Gaussian 09 GINC-KIMIK2032 CBGUSER 000036458 EM64L-G09RevD.01 5-May-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 228.12069999999989 0 1 AuxInfo=1/0/N:16,10,12,13,15,9,11,14,17,8,5,6,7,1,2,3,4/CRV:8.3,9.3,15.1,17.1/rA:37OO1OO1NNNNCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s1s10;s9;s8s11;s2s6s12;s7;s7;s3s4s15;s9;s10;s10;s11;s12;s12;s13;s13;s5;s5;s6;s1;s8;s8;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24609.inp" -scrdir="/scratch/" chk=000036458.chk nprocshared=4 mem=7GB #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 000036458 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 15 16 16 16 11 29 14 17 37 17 9 26 27 7 14 28 15 16 13 30 31 10 12 18 11 19 20 13 21 14 22 23 24 25 17 32 33 34 35 36 1.4315 0.9726 1.2298 1.3573 0.9811 1.2245 1.4648 1.0188 1.0196 1.3914 1.3833 1.0158 1.4614 1.4617 1.4617 1.0193 1.0192 1.5422 1.5373 1.095 1.5377 1.0989 1.0947 1.5318 1.0961 1.5177 1.0974 1.0972 1.0957 1.093 1.5038 1.096 1.0976 1.0957 1.096 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 9 9 26 7 7 14 6 6 15 13 13 30 5 5 5 10 10 12 9 9 9 11 11 19 1 1 1 10 10 13 9 9 9 14 14 22 8 8 8 11 11 24 2 2 6 7 7 7 17 17 32 7 7 7 34 34 35 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 16 16 16 17 17 17 29 37 26 27 27 14 28 28 15 16 16 30 31 31 10 12 18 12 18 18 11 19 20 19 20 20 10 13 21 13 21 21 14 22 23 22 23 23 11 24 25 24 25 25 6 12 12 17 32 33 32 33 33 34 35 36 35 36 36 4 15 15 107.57 111.9189 109.8266 109.7901 106.0978 118.9004 118.3227 122.776 109.9374 109.8596 110.7416 109.538 109.3321 106.3378 111.3476 107.7243 108.4513 111.3918 109.8158 107.9932 116.24 109.9073 109.0806 108.9286 107.025 105.0432 106.5387 108.9682 107.5324 113.0144 110.3574 110.2102 111.5217 110.5598 110.3646 106.9348 110.4271 106.8762 110.5609 108.4635 107.8865 110.213 111.1849 108.4433 125.654 121.5748 112.7646 108.6571 111.5965 111.7376 107.5062 109.6159 107.6288 110.5222 110.4592 112.3107 106.7853 108.4036 108.1656 123.211 112.9497 123.8104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 37 37 26 26 26 27 27 27 14 14 28 28 7 7 28 28 6 6 6 16 16 16 6 6 6 15 15 15 30 30 30 31 31 31 5 5 5 12 12 12 18 18 18 5 5 5 10 10 10 18 18 18 9 9 9 19 19 19 20 20 20 1 1 1 10 10 10 21 21 21 9 9 22 22 23 23 7 7 32 32 33 33 1 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 17 17 9 9 9 9 9 9 7 7 7 7 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 10 13 21 4 15 10 12 18 10 12 18 15 16 15 16 2 12 2 12 17 32 33 17 32 33 34 35 36 34 35 36 11 24 25 11 24 25 11 19 20 11 19 20 11 19 20 14 22 23 14 22 23 14 22 23 1 13 21 1 13 21 1 13 21 8 24 25 8 24 25 8 24 25 2 6 2 6 2 6 3 4 3 4 3 4 -60.9429 176.8273 57.376 0.8057 178.9169 60.3793 -177.2061 -60.558 -55.9152 66.4995 -176.8524 117.8837 -120.0044 -61.7868 60.3251 0.0124 -179.0593 179.6674 0.5957 -58.4098 -176.7773 62.6599 -179.9964 61.6361 -58.9267 177.9628 60.0085 -60.84 -60.4048 -178.3592 60.7924 59.5313 -61.4182 -178.6911 175.6874 54.7379 -62.535 -62.7072 61.5668 176.2345 177.0177 -58.7082 55.9594 57.4275 -178.2985 -63.6308 176.9726 58.1352 -59.8958 -60.64 -179.4774 62.4916 60.0259 -58.8115 -176.8425 -175.9806 -56.3419 67.5728 59.2439 178.8826 -57.2028 -53.8332 65.8054 -170.2799 -61.4192 58.485 178.7672 -179.6507 -59.7465 60.5357 56.3539 176.258 -63.4597 -55.0829 124.0317 65.8939 -114.9914 -178.1789 0.9358 121.7381 -60.1638 -117.3413 60.7568 -0.6273 177.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9200 LenP2D= 29651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.16D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00238 0.00338 0.00500 0.00585 0.00746 0.00835 0.00913 0.00952 0.01412 0.01695 0.02079 0.02231 0.02763 0.03059 0.03429 0.03472 0.03907 0.03995 0.04324 0.04611 0.04670 0.04975 0.05131 0.05584 0.05732 0.05755 0.06240 0.07035 0.07116 0.07179 0.07702 0.07721 0.08012 0.08327 0.08767 0.08828 0.09182 0.09623 0.10030 0.12530 0.13261 0.13565 0.14673 0.15683 0.15784 0.15887 0.15926 0.16005 0.16012 0.16122 0.16279 0.16956 0.18688 0.18894 0.19761 0.21023 0.21733 0.23354 0.23904 0.25173 0.25664 0.26671 0.28260 0.28628 0.29624 0.30144 0.30943 0.32440 0.33006 0.33803 0.33902 0.33953 0.33998 0.34035 0.34109 0.34125 0.34159 0.34186 0.34259 0.34374 0.34689 0.35290 0.36499 0.36732 0.37408 0.39662 0.42345 0.43274 0.44356 0.44573 0.44664 0.44921 0.46810 0.47887 0.48305 0.51465 0.59202 0.80113 0.84689 0.88586 0.93339 1.53584 2.49451 18.70402 RFO step: Lambda=-1.22992702D-06. 1 2 3 0.00136670 0.00000188 0.00000000 0.00000542 0.00000514 0.00000514 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 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 2.81802 2.05465 2.38822 2.56803 2.08093 2.39029 2.79237 1.93526 1.93856 2.67815 2.64179 1.95035 2.81041 2.79705 2.83076 1.95291 1.93443 2.96644 2.95281 2.08910 2.91300 2.09247 2.08492 2.99198 2.09402 2.90115 2.08487 2.09609 2.08422 2.08490 2.90089 2.08463 2.10655 2.08536 2.08127 2.11057 1.68895 2.00524 1.99883 1.99046 1.95115 2.13183 2.07564 2.07508 1.96496 1.97072 2.00155 1.94243 2.01011 1.98046 2.01515 1.91050 1.85827 1.90581 1.92414 1.84180 2.03567 1.90012 1.90319 1.89839 1.86548 1.85247 1.90645 1.82348 1.86465 2.01623 1.93318 1.91108 1.91658 1.88072 1.91831 1.89601 1.96030 1.88991 1.85748 1.91435 1.94150 1.93582 1.93305 1.88225 2.15863 2.12130 2.00251 1.92427 1.86518 1.96925 1.89553 1.90413 1.90385 1.89611 1.89608 1.98271 1.88964 1.89607 1.90125 2.17814 1.96440 2.14001 2.60807 0.44126 -1.58321 0.26338 -2.84071 1.38726 -2.73740 -0.75448 -0.89166 1.26687 -3.03339 2.13998 -1.84252 -0.96290 1.33779 0.04881 -3.05183 -3.13148 0.05106 -1.09296 3.13327 1.04084 2.90497 0.84802 -1.24442 2.99115 0.93910 -1.17975 -1.00957 -3.06162 1.10270 1.94787 -0.14736 -2.22820 -2.04969 2.13827 0.05743 -1.78699 0.36833 2.38222 2.33521 -1.79265 0.22124 0.31934 2.47466 -1.79463 2.91220 0.84988 -1.20608 -1.14942 3.07145 1.01549 0.91863 -1.14369 3.08353 -2.86978 -0.82104 1.36424 1.25718 -2.97726 -0.79197 -0.73601 1.31274 -2.78516 -0.39142 1.68985 -2.50395 -2.48609 -0.40482 1.68456 1.60046 -2.60145 -0.51207 -1.08366 2.01795 0.96917 -2.21241 3.05928 -0.12229 1.79131 -1.31372 -2.45372 0.72444 -0.38042 2.79773 0.00015 -0.00035 -0.00007 0.00018 -0.00031 -0.00019 0.00000 0.00002 0.00001 -0.00022 -0.00010 -0.00001 -0.00010 -0.00005 0.00001 -0.00002 -0.00001 0.00005 -0.00009 0.00002 -0.00008 0.00001 0.00000 -0.00003 0.00000 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00011 0.00001 0.00002 -0.00001 -0.00007 0.00004 0.00002 -0.00034 0.00015 0.00023 -0.00002 0.00001 -0.00001 0.00011 0.00024 -0.00007 -0.00039 0.00008 0.00004 0.00024 -0.00008 -0.00007 -0.00002 -0.00012 0.00003 -0.00006 0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00062 0.00030 0.00007 0.00017 0.00019 -0.00008 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00010 0.00007 -0.00017 -0.00036 0.00013 0.00007 0.00009 0.00011 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00008 0.00003 0.00005 -0.00003 0.00000 -0.00002 0.00003 0.00012 0.00013 -0.00012 0.00001 0.00012 -0.00013 0.00000 -0.00035 -0.00020 -0.00009 0.00006 0.00010 0.00035 -0.00015 0.00009 0.00008 0.00009 0.00002 -0.00002 -0.00001 -0.00009 0.00006 0.00005 0.00006 -0.00007 -0.00008 -0.00007 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00007 0.00001 -0.00003 -0.00016 -0.00007 -0.00011 -0.00002 0.00006 0.00002 0.00007 0.00004 -0.00007 0.00009 0.00007 -0.00005 0.00001 -0.00001 -0.00013 0.00002 0.00002 0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00003 0.00004 0.00003 0.00000 0.00001 -0.00012 -0.00036 -0.00002 -0.00026 0.00011 -0.00013 -0.00011 -0.00002 -0.00010 -0.00001 -0.00003 0.00006 0.00009 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0.00235 0.00239 0.00229 -0.00067 0.00048 0.00102 0.00217 0.00047 0.00017 -0.00121 -0.00152 0.00080 0.00057 0.00068 -0.00039 -0.00062 -0.00051 -0.00186 -0.00191 -0.00183 -0.00056 -0.00060 -0.00053 0.00221 0.00253 0.00288 0.00212 0.00244 0.00279 -0.00004 0.00008 -0.00017 -0.00029 -0.00017 -0.00042 0.00003 0.00015 -0.00010 -0.00005 0.00014 -0.00001 -0.00025 -0.00005 -0.00021 -0.00027 -0.00008 -0.00023 -0.00023 -0.00022 -0.00003 -0.00023 -0.00023 -0.00004 -0.00016 -0.00015 0.00004 -0.00164 -0.00203 -0.00232 -0.00156 -0.00195 -0.00225 -0.00171 -0.00210 -0.00239 0.00002 0.00032 -0.00016 0.00014 -0.00017 0.00013 -0.00113 -0.00118 -0.00081 -0.00085 -0.00116 -0.00120 2.81838 2.05311 2.38820 2.56864 2.07969 2.38987 2.79222 1.93512 1.93844 2.67785 2.64173 1.95036 2.81003 2.79678 2.83068 1.95263 1.93449 2.96623 2.95300 2.08914 2.91285 2.09250 2.08494 2.99155 2.09403 2.90134 2.08486 2.09604 2.08421 2.08495 2.90093 2.08463 2.10660 2.08537 2.08128 2.11061 1.68963 2.00470 1.99946 1.99124 1.95176 2.13196 2.07564 2.07490 1.96548 1.97102 2.00181 1.94273 2.01018 1.98015 2.01478 1.91089 1.85844 1.90580 1.92427 1.84148 2.03572 1.90002 1.90316 1.89850 1.86557 1.85232 1.90633 1.82351 1.86454 2.01629 1.93320 1.91117 1.91646 1.88067 1.91853 1.89593 1.96027 1.88995 1.85762 1.91405 1.94184 1.93562 1.93338 1.88195 2.15864 2.12130 2.00251 1.92455 1.86531 1.96927 1.89553 1.90387 1.90368 1.89630 1.89617 1.98272 1.88955 1.89598 1.90113 2.17804 1.96382 2.14069 2.60868 0.44183 -1.58271 0.26353 -2.84063 1.39189 -2.73273 -0.74990 -0.88930 1.26926 -3.03110 2.13931 -1.84204 -0.96188 1.33996 0.04928 -3.05167 -3.13269 0.04954 -1.09216 3.13384 1.04152 2.90459 0.84740 -1.24493 2.98929 0.93720 -1.18159 -1.01013 -3.06223 1.10217 1.95008 -0.14483 -2.22532 -2.04757 2.14071 0.06022 -1.78703 0.36841 2.38205 2.33492 -1.79282 0.22082 0.31937 2.47481 -1.79474 2.91215 0.85002 -1.20609 -1.14966 3.07139 1.01528 0.91836 -1.14377 3.08330 -2.87001 -0.82126 1.36421 1.25695 -2.97749 -0.79201 -0.73616 1.31258 -2.78513 -0.39306 1.68782 -2.50628 -2.48766 -0.40677 1.68232 1.59875 -2.60355 -0.51446 -1.08364 2.01827 0.96901 -2.21227 3.05911 -0.12216 1.79017 -1.31490 -2.45453 0.72358 -0.38158 2.79653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000624 0.000119 0.006131 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.107448e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 15 16 16 16 11 29 14 17 37 17 9 26 27 7 14 28 15 16 13 30 31 10 12 18 11 19 20 13 21 14 22 23 24 25 17 32 33 34 35 36 1.4912 1.0873 1.2638 1.3589 1.1012 1.2649 1.4777 1.0241 1.0258 1.4172 1.398 1.0321 1.4872 1.4801 1.498 1.0334 1.0237 1.5698 1.5626 1.1055 1.5415 1.1073 1.1033 1.5833 1.1081 1.5352 1.1033 1.1092 1.1029 1.1033 1.5351 1.1031 1.1147 1.1035 1.1014 1.1169 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 11 17 9 9 26 7 7 14 6 6 15 13 13 30 5 5 5 10 10 12 9 9 9 11 11 19 1 1 1 10 10 13 9 9 9 14 14 22 8 8 8 11 11 24 2 2 6 7 7 7 17 17 32 7 7 7 34 34 35 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 16 16 16 17 17 17 29 37 26 27 27 14 28 28 15 16 16 30 31 31 10 12 18 12 18 18 11 19 20 19 20 20 10 13 21 13 21 21 14 22 23 22 23 23 11 24 25 24 25 25 6 12 12 17 32 33 32 33 33 34 35 36 35 36 36 4 15 15 96.77 114.8919 114.5247 114.0451 111.7928 122.1451 118.9254 118.8931 112.5836 112.914 114.6805 111.2931 115.1708 113.4719 115.4596 109.4633 106.471 109.1948 110.245 105.5275 116.635 108.8687 109.0446 108.7695 106.884 106.1386 109.2313 104.4776 106.8364 115.5212 110.7633 109.4968 109.8122 107.7571 109.9109 108.6333 112.3167 108.2836 106.426 109.684 111.2395 110.9143 110.7558 107.8449 123.6803 121.5418 114.7353 110.2527 106.8667 112.8298 108.6058 109.0984 109.0826 108.639 108.6372 113.6008 108.2686 108.6368 108.9335 124.7984 112.5518 122.6135 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 29 29 29 37 37 26 26 26 27 27 27 14 14 28 28 7 7 28 28 6 6 6 16 16 16 6 6 6 15 15 15 30 30 30 31 31 31 5 5 5 12 12 12 18 18 18 5 5 5 10 10 10 18 18 18 9 9 9 19 19 19 20 20 20 1 1 1 10 10 10 21 21 21 9 9 22 22 23 23 7 7 32 32 33 1 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 11 11 11 17 17 9 9 9 9 9 9 7 7 7 7 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 10 13 21 4 15 10 12 18 10 12 18 15 16 15 16 2 12 2 12 17 32 33 17 32 33 34 35 36 34 35 36 11 24 25 11 24 25 11 19 20 11 19 20 11 19 20 14 22 23 14 22 23 14 22 23 1 13 21 1 13 21 1 13 21 8 24 25 8 24 25 8 24 25 2 6 2 6 2 6 3 4 3 4 3 149.4315 25.2824 -90.7112 15.0906 -162.7607 79.4841 -156.8417 -43.2283 -51.0881 72.5861 -173.8005 122.6117 -105.5685 -55.1704 76.6494 2.7967 -174.8571 -179.4205 2.9256 -62.6218 179.5232 59.6356 166.4428 48.5878 -71.2998 171.3804 53.8067 -67.595 -57.8444 -175.4181 63.1803 111.6048 -8.4429 -127.6665 -117.4383 122.5139 3.2903 -102.3872 21.1039 136.4912 133.7976 -102.7113 12.676 18.2967 141.7879 -102.8249 166.857 48.6946 -69.1032 -65.8567 175.9809 58.183 52.6337 -65.5287 176.6735 -164.4265 -47.0421 78.1654 72.0313 -170.5842 -45.3768 -42.1701 75.2144 -159.5782 -22.4268 96.8214 -143.4658 -142.4427 -23.1945 96.5182 91.6997 -149.0521 -29.3393 -62.089 115.6203 55.5293 -126.7615 175.2838 -7.0069 102.6344 -75.2709 -140.5876 41.5072 -21.7964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 228.12069999999989 AuxInfo=1/0/N:16,10,12,13,15,9,11,14,17,8,5,6,7,1,2,3,4/CRV:8.3,9.3,15.1,17.1/rA:37OO1OO1NNNNCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s1s10;s9;s8s11;s2s6s12;s7;s7;s3s4s15;s9;s10;s10;s11;s12;s12;s13;s13;s5;s5;s6;s1;s8;s8;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384454 0.000000 3.812357 4.489481 0.000000 4.329229 3.303969 2.272074 0.000000 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5.275953 5.331928 0.000000 3.904582 3.044611 4.400684 5.111357 1.477656 3.522623 4.718165 4.568843 0.000000 2.472708 3.672541 3.172886 4.281780 2.577191 3.531278 4.540212 3.781928 1.569772 0.000000 1.491231 4.159391 3.270327 3.845413 3.585298 4.445782 5.120036 2.468210 2.647639 1.541491 0.000000 4.811076 2.446223 4.461308 5.164394 2.482690 2.471298 3.811270 5.426819 1.562560 2.553172 3.819579 0.000000 2.431276 3.494350 3.740082 3.291951 4.277707 4.446626 4.845620 1.497975 3.138069 2.643115 1.583287 4.093439 0.000000 4.696313 1.263793 3.880270 4.055404 3.818163 1.397977 2.463967 4.875465 2.534690 3.047496 3.938166 1.535224 3.764647 0.000000 4.686531 3.978741 2.409010 2.459566 6.700054 2.416426 1.487204 5.071649 5.315484 4.683846 5.041209 4.702530 4.931376 3.536007 0.000000 6.671005 3.718182 4.657664 4.414204 7.124034 2.415110 1.480137 6.733946 5.856870 5.876937 6.564224 4.691309 6.241737 3.408654 2.498177 0.000000 3.289723 3.924981 1.358945 1.264885 6.174159 2.936211 2.479683 3.666405 4.768972 3.851081 3.825368 4.624705 3.725701 3.616594 1.535086 3.821088 0.000000 4.082461 2.659423 4.783525 4.987446 2.081328 3.858368 4.864155 4.123856 1.105503 2.210731 2.692214 2.142101 2.629058 2.648063 5.544804 6.002791 4.912247 0.000000 2.806777 4.691715 3.627579 5.131280 2.615126 4.263495 5.341712 4.583406 2.194204 1.107287 2.168108 3.149194 3.571020 3.926748 5.367645 6.629019 4.571093 3.036356 0.000000 2.535897 3.401690 2.276845 3.619749 3.386009 2.674812 3.608218 3.901474 2.193559 1.103291 2.140406 2.496622 2.976316 2.593183 3.648737 4.955690 2.954555 2.826748 1.767055 0.000000 2.099737 5.016127 4.265150 4.862126 3.583975 5.459072 6.206708 2.982184 3.066845 2.194355 1.108106 4.476911 2.214906 4.837527 6.142207 7.637115 4.902599 3.068254 2.427654 3.053254 0.000000 5.803537 2.734050 5.541210 6.061495 2.613678 3.226162 4.497302 6.204325 2.170329 3.498917 4.682865 1.103267 4.803461 2.157883 5.575598 5.146999 5.605258 2.475740 4.033162 3.582950 5.219247 0.000000 5.025484 3.356704 4.410002 5.549716 2.812482 2.556824 3.973225 6.061140 2.202826 2.772945 4.242838 1.109204 4.816954 2.209186 4.716830 4.763181 4.781765 3.072618 3.039953 2.535938 4.890021 1.793144 0.000000 3.003528 2.459647 3.506808 2.835442 4.277804 3.554512 3.890204 2.138540 2.934027 2.708784 2.229338 3.488757 1.102920 2.849182 4.185246 5.230471 3.211571 2.397988 3.785985 2.744311 3.083196 4.177980 4.284687 0.000000 3.324422 3.803745 4.821903 4.291150 4.184952 5.173239 5.657888 2.158378 3.293983 3.207267 2.227583 4.404536 1.103284 4.252413 5.914857 6.979414 4.787101 2.517679 4.064715 3.776815 2.402389 4.907713 5.251007 1.783100 0.000000 4.987881 4.889846 6.172952 6.933332 1.024096 5.619529 6.835314 5.658426 2.118610 3.006432 3.618818 3.381645 4.264318 4.574051 7.391757 7.942542 6.703428 2.337533 3.009063 3.986158 3.327240 3.464606 3.811457 4.477213 3.958496 0.000000 5.087684 5.003419 5.735876 6.962148 1.025844 5.028033 6.377220 6.301482 2.114498 2.797432 3.985832 2.839106 4.945871 4.278264 6.894911 7.385793 6.430312 2.975954 2.447122 3.507477 3.963828 3.062478 2.758225 4.971718 4.989444 1.697401 0.000000 4.933745 3.251150 3.262519 4.306679 4.774470 1.032079 2.118631 5.852169 3.677411 3.556597 4.685790 2.586661 5.008284 2.100905 2.733590 2.884347 3.312977 4.272583 4.042184 2.641175 5.645615 3.394540 2.214253 4.254189 5.767490 5.677522 4.794057 0.000000 1.087273 5.112254 2.986816 3.035630 5.526032 5.216679 5.409284 1.546683 4.475151 3.242683 1.946330 5.386046 2.140964 5.054954 4.879462 6.878974 3.374126 4.395568 3.761547 3.306438 2.466583 6.320225 5.761787 2.829880 3.009034 5.540528 5.883780 5.537006 0.000000 2.869696 4.370514 3.504210 2.039148 6.255401 4.951721 4.749264 1.033437 4.969755 4.189921 3.114044 5.558551 2.106239 4.742367 4.396693 6.094389 3.043342 4.555733 5.060835 4.041373 3.835911 6.361297 6.168032 2.250848 2.891544 6.338270 6.829368 5.597537 2.019700 0.000000 3.244380 5.247541 4.813409 3.746078 6.279100 6.217842 6.251833 1.023658 5.258223 4.593300 3.182895 6.220708 2.143871 5.712425 6.028523 7.614906 4.638720 4.682962 5.349433 4.843887 3.409914 6.911366 6.923109 2.878082 2.335934 6.080719 6.931434 6.830941 2.278636 1.720052 0.000000 5.445846 4.621409 3.239625 2.675538 7.719125 3.334543 2.093015 5.519744 6.302931 5.692596 5.891338 5.681563 5.593067 4.392447 1.103139 2.631943 2.157310 6.424550 6.414188 4.691610 6.990380 6.490034 5.758368 4.834202 6.560196 8.381057 7.962199 3.734803 5.471049 4.695371 6.400989 0.000000 4.951586 4.725216 2.467979 3.320006 6.888508 2.734928 2.177359 5.792255 5.615637 4.879769 5.419724 4.944174 5.605569 4.026105 1.114739 2.901478 2.172309 6.040212 5.361075 3.782129 6.481427 5.856428 4.702467 4.953287 6.618298 7.643978 6.918488 2.620648 5.331430 5.207722 6.784964 1.806550 0.000000 7.131411 4.344088 5.082348 4.439220 8.041379 3.344085 2.110126 6.952573 6.710645 6.644707 7.144240 5.651432 6.665327 4.264179 2.727025 1.103523 4.045478 6.751054 7.447305 5.715838 8.236662 6.112936 5.798916 5.659213 7.418758 8.807170 8.355159 3.881402 7.200762 6.188282 7.779136 2.391567 3.265440 0.000000 7.149613 3.391386 5.382139 5.042735 6.934721 2.620531 2.108490 7.058563 5.751278 6.062102 6.818849 4.470206 6.401582 3.232730 3.427024 1.101363 4.570343 5.811397 6.855414 5.268506 7.843105 4.696683 4.662596 5.334631 6.995432 7.753789 7.267275 3.188907 7.349766 6.492475 7.886847 3.627379 3.886478 1.786824 0.000000 7.112686 4.552179 4.920557 5.111513 7.462640 2.806931 2.182173 7.496487 6.293033 6.248831 7.088652 5.038902 6.980374 3.988166 2.849440 1.116865 4.304176 6.609261 6.853970 5.268155 8.149808 5.509005 4.864168 6.025042 7.764783 8.351241 7.579487 2.877888 7.448184 6.889667 8.427122 3.044011 2.814808 1.803573 1.805168 0.000000 1.425613 4.655532 1.101182 2.558633 5.276742 3.884430 4.116244 3.074080 4.108437 2.700291 2.406816 4.554869 3.064846 4.177774 3.395059 5.549649 2.078236 4.424125 3.117380 2.143430 3.312746 5.628985 4.616919 3.148696 4.126396 5.638811 5.404500 3.960451 1.996057 3.022315 4.039412 4.178161 3.563192 5.985327 6.167437 5.900255 0.000000 0.5255986 0.4130680 0.2875132 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9424 LenP2D= 30613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.69D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -873.221430408463 -872.942987607950 0.278442800513 -873.502847816306 -0.559860208356 -873.524620442822 -0.021772626515 -873.684067586895 -0.159447144074 -873.700714702713 -0.016647115818 -873.703634414554 -0.002919711841 -873.703996449650 -0.000362035095 -873.704010747241 -0.000014297591 -873.703971359152 0.000039388089 -873.703971528886 -0.000000169734 -873.703971696363 -0.000000167477 -873.703971861826 -0.000000165463 -873.703971909349 -0.000000047524 -873.703971910918 -0.000000001568 -873.703971911052 -0.000000000135 -873.703971911107 -0.000000000055 -873.703971911074 0.000000000033 -873.703971911 18 8.708775954174e+02 -4.764733277833e+03 1.660180598675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10083685e+00 3.71939231e-01 -2.30486000e+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 37 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003833007 0.033847379 0.009378423 -0.000527175 0.005938804 0.039498475 0.000510494 0.002369786 -0.034369037 0.017825860 0.005870630 0.031288323 0.008664515 -0.009214864 -0.000783834 0.003748720 0.001954517 0.010091660 -0.021151103 0.004482768 0.005190196 0.013793751 0.003975368 -0.000561029 -0.005566283 0.002414883 -0.006552298 -0.005129008 -0.001890468 0.012011401 -0.009983019 -0.024602441 0.009126566 -0.003415936 -0.000430689 0.000829919 -0.000327546 0.007424579 -0.004416361 0.012003275 -0.013471331 -0.030576544 0.002025605 0.007564613 -0.005258551 -0.010106050 -0.006445358 0.012441911 -0.015995961 -0.000374489 0.005173059 -0.000392264 -0.000499554 0.005552275 -0.000531062 -0.003051927 -0.010278296 -0.002891278 0.005333546 0.006933129 0.009630786 -0.008654154 -0.000999465 0.004910813 -0.005047366 0.001494861 0.000816510 -0.000535798 -0.009022544 -0.018380503 -0.001059411 0.001883013 -0.002112240 -0.007597482 -0.001114807 0.012349018 -0.002855287 0.004567374 -0.004809683 -0.003945677 -0.011495810 0.003112390 -0.004657678 -0.012711442 -0.001672397 0.003866905 -0.015621264 0.001202081 0.008128657 -0.009377975 0.008209673 -0.004232374 0.008415829 -0.004943431 -0.000704897 0.005412138 -0.002624538 0.001312301 -0.011985224 -0.002510110 0.004731234 0.002157949 0.002450620 -0.003427148 0.001776325 -0.004571882 -0.000854498 -0.013312090 0.012554352 0.004336922 0.005213747 0.039498475 0.010451728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.757460121647 -873.757496908545 -0.000036786897 -873.757496847913 0.000000060631 -873.757497221865 -0.000000373952 -873.757497257175 -0.000000035310 -873.757497278264 -0.000000021089 -873.757497279211 -0.000000000947 -873.757497279300 -0.000000000089 -873.757497279290 0.000000000010 -873.757497279308 -0.000000000018 -873.757497279 10 8.697123294993e+02 -4.857739475735e+03 1.707893795853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 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 -18.767936 -18.756416 -18.746528 -18.729914 -14.052020 -14.039590 -14.004945 -13.976512 -10.021549 -10.000445 -9.953967 -9.940256 -9.939516 -9.929970 -9.924352 -9.905493 -9.892568 -0.986296 -0.952589 -0.928698 -0.905794 -0.901969 -0.814267 -0.809606 -0.775529 -0.706040 -0.676328 -0.672512 -0.621293 -0.601342 -0.555999 -0.545366 -0.531380 -0.510504 -0.479151 -0.471666 -0.464035 -0.445780 -0.442780 -0.432173 -0.424236 -0.421825 -0.411910 -0.401778 -0.390898 -0.385010 -0.370030 -0.364956 -0.362675 -0.355869 -0.348767 -0.343517 -0.341099 -0.336412 -0.317164 -0.312626 -0.300657 -0.291253 -0.276864 -0.251350 -0.232582 -0.226947 -0.224574 -0.215172 -0.198972 -0.186832 -0.180925 -0.045025 -0.026251 0.035887 0.047465 0.059642 0.074415 0.087511 0.092916 0.100411 0.104403 0.106402 0.109135 0.116794 0.121364 0.133122 0.136049 0.141162 0.148993 0.153296 0.161408 0.165284 0.173629 0.174114 0.176296 0.181213 0.185724 0.192439 0.199741 0.200617 0.218616 0.223300 0.228167 0.239418 0.250610 0.259437 0.268603 0.270892 0.280654 0.298355 0.308487 0.313211 0.315196 0.325041 0.332610 0.346258 0.356601 0.366068 0.376943 0.380631 0.384917 0.391104 0.395734 0.411177 0.420854 0.428330 0.439451 0.450466 0.461177 0.476512 0.477945 0.485638 0.496169 0.505594 0.508880 0.519960 0.524424 0.554540 0.569029 0.576542 0.618667 0.637472 0.639249 0.653570 0.671512 0.680228 0.681056 0.723698 0.730578 0.765809 0.769442 0.779959 0.798826 0.814285 0.834108 0.837256 0.878976 0.889645 0.898066 0.901612 0.927458 0.933547 0.942678 0.953460 0.960449 0.966937 0.975031 0.993097 1.014633 1.028307 1.034021 1.037945 1.049236 1.057119 1.083715 1.104477 1.126829 1.134571 1.147508 1.152767 1.176589 1.194905 1.216109 1.244768 1.254881 1.316351 1.350499 1.387721 1.411656 1.447585 1.477727 1.490840 1.521974 1.688654 1.721181 1.779745 1.843043 22.414654 22.441978 22.485876 22.549827 22.595946 22.600223 22.617303 22.654941 22.681946 31.468112 31.473020 31.488667 31.496502 41.519503 41.553865 41.576474 41.594905 29.115427 29.117140 29.117053 29.117101 22.046270 22.050296 22.048278 22.049276 15.957971 15.957615 15.960683 15.956559 15.960943 15.958274 15.957392 15.955450 15.955581 2.466288 2.278042 2.402015 2.288848 2.813713 1.948178 1.729427 1.933168 1.579271 1.579010 1.549087 1.573200 1.578082 1.673385 1.625925 1.583235 1.457454 1.360328 1.442948 1.255340 1.341387 1.457859 1.507452 1.273364 1.409094 1.423486 1.560352 1.721543 1.271042 1.351150 1.343297 1.640611 1.397735 1.600570 1.562312 1.756568 1.905717 1.549986 1.447417 1.431291 1.509962 2.010799 2.342751 2.054152 2.058506 2.217095 2.384493 2.334882 1.849159 1.743882 2.302132 2.149771 1.577232 1.334227 1.267382 1.860016 1.519381 1.667318 1.205510 1.587261 1.396359 1.237225 1.297610 1.750579 1.424816 1.405378 1.416914 1.239027 1.346907 1.489953 1.492219 1.655965 1.729422 1.434967 1.412998 1.492732 1.533555 1.764263 1.724542 1.381303 1.682211 1.545302 2.014307 1.836597 1.872578 1.539692 1.767807 2.026103 1.950635 1.496001 1.731649 1.776258 1.952175 2.003320 1.959992 1.821750 2.086419 1.711643 2.259088 2.375211 2.115700 2.124428 1.927322 2.220452 1.882835 2.135850 1.833253 2.211918 2.391269 2.237708 2.266645 2.137894 2.486750 2.359479 2.636773 2.510666 2.017679 1.890489 2.135855 2.415295 2.262372 2.308786 2.124659 2.216331 2.215336 2.333147 2.412255 2.479332 2.537237 2.609240 2.477492 2.573679 2.586528 2.746030 2.846804 2.653350 2.807677 2.914456 2.757804 3.099829 2.933697 3.022684 2.902644 2.983741 2.930023 2.979163 2.834391 2.815811 2.586120 2.873916 2.814928 2.755571 2.803330 2.675218 2.791952 2.935728 2.648389 2.720591 2.798797 2.705622 2.791214 3.053163 2.906456 3.013756 2.849836 2.919339 3.190232 3.803369 3.646719 3.649923 3.250900 3.593562 4.816919 5.144151 5.229919 5.168361 57.404325 57.410082 57.414591 57.391356 57.404201 57.388196 57.389185 57.385383 57.380660 80.089503 80.074041 80.070171 80.052732 105.848242 105.843694 105.846047 105.842168 8.697123294993D+02 PT15185.800S Fri May 5 02:14:03 2017 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 37 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.449137 -0.188435 -0.410212 -0.180392 -0.499658 -0.405685 0.022391 -0.538970 -0.193461 -0.475344 -0.036097 -0.560432 -0.456516 0.253152 -0.433505 -0.627507 0.179162 0.285942 0.180029 0.251250 0.194844 0.265886 0.184852 0.223964 0.232969 0.259727 0.237352 0.273710 0.335953 0.274310 0.258785 0.255982 0.212711 0.238969 0.260387 0.186965 0.386056 0.00000 -14.03959 -14.00494 -13.97651 -10.02155 -10.00044 -9.95397 -9.94026 -9.93952 -9.92997 -9.92435 -9.90549 -9.89257 -0.98630 -0.95259 -0.92870 -0.90579 -0.90197 -0.81427 -0.80961 -0.77553 -0.70604 -0.67633 -0.67251 -0.62129 -0.60134 -0.55600 -0.54537 -0.53138 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-0.02156 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13232 0.85950 0.93112 0.94530 1.25014 0.99574 1.19669 0.48505 0.27735 0.44343 1.13252 0.85917 0.97407 0.85525 1.16817 1.17185 1.03835 0.41361 0.41213 0.21715 1.13233 0.85941 0.94519 0.89406 1.13915 1.19965 1.11156 0.30626 0.49898 0.34441 1.13248 0.85924 0.96678 0.86586 1.24540 1.03461 1.10981 0.40139 0.37699 0.29649 1.15929 0.83117 0.83138 0.76068 0.97002 1.13080 0.97998 0.22252 0.47429 0.20548 1.15923 0.83107 0.82793 0.72965 1.06842 1.03430 0.97315 0.29445 0.27613 0.19444 1.15941 0.83089 0.83914 0.72860 0.96421 0.84362 1.17812 0.12332 0.05150 0.30644 1.15926 0.83120 0.81672 0.82413 1.00551 0.96162 1.12745 0.25543 0.24658 0.49542 1.17440 0.81416 0.72970 0.56517 0.83386 0.81882 0.91415 0.06972 0.04321 0.16568 1.17428 0.81410 0.72295 0.65441 0.91398 0.86972 0.88786 0.15140 0.08396 0.18885 1.17450 0.81408 0.74230 0.54048 0.93128 0.73285 0.85487 0.18545 0.02833 0.04431 1.17430 0.81409 0.72806 0.65171 0.86402 0.91254 0.89433 0.10626 0.22057 0.17147 1.17433 0.81422 0.72760 0.66283 0.97579 0.77436 0.87645 0.27822 0.06456 0.11176 1.17460 0.81401 0.79202 0.26678 0.78958 0.80439 0.86834 0.09353 0.10549 0.03632 1.17432 0.81414 0.73731 0.64397 0.89427 0.81277 0.93865 0.12125 0.07370 0.20790 1.17430 0.81433 0.73723 0.68413 0.78917 0.95274 0.93338 0.08983 0.23033 0.19525 1.17466 0.81396 0.80800 0.23446 0.88526 0.73255 0.80594 0.10060 0.17025 0.05133 0.51808 0.22214 0.51249 0.26234 0.51257 0.25557 0.52041 0.26196 0.50599 0.23242 0.51314 0.29023 0.50942 0.18807 0.51586 0.25079 0.50262 0.22213 0.50293 0.24084 0.49196 0.22598 0.42293 0.16797 0.47332 0.14759 0.49743 0.19806 0.50940 0.25874 0.50874 0.27763 0.51135 0.25390 0.51069 0.23461 0.50979 0.29937 0.40942 0.19188 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 37 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.516632 -0.242256 -0.431003 -0.289057 -0.565604 -0.388774 -0.025243 -0.723318 -0.128878 -0.461507 -0.048452 -0.537357 -0.460127 0.254937 -0.418286 -0.600673 0.222998 0.259773 0.225172 0.231857 0.217629 0.261598 0.196637 0.302509 0.233349 0.275251 0.256234 0.282061 0.409095 0.379086 0.304508 0.231858 0.213630 0.234753 0.254702 0.190837 0.398695 0.00000 1.42958085e-01 -3.54939103e-01 -7.48298006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3634 -0.9022 -1.9020 2.1362 -77.4344 -111.2671 -107.4844 -1.3555 8.6094 11.9504 21.2943 -12.5385 -8.7558 -1.3555 8.6094 11.9504 -31.1790 27.4660 22.1981 -15.1089 0.5848 32.0782 3.0694 -10.2752 10.8370 20.7176 -2351.2670 -2142.5828 -698.1176 3.6450 173.3594 135.2140 -94.5500 167.0368 -26.1718 -707.7714 -509.3666 -435.8865 43.0567 70.0695 18.7922 0 -873.7574973 4.155E-9 8.878E-5 15.8317573,-9.3220472,-6.5097102,-1.0078156,6.4008542,8.8848537 C01 [X(C9H20N4O4)] 0.1429581 -0.3549391 -0.748298 @ 0.000049400 0.000287134 0.000215751 0.000008679 -0.000003594 -0.000070003 0.000414170 -0.000012245 -0.000182966 -0.000038081 -0.000058410 -0.000182411 -0.000008725 0.000059061 -0.000034585 -0.000077489 0.000038968 0.000022710 0.000024772 -0.000055621 -0.000105537 -0.000060434 0.000035390 -0.000033026 0.000012572 -0.000036569 -0.000036386 -0.000006562 0.000077399 0.000086872 -0.000043916 -0.000107914 0.000075285 0.000000447 -0.000030329 -0.000049124 0.000028831 -0.000050046 -0.000034029 0.000012837 0.000020527 0.000166498 0.000004295 -0.000078560 0.000007122 0.000089401 0.000028430 0.000009412 0.000025412 0.000087554 0.000358032 0.000001234 0.000012174 0.000019880 -0.000006192 -0.000004287 -0.000014110 -0.000006006 -0.000000188 -0.000012989 -0.000006022 0.000007109 -0.000021731 0.000002783 0.000006185 0.000011893 -0.000000896 0.000006478 0.000016996 0.000004173 0.000034424 -0.000011048 0.000002367 0.000006966 -0.000001488 0.000020264 -0.000004586 -0.000003540 0.000008589 -0.000013782 -0.000010948 0.000016528 0.000000841 0.000007200 -0.000114505 -0.000149130 -0.000297140 0.000017598 -0.000018092 0.000032984 -0.000009301 0.000015418 -0.000014616 0.000003482 0.000002894 0.000010286 -0.000019857 0.000004543 0.000005583 -0.000015911 -0.000019992 0.000017332 -0.000006393 -0.000012386 0.000001216 -0.000014286 -0.000001829 0.000004618 -0.000313261 -0.000073934 0.000046007 228.12069999999989 AuxInfo=1/0/N:16,10,12,13,15,9,11,14,17,8,5,6,7,1,2,3,4/CRV:8.3,9.3,15.1,17.1/rA:37OO1OO1NNNNCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s1s10;s9;s8s11;s2s6s12;s7;s7;s3s4s15;s9;s10;s10;s11;s12;s12;s13;s13;s5;s5;s6;s1;s8;s8;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036458 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.12069999999989 0 1 AuxInfo=1/0/N:16,10,12,13,15,9,11,14,17,8,5,6,7,1,2,3,4/CRV:8.3,9.3,15.1,17.1/rA:37OO1OO1NNNNCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s1s10;s9;s8s11;s2s6s12;s7;s7;s3s4s15;s9;s10;s10;s11;s12;s12;s13;s13;s5;s5;s6;s1;s8;s8;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14406.inp" -scrdir="/scratch/" chk=000036458-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 000036458 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000442 0.000122 0.079160 0.019270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.755728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.3758363029 210 488 210 67 67 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 37 37 37 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 0 228.12069999999989 AuxInfo=1/0/N:16,10,12,13,15,9,11,14,17,8,5,6,7,1,2,3,4/CRV:8.3,9.3,15.1,17.1/rA:37OO1OO1NNNNCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s1s10;s9;s8s11;s2s6s12;s7;s7;s3s4s15;s9;s10;s10;s11;s12;s12;s13;s13;s5;s5;s6;s1;s8;s8;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.009646 0.000000 2.516082 4.472724 0.000000 3.360967 3.973577 2.325639 0.000000 4.878378 4.327275 5.651911 6.547771 0.000000 4.791679 2.347561 3.244602 3.708456 4.793764 0.000000 5.197227 2.857253 3.301259 3.128549 6.083700 1.417216 0.000000 2.444747 4.547583 3.809900 2.885514 5.710627 5.275953 5.331928 0.000000 3.904582 3.044611 4.400684 5.111357 1.477656 3.522623 4.718165 4.568843 0.000000 2.472708 3.672541 3.172886 4.281780 2.577191 3.531278 4.540212 3.781928 1.569772 0.000000 1.491232 4.159391 3.270327 3.845414 3.585298 4.445782 5.120036 2.468210 2.647638 1.541491 0.000000 4.811076 2.446223 4.461308 5.164394 2.482690 2.471297 3.811270 5.426820 1.562561 2.553173 3.819579 0.000000 2.431276 3.494350 3.740082 3.291950 4.277707 4.446626 4.845620 1.497975 3.138069 2.643115 1.583288 4.093439 0.000000 4.696313 1.263793 3.880270 4.055404 3.818163 1.397976 2.463967 4.875465 2.534691 3.047495 3.938166 1.535224 3.764647 0.000000 4.686532 3.978741 2.409011 2.459566 6.700054 2.416427 1.487204 5.071650 5.315485 4.683847 5.041210 4.702530 4.931377 3.536008 0.000000 6.671005 3.718182 4.657664 4.414204 7.124034 2.415110 1.480137 6.733947 5.856870 5.876937 6.564224 4.691308 6.241737 3.408654 2.498177 0.000000 3.289723 3.924981 1.358945 1.264886 6.174158 2.936211 2.479682 3.666406 4.768972 3.851081 3.825369 4.624705 3.725701 3.616594 1.535085 3.821088 0.000000 4.082462 2.659423 4.783526 4.987446 2.081328 3.858368 4.864155 4.123856 1.105503 2.210732 2.692214 2.142101 2.629059 2.648063 5.544804 6.002791 4.912248 0.000000 2.806778 4.691715 3.627580 5.131281 2.615126 4.263496 5.341712 4.583407 2.194204 1.107288 2.168109 3.149194 3.571021 3.926748 5.367646 6.629019 4.571093 3.036356 0.000000 2.535897 3.401690 2.276845 3.619749 3.386009 2.674812 3.608218 3.901475 2.193559 1.103290 2.140406 2.496623 2.976317 2.593183 3.648738 4.955690 2.954555 2.826748 1.767056 0.000000 2.099738 5.016127 4.265151 4.862127 3.583975 5.459072 6.206708 2.982184 3.066845 2.194356 1.108107 4.476912 2.214907 4.837527 6.142208 7.637115 4.902600 3.068255 2.427655 3.053254 0.000000 5.803537 2.734049 5.541210 6.061495 2.613678 3.226161 4.497301 6.204324 2.170329 3.498917 4.682864 1.103266 4.803460 2.157883 5.575599 5.146998 5.605257 2.475739 4.033162 3.582950 5.219247 0.000000 5.025483 3.356703 4.410001 5.549716 2.812483 2.556824 3.973225 6.061140 2.202827 2.772945 4.242837 1.109205 4.816954 2.209186 4.716830 4.763180 4.781764 3.072618 3.039952 2.535938 4.890021 1.793144 0.000000 3.003529 2.459646 3.506808 2.835443 4.277804 3.554512 3.890205 2.138541 2.934027 2.708784 2.229338 3.488757 1.102920 2.849182 4.185247 5.230471 3.211572 2.397988 3.785985 2.744312 3.083197 4.177979 4.284687 0.000000 3.324422 3.803745 4.821904 4.291149 4.184952 5.173239 5.657888 2.158378 3.293983 3.207268 2.227583 4.404537 1.103284 4.252413 5.914857 6.979414 4.787101 2.517680 4.064716 3.776815 2.402389 4.907713 5.251007 1.783100 0.000000 4.987882 4.889846 6.172952 6.933333 1.024096 5.619529 6.835315 5.658426 2.118610 3.006433 3.618818 3.381645 4.264319 4.574051 7.391758 7.942542 6.703428 2.337534 3.009063 3.986159 3.327241 3.464607 3.811457 4.477213 3.958497 0.000000 5.087685 5.003420 5.735877 6.962148 1.025844 5.028033 6.377220 6.301482 2.114499 2.797433 3.985831 2.839107 4.945871 4.278264 6.894912 7.385793 6.430312 2.975954 2.447122 3.507477 3.963828 3.062479 2.758225 4.971718 4.989444 1.697402 0.000000 4.933745 3.251150 3.262519 4.306680 4.774470 1.032079 2.118631 5.852169 3.677411 3.556597 4.685790 2.586660 5.008284 2.100905 2.733591 2.884347 3.312977 4.272583 4.042184 2.641175 5.645616 3.394540 2.214252 4.254190 5.767490 5.677522 4.794057 0.000000 1.087273 5.112254 2.986816 3.035630 5.526031 5.216679 5.409284 1.546684 4.475151 3.242682 1.946330 5.386046 2.140965 5.054954 4.879462 6.878974 3.374126 4.395569 3.761548 3.306437 2.466583 6.320224 5.761786 2.829881 3.009034 5.540529 5.883779 5.537006 0.000000 2.869695 4.370514 3.504210 2.039148 6.255400 4.951721 4.749264 1.033437 4.969754 4.189920 3.114044 5.558551 2.106239 4.742367 4.396693 6.094389 3.043343 4.555733 5.060836 4.041373 3.835911 6.361296 6.168032 2.250848 2.891544 6.338270 6.829368 5.597537 2.019700 0.000000 3.244379 5.247540 4.813409 3.746077 6.279100 6.217842 6.251832 1.023657 5.258222 4.593299 3.182894 6.220708 2.143870 5.712425 6.028523 7.614906 4.638720 4.682962 5.349433 4.843886 3.409914 6.911365 6.923108 2.878082 2.335934 6.080719 6.931434 6.830941 2.278636 1.720052 0.000000 5.445846 4.621409 3.239625 2.675539 7.719125 3.334543 2.093015 5.519744 6.302932 5.692595 5.891339 5.681564 5.593067 4.392448 1.103138 2.631943 2.157310 6.424551 6.414189 4.691610 6.990381 6.490034 5.758368 4.834203 6.560196 8.381057 7.962199 3.734804 5.471050 4.695372 6.400989 0.000000 4.951586 4.725216 2.467979 3.320007 6.888509 2.734929 2.177358 5.792256 5.615638 4.879769 5.419725 4.944174 5.605569 4.026105 1.114739 2.901478 2.172308 6.040213 5.361076 3.782130 6.481428 5.856428 4.702467 4.953288 6.618298 7.643979 6.918489 2.620649 5.331430 5.207722 6.784964 1.806549 0.000000 7.131411 4.344087 5.082347 4.439220 8.041379 3.344085 2.110126 6.952573 6.710645 6.644707 7.144240 5.651432 6.665326 4.264179 2.727025 1.103523 4.045478 6.751054 7.447305 5.715838 8.236663 6.112935 5.798916 5.659213 7.418758 8.807171 8.355159 3.881403 7.200762 6.188282 7.779135 2.391567 3.265440 0.000000 7.149613 3.391386 5.382139 5.042735 6.934721 2.620531 2.108490 7.058563 5.751279 6.062102 6.818849 4.470205 6.401581 3.232730 3.427025 1.101363 4.570343 5.811396 6.855414 5.268506 7.843106 4.696682 4.662596 5.334631 6.995432 7.753789 7.267275 3.188908 7.349766 6.492475 7.886847 3.627379 3.886478 1.786824 0.000000 7.112686 4.552179 4.920557 5.111513 7.462641 2.806932 2.182173 7.496487 6.293033 6.248831 7.088653 5.038902 6.980374 3.988166 2.849440 1.116865 4.304175 6.609261 6.853971 5.268155 8.149808 5.509005 4.864168 6.025042 7.764783 8.351241 7.579487 2.877888 7.448184 6.889667 8.427122 3.044011 2.814808 1.803574 1.805168 0.000000 1.425613 4.655532 1.101182 2.558633 5.276742 3.884430 4.116244 3.074080 4.108437 2.700291 2.406817 4.554870 3.064846 4.177774 3.395059 5.549649 2.078236 4.424126 3.117381 2.143430 3.312746 5.628984 4.616919 3.148696 4.126396 5.638812 5.404500 3.960451 1.996057 3.022314 4.039411 4.178161 3.563193 5.985327 6.167437 5.900255 0.000000 C9H20N4O4 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 0 228.12069999999989 AuxInfo=1/0/N:16,10,12,13,15,9,11,14,17,8,5,6,7,1,2,3,4/CRV:8.3,9.3,15.1,17.1/rA:37OO1OO1NNNNCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s1s10;s9;s8s11;s2s6s12;s7;s7;s3s4s15;s9;s10;s10;s11;s12;s12;s13;s13;s5;s5;s6;s1;s8;s8;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5255987 0.4130680 0.2875132 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= 10153 NPrTT= 51138 LenC2= 9424 LenP2D= 30613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.69D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -873.340252857314 -873.121877299132 0.218375558182 -873.564518350494 -0.442641051362 -873.608260995589 -0.043742645095 -873.742390150521 -0.134129154932 -873.754032118530 -0.011641968009 -873.757261182925 -0.003229064394 -873.757615601554 -0.000354418629 -873.757627310254 -0.000011708700 -873.757383900952 0.000243409302 -873.757384081336 -0.000000180385 -873.757384333656 -0.000000252320 -873.757384543697 -0.000000210041 -873.757384616470 -0.000000072773 -873.757384618715 -0.000000002245 -873.757384619116 -0.000000000401 -873.757384619212 -0.000000000096 -873.757384619240 -0.000000000028 -873.757384619 18 8.697128684991e+02 -4.857740005920e+03 1.707893916499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140775. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 1.76D+02 5.23D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 6.32D+01 1.32D+00. 111 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 1.29D-01 2.47D-02. 111 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 5.02D-05 4.26D-04. 63 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 3.25D-09 4.89D-06. 3 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 1.88D-13 3.40D-08. 1 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.65D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 511 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.530 -6.596 134.314 -3.691 -8.288 124.281 230.013 -14.496 202.834 -9.795 -22.802 261.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2863.500S Fri May 5 02:26:12 2017 -18.76796 -18.75641 -18.74653 -18.72990 -14.05201 -14.03957 -14.00494 -13.97652 -10.02156 -10.00043 -9.95396 -9.94026 -9.93951 -9.92998 -9.92434 -9.90549 -9.89255 -0.98630 -0.95259 -0.92870 -0.90579 -0.90198 -0.81427 -0.80961 -0.77553 -0.70603 -0.67633 -0.67251 -0.62129 -0.60134 -0.55600 -0.54537 -0.53137 -0.51050 -0.47915 -0.47167 -0.46403 -0.44578 -0.44278 -0.43217 -0.42423 -0.42182 -0.41191 -0.40178 -0.39090 -0.38501 -0.37003 -0.36496 -0.36267 -0.35587 -0.34876 -0.34352 -0.34110 -0.33641 -0.31716 -0.31263 -0.30065 -0.29126 -0.27687 -0.25136 -0.23258 -0.22695 -0.22458 -0.21518 -0.19896 -0.18682 -0.18093 -0.04503 -0.02624 0.03589 0.04747 0.05964 0.07443 0.08751 0.09292 0.10043 0.10441 0.10641 0.10916 0.11679 0.12136 0.13312 0.13605 0.14116 0.14899 0.15330 0.16142 0.16528 0.17363 0.17413 0.17631 0.18121 0.18573 0.19244 0.19975 0.20064 0.21864 0.22330 0.22817 0.23942 0.25062 0.25943 0.26865 0.27089 0.28066 0.29837 0.30848 0.31321 0.31522 0.32504 0.33264 0.34626 0.35662 0.36608 0.37696 0.38064 0.38493 0.39112 0.39574 0.41127 0.42088 0.42836 0.43949 0.45054 0.46118 0.47653 0.47796 0.48569 0.49618 0.50561 0.50889 0.52003 0.52448 0.55455 0.56906 0.57655 0.61867 0.63750 0.63926 0.65359 0.67151 0.68023 0.68106 0.72370 0.73061 0.76581 0.76946 0.77998 0.79881 0.81429 0.83411 0.83727 0.87900 0.88967 0.89806 0.90156 0.92746 0.93355 0.94268 0.95347 0.96045 0.96694 0.97506 0.99311 1.01464 1.02832 1.03402 1.03794 1.04924 1.05713 1.08371 1.10447 1.12684 1.13457 1.14752 1.15277 1.17660 1.19491 1.21612 1.24477 1.25488 1.31639 1.35049 1.38773 1.41169 1.44759 1.47775 1.49085 1.52199 1.68866 1.72122 1.77975 1.84304 22.41465 22.44199 22.48588 22.54983 22.59595 22.60022 22.61730 22.65495 22.68196 31.46813 31.47303 31.48867 31.49652 41.51949 41.55386 41.57647 41.59491 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 37 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.516674 -0.242487 -0.430968 -0.289036 -0.565671 -0.389052 -0.025300 -0.723208 -0.128591 -0.461326 -0.048228 -0.537565 -0.460361 0.255669 -0.418268 -0.600557 0.222835 0.259673 0.225099 0.231783 0.217585 0.261613 0.196608 0.302473 0.233408 0.275260 0.256233 0.282065 0.409060 0.379073 0.304491 0.231854 0.213606 0.234754 0.254649 0.190801 0.398698 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 O O O O N N N N C C C C C C C C C -0.107614 -0.242487 -0.032270 -0.289036 -0.034178 -0.106987 -0.025300 -0.039644 0.131083 -0.004444 0.169357 -0.079344 0.075521 0.255669 0.027192 0.079647 0.222835 0.00000 -3.34387727e-01 3.90332819e-01 -6.64888852e-01 1.59530162e+02 -6.59618443e+00 1.34313866e+02 -3.69126194e+00 -8.28810955e+00 1.24280815e+02 -17.6427 -14.8481 -8.6484 0.0004 0.0008 0.0009 39.7973 53.7180 73.4850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5127 53.6987 73.3041 80.0756 114.1920 125.8121 131.9446 137.0948 142.0178 155.4492 171.6512 179.8157 201.8535 233.6572 251.4448 257.8117 324.6482 343.1201 349.0569 386.1487 392.6249 408.1126 426.0267 441.7931 464.9387 484.2224 495.9827 555.2026 581.4059 594.7307 602.8649 630.7800 700.0674 731.6971 782.3376 837.5311 847.9133 868.2900 886.8802 913.5130 926.5636 940.6340 961.6828 973.9473 974.7294 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