690 2.849051 2.195300 1.104643 2.183106 4.024151 4.696361 3.120907 5.431093 4.513575 5.608164 4.433790 3.913904 2.490280 3.098055 0.000000 5.626242 5.184197 4.657288 6.996662 6.841296 4.884339 5.449629 3.328496 5.135393 3.417011 2.221558 1.102522 2.209061 4.645541 5.221928 4.302107 6.030766 5.729812 5.759458 5.819360 4.237050 2.743155 2.476836 1.789121 0.000000 4.043307 5.337499 3.880346 4.595930 4.897950 2.710063 3.441190 2.136423 2.395260 3.308726 3.390817 2.233871 1.100580 2.807983 2.743337 4.005906 3.269567 3.268181 3.248269 3.638906 4.182229 4.266363 3.901812 2.443181 2.784858 0.000000 4.184418 5.460230 4.721797 5.397469 6.568288 3.123013 5.230959 2.141724 3.684033 3.091672 2.904335 2.203901 1.107788 3.049551 3.302739 4.352934 4.492549 4.723568 4.091078 5.357199 3.641671 3.962764 2.879385 3.083360 2.445599 1.790678 0.000000 3.184399 6.266397 5.045430 3.898168 5.746930 2.427314 4.842338 2.773609 2.104497 4.202623 4.963870 4.453068 2.918612 2.173770 1.104751 5.039100 2.642969 3.401446 2.662432 4.570851 4.525358 5.997309 5.149263 4.907703 5.053494 2.701899 2.828340 0.000000 2.502556 6.120101 4.807287 4.661194 5.144255 3.916347 4.978368 3.373962 2.174921 4.587753 5.757368 5.485437 4.098405 2.129379 1.113720 4.984867 2.847002 2.816642 3.631726 4.287154 4.785854 6.663501 6.110582 5.723674 6.305198 3.851350 4.331644 1.802965 0.000000 5.526736 7.839825 5.740279 2.602178 3.762943 3.139104 2.447291 5.024077 2.107169 6.333138 6.892076 5.805903 4.710868 4.611857 3.414468 6.464283 1.104597 2.586932 2.112546 2.596682 7.091051 7.659802 7.503917 5.578762 6.332483 3.686675 5.156111 3.681402 3.801695 0.000000 4.961576 8.024283 6.162122 2.561742 4.719476 3.209148 3.996230 5.039243 2.176249 6.429621 7.247776 6.420927 5.058885 4.231721 2.762876 6.708345 1.118798 2.925219 2.141685 3.708460 6.949001 8.133585 7.711939 6.427370 7.030707 4.253907 5.301920 2.967987 2.687207 1.784301 0.000000 2.821251 4.497278 2.426975 5.756844 2.642399 4.898041 3.113563 2.974129 2.114941 3.713240 4.783162 4.409490 3.677206 2.453934 2.611937 3.258402 3.405973 1.106637 4.597803 2.112203 4.391324 5.327011 5.615961 4.073329 5.410391 3.298469 4.575980 3.624265 2.990247 3.641012 3.871946 0.000000 3.815800 6.185208 4.157904 5.099715 2.538102 4.981187 3.235027 4.389244 2.181102 5.356792 6.439795 5.913454 4.936194 3.526643 2.917845 5.002896 2.777214 1.116814 4.264253 2.147990 5.928517 7.062211 7.190826 5.604146 6.819598 4.309112 5.659316 3.894355 2.824855 2.885758 2.813025 1.778020 0.000000 4.371905 0.995403 2.402912 9.983086 6.065429 8.422008 6.819849 4.410855 6.367912 3.280012 4.023735 4.943511 5.420048 4.790416 6.164060 1.966970 7.819661 5.731075 8.643332 6.134933 3.442680 3.628666 4.814294 4.663904 5.892949 5.930381 6.269129 6.902290 6.578675 8.114581 8.370334 4.641198 6.262124 0.000000 7.381688 10.043674 8.340566 0.995427 7.225078 2.400073 5.459727 6.518168 4.455571 7.959524 8.179536 7.001212 5.757466 6.294682 4.943509 8.679284 3.264091 5.674567 1.970127 5.944116 8.551536 9.140056 8.372867 7.216888 7.084545 4.941126 5.505299 4.331906 5.345995 3.504031 3.494789 6.541124 6.023616 10.578853 0.000000 6.325499 6.786433 4.531834 6.780807 0.995328 6.704048 2.398882 6.029085 4.447648 6.574196 7.139364 6.352772 6.111167 5.890321 5.692938 5.750331 4.887096 3.262523 6.090706 1.967249 7.473406 7.355727 8.152279 5.501537 7.099421 5.372730 7.100449 6.517827 6.060762 4.215975 5.413602 3.524261 3.486224 6.542018 7.608450 0.000000 0.4662777 0.2353164 0.1977222 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10399 LenP2D= 33533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.34D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1063.01231340780 -1063.14370645791 -0.131393050114 -1063.26787198094 -0.124165523031 -1062.40139674310 0.866475237844 -1063.47455021580 -1.073153472702 -1063.51470930231 -0.040159086511 -1063.53884045865 -0.024131156341 -1063.53960506992 -0.000764611264 -1063.53971713790 -0.000112067981 -1063.53972784571 -0.000010707809 -1063.53977502173 -0.000047176020 -1063.53977484275 0.000000178978 -1063.53977532003 -0.000000477278 -1063.53977549085 -0.000000170827 -1063.53977552189 -0.000000031033 -1063.53977552298 -0.000000001096 -1063.53977552325 -0.000000000262 -1063.53977552324 0.000000000002 -1063.53977552 18 1.060407011666e+03 -5.817471827522e+03 2.031521597716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02150087e+00 3.31934710e-01 2.82413333e+00 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 8 8 8 8 8 8 8 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 1 1 -0.010589076 -0.031083732 -0.037242908 -0.012623639 -0.025009279 -0.006843936 -0.002834096 0.041708378 -0.012793868 -0.000958351 0.014138223 0.031292103 0.007395709 -0.002000436 0.034066068 0.000241290 0.009087518 -0.036725707 0.014886273 -0.009086760 -0.033653725 0.009912799 -0.006105283 0.002766382 0.015342002 -0.005036120 -0.006974006 0.011495158 -0.008331898 -0.007667664 -0.006883809 -0.004220100 0.010524247 -0.006886640 0.009207690 0.000587419 0.009950603 0.006325555 0.006703554 -0.021627944 0.022917799 0.027500285 -0.003534005 -0.002124131 -0.003668789 0.003758339 -0.018206143 0.006194492 -0.002526894 0.005884652 0.003281740 0.008316459 -0.002437407 0.007507257 0.004537360 -0.017377185 0.002023773 -0.019050005 0.003919348 -0.002538648 -0.002227116 -0.005130096 -0.003475714 -0.004366113 -0.002783059 -0.002267280 0.000397800 -0.005938882 0.001766572 -0.001902977 0.004029579 -0.002247750 -0.000525884 0.000665463 0.005604033 0.001293452 0.006555288 0.001533404 0.004681880 0.001593246 0.010686604 0.006011764 0.006738157 -0.002684025 -0.004139095 0.005283987 0.015206690 0.000719583 -0.008564946 -0.003832765 0.002185576 0.003145221 0.012474767 -0.006884996 0.004941384 -0.008452223 0.000663721 -0.000642007 0.013823399 -0.004761926 0.004878332 -0.009963798 0.001429800 0.009902437 -0.007433691 0.009102999 -0.006844794 -0.005076292 0.041708378 0.012364680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.58965938085 -1063.58967564572 -0.000016264871 -1063.58967406645 0.000001579274 -1063.58967589186 -0.000001825407 -1063.58967593579 -0.000000043930 -1063.58967594138 -0.000000005588 -1063.58967594230 -0.000000000924 -1063.58967594253 -0.000000000234 -1063.58967594252 0.000000000010 -1063.58967594 9 1.058908526792e+03 -5.893682499309e+03 2.070895125804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821695 -18.817216 -18.813755 -18.780972 -18.773892 -18.772828 -18.728591 -14.032297 -14.016606 -10.051001 -10.043030 -10.042985 -9.994416 -9.960446 -9.953035 -9.944004 -9.934348 -9.925173 -9.917599 -9.905811 -1.029440 -1.023968 -1.021528 -0.949980 -0.947491 -0.941724 -0.940163 -0.866321 -0.862423 -0.734044 -0.707117 -0.698290 -0.685466 -0.627254 -0.605940 -0.573240 -0.570078 -0.545907 -0.527829 -0.493843 -0.476013 -0.474429 -0.464221 -0.454003 -0.436696 -0.429419 -0.426953 -0.414920 -0.412916 -0.406489 -0.403895 -0.397160 -0.393149 -0.391776 -0.378915 -0.368260 -0.364896 -0.350999 -0.348054 -0.343115 -0.341473 -0.335410 -0.329320 -0.318919 -0.316191 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13252 0.85918 0.97058 0.86922 1.28382 1.02759 1.06321 0.43462 0.25105 0.38054 1.13237 0.85936 0.95463 0.88957 1.16344 1.07882 1.20340 0.39753 0.29932 0.43242 1.13253 0.85915 0.97498 0.85684 1.09550 1.20698 1.07630 0.29055 0.42543 0.32168 1.13237 0.85937 0.95428 0.89062 1.13980 1.05354 1.25113 0.37175 0.26522 0.49436 1.13237 0.85936 0.95489 0.89038 1.25802 1.15736 1.02839 0.50303 0.38648 0.23794 1.13253 0.85916 0.97613 0.85978 1.11595 1.22610 1.03473 0.27645 0.38011 0.37227 1.13254 0.85915 0.97756 0.85432 1.02832 1.09370 1.25230 0.38048 0.26063 0.39705 1.15923 0.83098 0.82375 0.69954 0.97428 0.97833 1.12091 0.10891 0.11597 0.33921 1.15931 0.83100 0.82201 0.74849 1.02096 1.02834 0.98115 0.20462 0.19155 0.15103 1.17433 0.81407 0.73569 0.59575 0.81634 0.87676 0.91502 0.03101 0.03003 0.14354 1.17430 0.81419 0.72444 0.65771 0.89831 0.84640 0.91350 0.14400 0.10875 0.19506 1.17428 0.81424 0.72389 0.63863 0.84933 0.91291 0.90392 0.08167 0.22441 0.14583 1.17433 0.81423 0.73598 0.64052 0.96818 0.76843 0.89663 0.15262 0.04589 0.15611 1.17451 0.81401 0.78742 0.27928 0.88275 0.83977 0.76883 0.07222 0.06416 0.16791 1.17429 0.81409 0.72743 0.70006 0.86198 0.96656 0.82594 0.11761 0.17274 0.08933 1.17472 0.81387 0.81573 0.23135 0.78343 0.81888 0.80673 0.07257 0.12950 0.15080 1.17425 0.81417 0.73171 0.65654 0.85440 0.84667 0.96719 0.10327 0.07826 0.19787 1.17423 0.81414 0.72872 0.68132 0.98183 0.86146 0.82861 0.22162 0.09329 0.05299 1.17472 0.81392 0.81516 0.22860 0.79750 0.89237 0.72130 0.05729 0.12635 0.17924 1.17471 0.81392 0.81311 0.23414 0.70751 0.80804 0.89695 0.18129 0.06664 0.12224 0.50901 0.18507 0.51275 0.24115 0.51331 0.25149 0.51260 0.24684 0.51316 0.25350 0.50522 0.18787 0.51399 0.25899 0.50928 0.24095 0.50833 0.25850 0.50412 0.20578 0.50384 0.26116 0.49977 0.16288 0.50437 0.25976 0.47220 0.14775 0.47207 0.14518 0.47278 0.14642 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 35 36 O O O O O O O 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 H H -0.272335 -0.410873 -0.239948 -0.412439 -0.408231 -0.233219 -0.236055 -0.151108 -0.138461 -0.132542 -0.476647 -0.469119 -0.352912 0.149152 -0.450021 0.202415 -0.424334 -0.438209 0.193533 0.181435 0.305927 0.246097 0.235195 0.240564 0.233344 0.306904 0.227026 0.249762 0.233177 0.290104 0.234995 0.337353 0.235872 0.380055 0.382742 0.380798 0.00000 -1.53193354e-02 7.43127727e-01 -4.35021047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0389 1.8888 -1.1057 2.1890 -100.7354 -115.5967 -114.9788 1.0798 7.1050 14.5356 9.7016 -5.1597 -4.5418 1.0798 7.1050 14.5356 22.2058 53.2647 -173.5812 22.6972 14.9399 -49.9690 36.8430 11.6178 -60.7169 1.0647 -3922.5491 -1706.2745 -1337.6154 -514.1066 32.6454 -229.1273 -93.4424 -36.7556 -106.5873 -767.5117 -803.4313 -574.2200 47.5375 150.0690 -196.3641 0 -1063.5896759 4.991E-9 3.488E-5 7.2128774,-3.836123,-3.3767543,0.8028366,5.2824138,10.80687 C01 [X(C11H16N2O7)] -0.0153193 0.7431277 -0.435021 @ -0.000024934 -0.000005007 0.000028013 0.000005083 0.000004981 0.000004604 0.000052461 -0.000029482 -0.000017893 -0.000101248 -0.000025029 0.000004209 0.000007232 0.000017166 0.000019494 -0.000021942 -0.000011087 0.000008311 0.000008704 0.000076505 -0.000022531 -0.000051744 -0.000025158 0.000092482 -0.000023207 -0.000012731 -0.000019613 0.000013384 0.000066134 -0.000012001 0.000017601 -0.000032110 -0.000021609 0.000009273 0.000003160 -0.000008008 -0.000068373 -0.000022675 -0.000053170 0.000053577 -0.000055640 -0.000124632 0.000010824 0.000000622 0.000095747 -0.000044987 0.000023073 -0.000001744 0.000009412 0.000040584 0.000018969 0.000006786 0.000031540 0.000095610 0.000117393 0.000060200 0.000015946 0.000015986 -0.000090388 -0.000003541 0.000009688 -0.000021315 -0.000009122 -0.000005465 -0.000004442 -0.000000318 0.000007867 0.000004736 -0.000003147 0.000000303 0.000008043 0.000000819 -0.000006966 -0.000004730 -0.000006231 0.000018163 0.000008607 0.000000928 0.000017559 0.000014675 0.000009254 -0.000024563 0.000024712 -0.000039185 -0.000011888 -0.000003113 0.000000390 0.000014315 -0.000003632 0.000008014 -0.000001513 -0.000000712 -0.000005374 -0.000030164 -0.000015121 -0.000022617 -0.000001037 -0.000008557 -0.000015233 0.000007616 -0.000009295 -0.000017018 0.000010520 -0.000009001 0.000006597 0.000004282 0.000004487 -0.000006400 272.12689999999986 AuxInfo=1/0/N:12,11,13,15,17,18,10,14,19,20,16,9,8,1,4,6,5,7,2,3/E:(5,6)(9,10)(15,17)(16,18)/CRV:8.3,9.3,10.3,11.3,14.1,16.1,18.1,20.1/rA:36O1OO1OOO1O1NNCCCCC3CC3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s1s8;s9s14;s2s3s10;s9;s9;s4s6s17;s5s7s18;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000146766 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H16N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.12689999999986 0 1 AuxInfo=1/0/N:12,11,13,15,17,18,10,14,19,20,16,9,8,1,4,6,5,7,2,3/E:(5,6)(9,10)(15,17)(16,18)/CRV:8.3,9.3,10.3,11.3,14.1,16.1,18.1,20.1/rA:36O1OO1OOO1O1NNCCCCC3CC3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s1s8;s9s14;s2s3s10;s9;s9;s4s6s17;s5s7s18;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14597.inp" -scrdir="/scratch/" chk=000146766-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 000146766 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 16 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 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| 0.000212 0.000063 0.044212 0.012007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.314152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.2891001205 232 544 232 76 76 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 36 36 36 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 0 0 272.12689999999986 AuxInfo=1/0/N:12,11,13,15,17,18,10,14,19,20,16,9,8,1,4,6,5,7,2,3/E:(5,6)(9,10)(15,17)(16,18)/CRV:8.3,9.3,10.3,11.3,14.1,16.1,18.1,20.1/rA:36O1OO1OOO1O1NNCCCCC3CC3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s1s8;s9s14;s2s3s10;s9;s9;s4s6s17;s5s7s18;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.848595 0.000000 3.254217 2.321179 0.000000 6.777361 9.509720 7.703643 0.000000 5.428896 6.254834 3.978331 6.357957 0.000000 5.413602 7.805349 6.313690 2.321387 6.207644 0.000000 5.677990 6.714560 4.461860 4.749305 2.321806 4.471835 0.000000 2.312567 3.673637 2.859913 6.093762 5.349976 4.212553 4.770690 0.000000 3.466030 5.982217 4.113340 3.707126 3.703331 2.906114 2.890797 3.048033 0.000000 2.763714 2.405211 2.498780 7.548412 5.959274 5.623768 5.677150 1.475994 4.379316 0.000000 4.258994 3.171567 3.401644 7.911937 6.694723 5.806734 6.011899 2.385219 5.167601 1.559416 0.000000 4.628826 4.246164 3.589482 6.768905 6.005799 4.715418 4.876928 2.374958 4.388649 2.441763 1.550868 0.000000 3.728353 4.698694 3.700356 5.484906 5.597243 3.395774 4.397629 1.493186 3.140925 2.472386 2.431052 1.544306 0.000000 1.276793 4.184347 3.177717 5.743465 5.057664 4.214130 4.814981 1.376668 2.505945 2.458533 3.699147 3.705869 2.581249 0.000000 2.452064 5.636720 4.241485 4.327164 4.853847 3.151219 4.321141 2.493740 1.486540 3.857126 4.855326 4.435452 3.018225 1.535751 0.000000 3.001146 1.396962 1.249486 8.133863 5.174249 6.475249 5.413338 2.471167 4.622673 1.535151 2.561644 3.251151 3.482531 3.031664 4.391635 0.000000 4.763669 7.446561 5.526033 2.388586 4.268525 2.498897 3.126438 4.372446 1.468031 5.769245 6.425105 5.466356 4.176276 3.828988 2.472777 6.079780 0.000000 3.521547 5.567332 3.449954 4.830356 2.389341 4.322353 2.495437 3.536465 1.472060 4.541237 5.477541 4.843090 3.926545 2.945592 2.474204 4.279704 2.461941 0.000000 5.513836 8.137150 6.404031 1.401861 5.582344 1.248431 3.977848 4.694831 2.500764 6.147359 6.533907 5.445270 4.114166 4.413865 3.084943 6.766908 1.523774 3.797076 0.000000 4.859718 6.100383 3.795466 5.122632 1.400317 4.823545 1.249592 4.424313 2.494391 5.279256 5.918390 5.047356 4.457956 4.206372 3.809022 4.835575 3.049610 1.522239 4.254856 0.000000 2.674344 2.493912 3.251808 8.159834 6.790417 6.221159 6.651166 2.143330 5.043498 1.102722 2.230314 3.380886 3.284615 2.749891 4.234494 2.136158 6.415488 5.246533 6.771815 6.159538 0.000000 4.973858 2.882440 3.508646 8.850854 7.001213 6.797921 6.485207 3.323905 5.997609 2.223698 1.101944 2.235855 3.414698 4.570345 5.793184 2.662023 7.289482 6.107930 7.481093 6.390635 2.789567 0.000000 4.660141 3.882089 4.404796 8.209125 7.673006 5.983241 6.873739 2.870881 5.752594 2.180832 1.105003 2.197424 2.829580 4.121159 5.236917 3.451833 6.930892 6.256784 6.853495 6.814455 2.403139 1.786089 0.000000 4.893395 4.157773 3.126955 6.891622 5.267194 5.072520 4.221702 2.836889 4.344689 2.849051 2.195300 1.104643 2.183107 4.024152 4.696361 3.120907 5.431093 4.513575 5.608164 4.433790 3.913904 2.490281 3.098056 0.000000 5.626242 5.184198 4.657289 6.996662 6.841297 4.884338 5.449629 3.328496 5.135393 3.417011 2.221558 1.102522 2.209061 4.645542 5.221928 4.302108 6.030766 5.729813 5.759458 5.819360 4.237050 2.743155 2.476837 1.789122 0.000000 4.043307 5.337499 3.880347 4.595930 4.897950 2.710063 3.441190 2.136422 2.395260 3.308726 3.390816 2.233871 1.100579 2.807983 2.743337 4.005906 3.269568 3.268181 3.248269 3.638906 4.182228 4.266363 3.901812 2.443181 2.784857 0.000000 4.184418 5.460231 4.721798 5.397469 6.568289 3.123012 5.230959 2.141725 3.684033 3.091672 2.904336 2.203901 1.107788 3.049551 3.302739 4.352935 4.492550 4.723569 4.091077 5.357200 3.641671 3.962765 2.879386 3.083361 2.445599 1.790678 0.000000 3.184399 6.266397 5.045430 3.898168 5.746931 2.427314 4.842337 2.773609 2.104497 4.202623 4.963870 4.453069 2.918612 2.173771 1.104750 5.039100 2.642969 3.401446 2.662432 4.570851 4.525358 5.997309 5.149262 4.907703 5.053494 2.701898 2.828340 0.000000 2.502556 6.120102 4.807287 4.661194 5.144255 3.916348 4.978368 3.373962 2.174921 4.587753 5.757368 5.485437 4.098405 2.129380 1.113720 4.984868 2.847002 2.816642 3.631726 4.287154 4.785854 6.663501 6.110582 5.723674 6.305198 3.851350 4.331644 1.802965 0.000000 5.526735 7.839825 5.740279 2.602178 3.762944 3.139103 2.447291 5.024076 2.107168 6.333137 6.892076 5.805903 4.710868 4.611857 3.414468 6.464283 1.104597 2.586932 2.112545 2.596681 7.091051 7.659802 7.503917 5.578761 6.332483 3.686675 5.156110 3.681402 3.801694 0.000000 4.961575 8.024283 6.162122 2.561742 4.719476 3.209149 3.996230 5.039242 2.176249 6.429621 7.247775 6.420926 5.058884 4.231721 2.762876 6.708345 1.118798 2.925219 2.141685 3.708459 6.949001 8.133585 7.711939 6.427369 7.030707 4.253907 5.301920 2.967986 2.687206 1.784300 0.000000 2.821251 4.497279 2.426975 5.756845 2.642399 4.898041 3.113562 2.974128 2.114941 3.713240 4.783161 4.409489 3.677205 2.453934 2.611938 3.258402 3.405973 1.106637 4.597803 2.112202 4.391323 5.327011 5.615960 4.073329 5.410391 3.298469 4.575980 3.624265 2.990247 3.641012 3.871947 0.000000 3.815800 6.185209 4.157904 5.099715 2.538102 4.981187 3.235027 4.389244 2.181102 5.356793 6.439795 5.913455 4.936194 3.526644 2.917845 5.002897 2.777214 1.116814 4.264253 2.147990 5.928518 7.062211 7.190826 5.604146 6.819598 4.309112 5.659316 3.894355 2.824854 2.885758 2.813025 1.778021 0.000000 4.371905 0.995403 2.402912 9.983086 6.065429 8.422008 6.819849 4.410854 6.367911 3.280012 4.023736 4.943510 5.420048 4.790415 6.164059 1.966969 7.819661 5.731075 8.643332 6.134933 3.442679 3.628666 4.814293 4.663904 5.892949 5.930380 6.269130 6.902290 6.578674 8.114581 8.370333 4.641198 6.262124 0.000000 7.381688 10.043674 8.340566 0.995428 7.225079 2.400074 5.459727 6.518168 4.455571 7.959524 8.179536 7.001212 5.757466 6.294683 4.943509 8.679284 3.264092 5.674567 1.970127 5.944116 8.551536 9.140056 8.372867 7.216888 7.084545 4.941126 5.505298 4.331906 5.345995 3.504031 3.494790 6.541125 6.023616 10.578853 0.000000 6.325499 6.786433 4.531834 6.780807 0.995329 6.704048 2.398882 6.029084 4.447648 6.574196 7.139365 6.352772 6.111167 5.890321 5.692939 5.750331 4.887097 3.262523 6.090706 1.967250 7.473406 7.355728 8.152279 5.501536 7.099421 5.372730 7.100450 6.517827 6.060762 4.215976 5.413602 3.524261 3.486224 6.542018 7.608450 0.000000 C11H16N2O7 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 0 0 272.12689999999986 AuxInfo=1/0/N:12,11,13,15,17,18,10,14,19,20,16,9,8,1,4,6,5,7,2,3/E:(5,6)(9,10)(15,17)(16,18)/CRV:8.3,9.3,10.3,11.3,14.1,16.1,18.1,20.1/rA:36O1OO1OOO1O1NNCCCCC3CC3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s1s8;s9s14;s2s3s10;s9;s9;s4s6s17;s5s7s18;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4662777 0.2353164 0.1977222 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= 11628 NPrTT= 59808 LenC2= 10399 LenP2D= 33533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.34D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1063.08865212370 -1063.22041809987 -0.131765976177 -1063.35232359211 -0.131905492241 -1062.38412943039 0.968194161726 -1063.50684853908 -1.122719108690 -1063.57394821442 -0.067099675347 -1063.58904138731 -0.015093172884 -1063.58937350215 -0.000332114840 -1063.58946028644 -0.000086784295 -1063.58947310727 -0.000012820831 -1063.58955153615 -0.000078428875 -1063.58955034694 0.000001189208 -1063.58955194311 -0.000001596168 -1063.58955194465 -0.000000001542 -1063.58955194942 -0.000000004765 -1063.58955195019 -0.000000000772 -1063.58955195032 -0.000000000135 -1063.58955195032 0.000000000005 -1063.58955195 18 1.058909343062e+03 -5.893683386688e+03 2.070895391555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605127. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.80D+02 6.34D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.04D+02 2.42D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.82D-01 4.53D-02. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.75D-04 1.00D-03. 81 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.90D-08 1.22D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.14D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 6.28D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.616 3.444 145.906 1.705 9.662 132.301 267.978 -7.568 253.691 18.981 36.093 252.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3106.500S 2017-07-20T15:13:16.000+02:00 -18.82169 -18.81721 -18.81376 -18.78097 -18.77387 -18.77283 -18.72857 -14.03228 -14.01658 -10.05100 -10.04303 -10.04298 -9.99440 -9.96044 -9.95303 -9.94400 -9.93434 -9.92517 -9.91760 -9.90581 -1.02944 -1.02396 -1.02153 -0.94998 -0.94748 -0.94173 -0.94015 -0.86631 -0.86242 -0.73404 -0.70712 -0.69829 -0.68547 -0.62725 -0.60594 -0.57324 -0.57008 -0.54591 -0.52783 -0.49384 -0.47601 -0.47442 -0.46422 -0.45400 -0.43670 -0.42942 -0.42695 -0.41492 -0.41292 -0.40649 -0.40389 -0.39716 -0.39315 -0.39178 -0.37891 -0.36826 -0.36490 -0.35100 -0.34805 -0.34311 -0.34147 -0.33541 -0.32932 -0.31892 -0.31619 -0.31138 -0.30239 -0.28805 -0.28167 -0.27996 -0.24724 -0.24057 -0.23815 -0.20646 -0.19924 -0.18558 -0.06361 -0.05921 -0.05272 -0.02979 0.02704 0.03218 0.03512 0.06672 0.08248 0.08555 0.10016 0.10532 0.10943 0.11271 0.11426 0.11938 0.12973 0.13233 0.13976 0.14581 0.15107 0.15323 0.16023 0.16377 0.16746 0.17003 0.18144 0.19232 0.19705 0.20057 0.20512 0.20964 0.22196 0.22723 0.23990 0.24217 0.25472 0.26145 0.27377 0.28413 0.28662 0.28947 0.30765 0.31513 0.32257 0.32775 0.33433 0.34050 0.34678 0.35699 0.37275 0.37634 0.38072 0.38422 0.38625 0.40326 0.41351 0.42367 0.43018 0.43386 0.44726 0.45507 0.46047 0.46978 0.47610 0.48101 0.49142 0.50116 0.51177 0.51304 0.53255 0.55911 0.56600 0.59863 0.60103 0.61032 0.61716 0.63221 0.64051 0.64488 0.65822 0.68601 0.69870 0.70474 0.74196 0.74588 0.76102 0.76469 0.79043 0.79415 0.80805 0.82433 0.83624 0.84132 0.86274 0.86560 0.87523 0.88780 0.89587 0.90608 0.91061 0.93322 0.94484 0.95586 0.96905 0.98132 0.99698 1.00406 1.01464 1.02700 1.03864 1.04573 1.07116 1.08629 1.11324 1.13692 1.14577 1.15713 1.17177 1.22224 1.23535 1.26592 1.29044 1.31594 1.35663 1.38670 1.42041 1.53182 1.54991 1.56064 1.57775 1.61593 1.69442 1.72537 1.74934 1.76443 22.36006 22.38879 22.39725 22.47207 22.52151 22.57230 22.59517 22.62015 22.62316 22.64481 22.66036 31.51915 31.53177 41.43862 41.44507 41.45333 41.52057 41.53426 41.54816 41.58501 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 35 36 O O O O O O O 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 H H -0.272373 -0.410888 -0.240022 -0.412435 -0.408236 -0.233184 -0.236070 -0.151209 -0.138446 -0.132286 -0.476774 -0.469092 -0.352762 0.149171 -0.449914 0.202487 -0.424230 -0.438031 0.193445 0.181405 0.305889 0.246081 0.235188 0.240531 0.233332 0.306857 0.227011 0.249704 0.233128 0.290061 0.234975 0.337246 0.235856 0.380036 0.382747 0.380803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O O N N C C C C C C C C C C C -0.272373 -0.030852 -0.240022 -0.029688 -0.027432 -0.233184 -0.236070 -0.151209 -0.138446 0.173603 0.004494 0.004771 0.181106 0.149171 0.032918 0.202487 0.100806 0.135071 0.193445 0.181405 0.00000 -2.80779272e-01 -2.12280990e-01 -7.86311226e-01 1.70616004e+02 3.44434845e+00 1.45905911e+02 1.70471163e+00 9.66171957e+00 1.32300723e+02 -8.2021 -7.5502 -5.0023 0.0008 0.0008 0.0010 22.4256 29.7094 41.5361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3335 29.6280 41.5343 47.7075 51.1033 53.8788 59.1346 73.0556 94.9432 118.6268 135.1750 168.0559 177.0706 188.4796 226.4686 263.8645 273.7219 295.8557 320.6456 333.3327 355.5560 386.8745 423.4196 473.9574 497.1234 506.7253 529.6572 550.9234 570.7013 589.1051 601.1473 625.4699 626.7707 630.8935 644.0121 694.7991 708.8721 789.7182 819.4180 838.4836 867.2486 876.5739 898.9053 905.6976 920.6032 962.7767 977.2640 980.6186 995.2037 1021.4243 1040.5710 1048.7575 1053.5303 1069.4178 1102.9213 1147.0491 1151.4538 1163.3114 1168.5679 1188.0207 1236.3921 1242.3960 1243.0371 1252.8361 1254.6996 1261.4547 1273.8173 1290.8215 1303.2678 1321.2249 1343.5015 1352.3019 1360.6798 1385.5889 1388.8936 1408.4885 1430.8609 1446.1049 1466.1071 1472.3974 1475.0093 1486.9897 1574.8548 1658.1469 1669.5088 1673.9522 2872.9108 2894.3080 2928.3184 2984.2551 3019.0212 3021.0276 3021.6290 3047.0853 3050.4482 3056.7623 3085.2299 3090.7098 3101.0012 3518.2900 3520.6548 3521.1879 6.3998 7.4974 7.3451 7.0017 8.5157 8.5845 5.5545 4.9906 5.8542 5.5729 3.9331 3.4587 4.5679 3.8399 3.0332 3.5524 2.1450 4.3542 4.9035 5.1903 3.7509 5.9743 4.3674 3.0295 2.0404 2.2932 3.5530 1.9266 3.2544 3.9371 3.1776 1.9140 1.7569 1.6350 2.6852 3.8844 5.3052 2.4309 4.8581 3.9735 3.9385 2.0554 3.9361 1.6769 2.5962 2.7270 2.2571 2.3624 2.0691 2.7720 2.4283 2.5261 2.4808 1.6648 1.9259 2.1818 1.8615 1.5963 2.0797 2.1543 1.3074 1.3488 1.3090 1.5637 1.2641 1.5886 1.7656 1.8311 1.3283 1.3378 1.4062 1.7013 1.4871 1.6129 1.5413 6.3568 1.1014 1.1404 1.0917 1.0860 1.0900 1.0945 8.1447 8.6517 8.3428 8.2500 1.0707 1.0693 1.0678 1.0675 1.0649 1.0621 1.0876 1.0914 1.0856 1.0852 1.0987 1.0996 1.1050 1.0641 1.0641 1.0642 0.0019 0.0039 0.0075 0.0094 0.0131 0.0147 0.0114 0.0157 0.0311 0.0462 0.0423 0.0576 0.0844 0.0804 0.0917 0.1457 0.0947 0.2246 0.2970 0.3398 0.2794 0.5268 0.4613 0.4010 0.2971 0.3469 0.5873 0.3445 0.6245 0.8050 0.6766 0.4412 0.4066 0.3834 0.6562 1.1048 1.5707 0.8932 1.9219 1.6459 1.7453 0.9305 1.8739 0.8104 1.2964 1.4893 1.2701 1.3384 1.2074 1.7039 1.5491 1.6370 1.6223 1.1218 1.3803 1.6913 1.4541 1.2728 1.6733 1.7915 1.1776 1.2266 1.1917 1.4460 1.1725 1.4894 1.6880 1.7976 1.3293 1.3760 1.4954 1.8331 1.6221 1.8244 1.7518 7.4301 1.3286 1.4051 1.3826 1.3871 1.3972 1.4258 11.9016 14.0151 13.7006 13.6205 5.2068 5.2775 5.3950 5.6013 5.7185 5.7113 5.8504 5.9703 5.9516 5.9742 6.1616 6.1889 6.2604 7.7607 7.7712 7.7739 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