Gaussian 09 GINC-KIMIK2110 CBGUSER 000001228 EM64L-G09RevD.01 11-Apr-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 235.06976099999986 0 1 AuxInfo=1/0/N:14,13,12,10,15,9,11,16,8,7,2,3,4,5,6,1/E:(13,14)/CRV:8.3,12.1,15.1,16.4/rA:33P4OO1OOO1NNCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s7;s8s10;s12;s1s14;s2s3s11;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17555.inp" -scrdir="/scratch/" chk=000001228.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 000001228 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 31 16 16 16 16 16 14 14 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 30.9737634 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 4 5 6 15 16 31 16 32 33 9 10 12 11 13 28 11 17 18 13 19 20 16 21 14 22 23 24 25 15 26 27 29 30 1.6099 1.6099 1.4883 1.8067 1.3556 0.9809 1.2219 0.9808 0.9808 1.4689 1.4687 1.4617 1.4619 1.463 1.0211 1.5321 1.0996 1.0976 1.5305 1.0931 1.0982 1.4959 1.0972 1.5275 1.0971 1.0979 1.0957 1.0973 1.5236 1.093 1.0967 1.0958 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 16 1 1 9 9 10 11 11 13 7 7 7 11 11 17 7 7 7 13 13 19 8 8 8 9 9 16 7 7 7 14 14 22 8 8 8 10 10 24 12 12 12 15 15 26 1 1 1 14 14 29 2 2 3 1 1 1 1 1 1 2 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 5 6 15 6 15 15 31 32 33 10 12 12 13 28 28 11 17 18 17 18 18 13 19 20 19 20 20 9 16 21 16 21 21 14 22 23 22 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 29 30 29 30 30 3 11 11 103.9933 116.2162 102.4538 116.1976 102.4587 113.6656 111.9377 119.1679 119.1743 110.3732 110.8202 110.8062 110.5656 109.1279 108.1925 110.5425 110.9155 109.0482 110.3805 109.1615 106.6926 110.7855 112.074 111.2035 104.626 109.9482 107.9702 111.5156 106.3044 109.3224 110.0196 111.4576 108.0317 110.2082 109.6036 111.1626 108.6184 109.8694 107.2998 111.4349 108.899 109.6359 109.6124 110.4916 106.6367 112.0426 112.3541 110.4421 105.313 109.3781 107.0635 113.6626 107.7644 108.2814 109.8045 109.8659 107.2406 124.2673 110.6776 125.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 15 4 6 15 4 4 4 5 5 5 6 6 6 31 31 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 13 13 13 28 28 28 11 11 11 28 28 28 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 9 9 21 21 7 7 7 22 22 22 23 23 23 12 12 12 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 4 4 4 5 5 5 15 15 15 15 15 15 15 15 15 16 16 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 32 32 32 33 33 33 14 29 30 14 29 30 14 29 30 3 11 11 17 18 11 17 18 13 19 20 13 19 20 14 22 23 14 22 23 9 16 21 9 16 21 10 24 25 10 24 25 8 16 21 8 16 21 8 16 21 8 24 25 8 24 25 8 24 25 2 3 2 3 2 3 15 26 27 15 26 27 15 26 27 1 29 30 1 29 30 1 29 30 -75.2931 53.7459 178.2839 75.32 -53.7303 -178.2606 173.7926 -64.2817 51.4152 66.1907 -171.8836 -56.1868 -59.9986 61.9272 177.624 0.004 179.8873 56.8332 -65.9423 176.847 179.9672 57.1918 -60.019 -56.837 -173.2846 65.7564 -179.9792 63.5731 -57.3858 178.0974 58.6098 -59.8391 -59.0189 -178.5066 63.0446 55.8226 175.7376 -67.8821 -63.0638 56.8512 173.2315 -55.6382 -176.6726 67.0032 63.8141 -57.2203 -173.5445 -56.7398 -174.4381 65.7471 66.3469 -51.3513 -171.1662 -176.6856 65.6161 -54.1987 56.5115 177.1283 -65.6373 177.4744 -61.9088 55.3256 -66.8088 53.808 171.0424 178.26 -1.8578 -60.8579 119.0243 61.0164 -119.1014 179.7151 61.3835 -58.0806 -60.2009 -178.5325 62.0034 56.8903 -61.4413 179.0946 179.649 58.862 -58.8525 -57.9196 -178.7066 63.579 56.8399 -63.9471 178.3384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44937 LenC2= 7669 LenP2D= 24639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.05D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00271 0.00360 0.00466 0.00662 0.00702 0.00873 0.01035 0.01077 0.01849 0.02268 0.02490 0.02840 0.03261 0.03820 0.03849 0.04057 0.04368 0.04436 0.04631 0.04831 0.04938 0.04959 0.05488 0.05600 0.05708 0.06038 0.06135 0.06597 0.07170 0.07979 0.08127 0.08567 0.08830 0.08991 0.09412 0.09476 0.09523 0.09773 0.10193 0.11116 0.12010 0.12423 0.12637 0.12885 0.14206 0.14877 0.15441 0.15998 0.16061 0.17527 0.17723 0.19334 0.20505 0.21339 0.21671 0.21882 0.23619 0.24350 0.25272 0.25551 0.27847 0.29218 0.30187 0.30302 0.32225 0.33020 0.33571 0.33806 0.33920 0.33969 0.33991 0.34017 0.34031 0.34055 0.34117 0.34166 0.34173 0.34388 0.34494 0.34828 0.35493 0.36784 0.37136 0.39689 0.44378 0.49208 0.50971 0.51224 0.51272 0.51768 0.70405 0.91891 RFO step: Lambda=-2.86032426D-08. 1 2 3 0.00151777 0.00000134 0.00000000 0.00000088 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.28308 3.28559 3.01496 3.49860 2.64316 1.88182 2.36316 1.87286 1.87243 2.80254 2.80872 2.80140 2.77699 2.78833 1.94301 2.96231 2.12057 2.08765 2.92697 2.08734 2.12078 2.87004 2.09024 2.92025 2.09315 2.11872 2.08725 2.09208 2.91421 2.08747 2.08916 2.08796 2.08654 1.84308 1.98674 1.74501 1.97846 1.74997 2.12306 1.90995 1.99208 1.99044 1.93514 1.96284 1.98323 1.97010 1.95764 2.01017 1.90295 1.95521 1.90350 1.89846 1.90951 1.89384 1.91201 1.90622 1.93791 1.91017 1.91545 1.88170 1.97618 1.90866 1.91252 1.90367 1.86015 1.90103 1.96103 1.87854 1.95028 1.89500 1.91209 1.86319 1.97662 1.89714 1.89415 1.92460 1.88613 1.88279 1.92803 1.93179 1.89343 1.90365 1.93414 1.87218 1.97052 1.84770 1.85007 1.95145 1.95241 1.88486 2.13853 1.94531 2.19858 -1.73100 0.45037 2.74209 1.71953 -0.46698 -2.75721 2.98616 -1.15655 0.84286 1.10082 -3.04189 -1.04249 -1.09472 1.04576 3.04516 -0.00029 3.10160 1.04035 -1.06190 3.12446 -3.00088 1.18006 -0.91676 -1.04764 -3.13962 1.07080 3.00464 0.91266 -1.16010 2.74493 0.65955 -1.38068 -1.32174 2.87606 0.83583 0.85838 2.98502 -1.21557 -1.44721 0.67943 2.76203 -0.86047 -3.00590 1.23391 1.41895 -0.72648 -2.76985 -0.94356 -3.07299 1.16039 1.19322 -0.93621 -2.98602 -3.02393 1.12982 -0.91999 0.94566 3.07583 -1.15329 3.03521 -1.11781 0.93626 -1.18627 0.94390 2.99796 2.78971 -0.39325 -1.32376 1.77647 0.70003 -2.48293 -3.13775 1.03515 -1.01451 -1.06200 3.11090 1.06124 0.96671 -1.14358 3.08994 3.07852 0.99710 -1.11951 -1.07770 3.12407 1.00745 0.97951 -1.10190 3.06467 -0.00003 -0.00005 0.00011 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00010 0.00013 0.00007 -0.00013 0.00000 0.00009 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 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0.00009 0.00000 0.00003 0.00005 0.00002 0.00005 0.00006 0.00001 0.00003 0.00003 0.00001 0.00004 0.00003 0.00001 0.00003 0.00003 -0.00027 -0.00026 -0.00033 -0.00031 -0.00038 -0.00037 0.00013 0.00017 0.00011 0.00022 0.00026 0.00020 0.00019 0.00023 0.00017 0.00096 0.00090 0.00087 0.00089 0.00083 0.00080 0.00092 0.00086 0.00083 -0.00001 -0.00006 0.00006 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 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0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00004 -0.00007 0.00005 -0.00003 0.00003 0.00002 0.00011 0.00013 0.00001 -0.00006 0.00006 0.00007 0.00006 0.00005 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00005 -0.00007 0.00005 0.00002 0.00000 0.00000 0.00004 -0.00007 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00004 -0.00003 0.00003 0.00001 -0.00003 0.00005 0.00007 0.00001 -0.00012 0.00000 -0.00001 0.00005 -0.00001 0.00011 -0.00010 -0.00003 0.00002 0.00003 -0.00028 -0.00032 -0.00037 -0.00010 -0.00005 -0.00005 -0.00002 0.00003 0.00003 -0.00008 -0.00003 -0.00003 -0.00005 -0.00007 0.00003 0.00006 0.00003 0.00007 0.00010 0.00007 0.00000 0.00004 0.00001 0.00002 0.00006 0.00004 0.00074 0.00068 0.00067 0.00075 0.00070 0.00068 -0.00004 -0.00012 0.00000 -0.00023 -0.00031 -0.00019 0.00009 0.00003 0.00003 0.00030 0.00023 0.00024 0.00000 0.00005 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00010 -0.00004 -0.00005 -0.00008 -0.00002 -0.00003 -0.00013 -0.00007 -0.00007 -0.00026 -0.00029 -0.00032 -0.00034 -0.00039 -0.00042 0.00082 0.00085 0.00079 0.00086 0.00088 0.00082 0.00085 0.00088 0.00082 0.00139 0.00133 0.00127 0.00134 0.00128 0.00123 0.00139 0.00133 0.00128 3.28298 3.28543 3.01516 3.49868 2.64306 1.88182 2.36321 1.87284 1.87241 2.80253 2.80875 2.80140 2.77696 2.78828 1.94299 2.96236 2.12055 2.08766 2.92696 2.08733 2.12077 2.86997 2.09024 2.92024 2.09316 2.11872 2.08726 2.09208 2.91417 2.08747 2.08915 2.08794 2.08655 1.84303 1.98678 1.74495 1.97851 1.74995 2.12309 1.90997 1.99219 1.99057 1.93515 1.96278 1.98330 1.97018 1.95770 2.01021 1.90292 1.95520 1.90354 1.89846 1.90951 1.89385 1.91203 1.90625 1.93792 1.91011 1.91544 1.88170 1.97617 1.90866 1.91260 1.90362 1.86008 1.90108 1.96105 1.87854 1.95028 1.89504 1.91203 1.86320 1.97661 1.89717 1.89413 1.92463 1.88610 1.88278 1.92799 1.93176 1.89346 1.90367 1.93411 1.87223 1.97059 1.84771 1.84995 1.95145 1.95240 1.88491 2.13852 1.94542 2.19848 -1.73103 0.45039 2.74212 1.71925 -0.46730 -2.75758 2.98606 -1.15659 0.84281 1.10079 -3.04187 -1.04246 -1.09480 1.04573 3.04513 -0.00034 3.10152 1.04037 -1.06184 3.12449 -3.00081 1.18016 -0.91669 -1.04764 -3.13957 1.07082 3.00466 0.91273 -1.16007 2.74566 0.66023 -1.38001 -1.32099 2.87676 0.83652 0.85833 2.98490 -1.21558 -1.44744 0.67913 2.76183 -0.86038 -3.00586 1.23395 1.41925 -0.72624 -2.76962 -0.94355 -3.07294 1.16044 1.19319 -0.93620 -2.98601 -3.02396 1.12984 -0.91997 0.94556 3.07579 -1.15334 3.03513 -1.11783 0.93623 -1.18640 0.94383 2.99789 2.78945 -0.39354 -1.32407 1.77613 0.69964 -2.48335 -3.13693 1.03599 -1.01372 -1.06114 3.11178 1.06206 0.96756 -1.14271 3.09076 3.07991 0.99843 -1.11824 -1.07636 3.12535 1.00868 0.98091 -1.10057 3.06595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000010 0.009720 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.967944e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 4 5 6 15 16 31 16 32 33 9 10 12 11 13 28 11 17 18 13 19 20 16 21 14 22 23 24 25 15 26 27 29 30 1.7373 1.7387 1.5955 1.8514 1.3987 0.9958 1.2505 0.9911 0.9908 1.483 1.4863 1.4824 1.4695 1.4755 1.0282 1.5676 1.1222 1.1047 1.5489 1.1046 1.1223 1.5188 1.1061 1.5453 1.1076 1.1212 1.1045 1.1071 1.5421 1.1046 1.1055 1.1049 1.1042 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 16 1 1 9 9 10 11 11 13 7 7 7 11 11 17 7 7 7 13 13 19 8 8 8 9 9 16 7 7 7 14 14 22 8 8 8 10 10 24 12 12 12 15 15 26 1 1 1 14 14 29 2 2 3 1 1 1 1 1 1 2 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 5 6 15 6 15 15 31 32 33 10 12 12 13 28 28 11 17 18 17 18 18 13 19 20 19 20 20 9 16 21 16 21 21 14 22 23 22 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 29 30 29 30 30 3 11 11 105.6009 113.8319 99.982 113.3575 100.266 121.6424 109.4323 114.1378 114.0435 110.8753 112.4622 113.6309 112.8787 112.1645 115.174 109.0312 112.0255 109.0625 108.7736 109.4069 108.509 109.5499 109.2183 111.034 109.4449 109.7469 107.8135 113.2267 109.358 109.5794 109.0724 106.5785 108.9208 112.3585 107.6326 111.7428 108.5758 109.5549 106.753 113.2517 108.6981 108.5269 110.2713 108.0672 107.8757 110.468 110.6832 108.4856 109.0712 110.8179 107.2679 112.9027 105.8657 106.0012 111.8097 111.8651 107.9945 122.5287 111.4582 125.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 15 4 6 15 4 4 4 5 5 5 6 6 6 31 31 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 13 13 13 28 28 28 11 11 11 28 28 28 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 9 9 21 21 7 7 7 22 22 22 23 23 23 12 12 12 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 4 4 4 5 5 5 15 15 15 15 15 15 15 15 15 16 16 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 32 32 32 33 33 33 14 29 30 14 29 30 14 29 30 3 11 11 17 18 11 17 18 13 19 20 13 19 20 14 22 23 14 22 23 9 16 21 9 16 21 10 24 25 10 24 25 8 16 21 8 16 21 8 16 21 8 24 25 8 24 25 8 24 25 2 3 2 3 2 3 15 26 27 15 26 27 15 26 27 1 29 30 1 29 30 1 29 -99.1789 25.8045 157.1101 98.522 -26.7559 -157.9766 171.0944 -66.2653 48.2923 63.0721 -174.2876 -59.7301 -62.7227 59.9175 174.4751 -0.0167 177.7083 59.6075 -60.8422 179.0185 -171.9378 67.6125 -52.5267 -60.0255 -179.8867 61.3525 172.153 52.2918 -66.4689 157.2727 37.7893 -79.1074 -75.7302 164.7863 47.8897 49.1813 171.0291 -69.6471 -82.919 38.9287 158.2525 -49.3013 -172.2252 70.6979 81.2999 -41.624 -158.7009 -54.0618 -176.0693 66.4853 68.3664 -53.6411 -171.0866 -173.2587 64.7338 -52.7116 54.1824 176.2321 -66.0787 173.9048 -64.0455 53.6437 -67.9683 54.0813 171.7706 159.8387 -22.5313 -75.8458 101.7842 40.1088 -142.2612 -179.7798 59.3095 -58.1271 -60.848 178.2413 60.8047 55.3881 -65.5226 177.0408 176.3862 57.1298 -64.1433 -61.7478 178.9958 57.7227 56.122 -63.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.06976099999986 AuxInfo=1/0/N:14,13,12,10,15,9,11,16,8,7,2,3,4,5,6,1/E:(13,14)/CRV:8.3,12.1,15.1,16.4/rA:33P4OO1OOO1NNCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s7;s8s10;s12;s1s14;s2s3s11;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.251940 0.000000 9.843730 2.279470 0.000000 1.609863 10.254936 10.927755 0.000000 1.609925 9.631011 9.851091 2.537113 0.000000 1.488281 9.533903 10.271302 2.631252 2.631041 0.000000 5.242722 4.235319 4.672214 6.454638 5.455445 5.600643 0.000000 7.850801 3.580846 2.639372 9.123561 7.683916 8.192969 2.892271 0.000000 6.533211 2.854495 3.446881 7.603791 6.794473 6.944409 1.468891 2.475348 0.000000 5.435966 5.018050 4.781008 6.731587 5.211835 5.888797 1.468659 2.473681 2.411775 0.000000 7.706059 2.346797 2.414697 8.908414 7.837287 7.979697 2.466679 1.461860 1.532132 2.851670 0.000000 4.170351 5.137244 5.790289 5.191558 4.586130 4.738810 1.461652 4.249905 2.412533 2.412139 3.771739 0.000000 6.804305 4.743272 4.096317 8.178990 6.517990 7.084370 2.468726 1.462971 2.855553 1.530469 2.404132 3.772279 0.000000 2.791944 6.524835 7.072735 4.053054 3.208644 3.316151 2.451931 5.152029 3.765734 2.866785 4.917524 1.527452 4.271683 0.000000 1.806702 7.617711 8.294756 2.666515 2.666651 2.763652 3.812018 6.556466 4.942149 4.270983 6.252320 2.530043 5.738578 1.523565 0.000000 8.986439 1.355560 1.221940 10.080563 9.146007 9.331582 3.777293 2.367008 2.480831 4.188298 1.495934 4.891434 3.687761 6.200310 7.420831 0.000000 6.753667 3.118722 3.366897 7.676981 6.907139 7.376743 2.126004 2.792063 1.099573 2.725318 2.174830 2.658906 3.305985 4.090079 5.085226 2.668255 0.000000 6.710790 2.581573 3.884147 7.688854 7.213062 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|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 0.74219 1.22741 0.95234 1.02845 1.05064 0.10320 1.83340 1.82927 1.83428 0.16447 0.16639 0.16458 0.60967 0.54886 0.60437 0.39001 0.30716 0.14438 1.13228 0.85944 0.95106 0.86803 1.16073 1.07040 1.24971 0.36591 0.26542 0.47878 1.13249 0.85919 0.97704 0.83624 1.13466 1.23050 1.03070 0.29556 0.39201 0.31235 1.13217 0.85965 0.92267 0.94200 1.02020 1.23674 1.25607 0.27233 0.51965 0.52534 1.13217 0.85966 0.92097 0.94479 1.16923 1.08293 1.26225 0.46012 0.33108 0.53129 1.13252 0.85918 0.95273 0.98918 1.19160 1.18840 1.02049 0.48455 0.47630 0.32285 1.15938 0.83083 0.83256 0.75565 0.90317 0.90649 1.21471 0.04619 0.01496 0.36821 1.15939 0.83087 0.84432 0.74945 1.09532 0.96148 0.99211 0.31103 0.14902 0.13611 1.17428 0.81411 0.73254 0.61500 0.82029 0.91473 0.92461 0.04421 0.17798 0.19481 1.17425 0.81417 0.73114 0.60523 0.93658 0.82031 0.90998 0.13635 0.05859 0.17414 1.17423 0.81401 0.73391 0.56785 0.87880 0.82609 0.94423 0.05792 0.02272 0.21273 1.17430 0.81413 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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 0 235.06976099999986 AuxInfo=1/0/N:14,13,12,10,15,9,11,16,8,7,2,3,4,5,6,1/E:(13,14)/CRV:8.3,12.1,15.1,16.4/rA:33P4OO1OOO1NNCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s7;s8s10;s12;s1s14;s2s3s11;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.236739 0.000000 9.954003 2.324061 0.000000 1.737330 10.376358 11.072000 0.000000 1.738660 9.781375 10.153483 2.768746 0.000000 1.595451 9.466458 10.458672 2.793514 2.787105 0.000000 5.347923 4.402204 4.655549 6.601917 5.531690 5.938456 0.000000 8.105139 3.652833 2.804271 9.437593 7.990347 8.588869 2.913331 0.000000 6.586158 3.067807 3.388168 7.712784 6.933955 7.130138 1.483043 2.536487 0.000000 5.855356 5.197960 4.816032 7.126586 5.586934 6.587509 1.486311 2.525990 2.445291 0.000000 7.742040 2.411891 2.470125 9.023893 7.945544 8.124628 2.484533 1.469520 1.567588 2.900348 0.000000 4.217782 5.374163 5.804227 5.276902 4.632946 5.011040 1.482439 4.351691 2.465164 2.484583 3.827501 0.000000 7.114437 4.852664 4.236644 8.511076 6.784297 7.638694 2.479691 1.475519 2.906201 1.548883 2.454107 3.828365 0.000000 2.833370 6.597340 7.141018 4.162390 3.220083 3.592870 2.515662 5.313989 3.806227 3.169413 4.941841 1.545329 4.455543 0.000000 1.851378 7.709429 8.335517 2.749725 2.756425 3.012019 3.865635 6.735819 4.971331 4.532669 6.280532 2.536316 5.923763 1.542136 0.000000 9.027509 1.398700 1.250529 10.203291 9.338356 9.416305 3.811921 2.438381 2.513936 4.258685 1.518760 4.976767 3.772884 6.246759 7.465662 0.000000 7.039422 3.417071 3.201724 7.991858 7.326962 7.776107 2.169532 2.861108 1.122156 2.743163 2.202003 2.824116 3.334123 4.316373 5.305079 2.694735 0.000000 6.541691 2.805493 3.816801 7.601918 7.157980 6.953633 2.118969 3.467743 1.104734 3.398816 2.197412 2.652510 3.894691 3.939777 4.932693 2.789043 1.807417 0.000000 5.200502 6.192481 5.902207 6.532480 4.696339 5.957730 2.123680 3.460675 3.399297 1.104572 3.893478 2.678305 2.181331 2.798017 4.132390 5.313750 3.750483 4.225837 0.000000 6.312558 5.484993 4.748801 7.383737 5.990900 7.244464 2.160094 2.860444 2.733187 1.122271 3.329771 2.823614 2.198439 3.723772 4.859035 4.431818 2.551196 3.741680 1.799451 0.000000 7.608703 2.532529 3.258259 8.999599 7.887780 7.775424 2.739542 2.114799 2.161082 3.338496 1.106107 4.056549 2.788424 4.925825 6.312467 2.149317 3.084669 2.436155 4.146559 4.036897 0.000000 4.475946 5.040640 5.831717 5.390514 5.248742 5.114420 2.102209 4.831455 2.528298 3.401272 3.985510 1.107648 4.580088 2.169209 2.766405 4.919374 2.914788 2.239719 3.732445 3.712247 4.137549 0.000000 4.511568 5.887800 5.990900 5.296977 4.766833 5.580767 2.164731 4.692763 2.914914 2.693451 4.337951 1.121176 4.179121 2.192009 2.742342 5.355561 2.836340 3.248153 2.888434 2.576180 4.796093 1.788811 0.000000 7.711701 5.730113 4.749130 9.079261 7.153178 8.315663 3.439637 2.107621 3.887102 2.191910 3.391034 4.659760 1.104526 5.189461 6.605188 4.531086 4.117239 4.926620 2.549597 2.498944 3.793957 5.508812 4.838276 0.000000 6.937449 5.062517 4.836265 8.466176 6.631288 7.245401 2.753932 2.107343 3.352853 2.165241 2.783661 4.080238 1.107083 4.418919 5.952145 4.185528 4.048984 4.154079 2.449534 3.095690 2.664036 4.780408 4.662263 1.787818 0.000000 3.032479 7.119952 7.384967 4.426163 2.779046 3.888034 2.783587 5.247989 4.228854 2.887577 5.182977 2.194110 4.145411 1.104639 2.170628 6.583709 4.683735 4.605864 2.169295 3.444030 5.211873 3.094506 2.572749 4.689441 4.106343 0.000000 3.010559 6.422907 7.239872 4.535358 3.588786 3.242037 2.740692 5.385054 3.956030 3.573218 4.894503 2.166476 4.578948 1.105537 2.193678 6.222745 4.699791 3.936151 3.244583 4.354178 4.632179 2.486854 3.096143 5.408655 4.291932 1.779734 0.000000 8.728117 3.905887 2.425633 9.958823 8.562512 9.341564 3.514580 1.028198 2.961833 2.977035 2.087283 4.834382 2.127211 5.927884 7.265791 2.531929 2.893992 3.932141 3.954891 2.921189 2.966590 5.316107 4.960540 2.375744 2.986072 5.836221 6.142251 0.000000 2.401428 7.515760 8.374308 2.935690 3.707132 3.235737 4.173062 7.085041 5.027274 5.112863 6.412674 2.784124 6.465991 2.205690 1.104899 7.456108 5.359670 4.753542 4.903156 5.425254 6.413455 2.555789 3.059123 7.253844 6.496652 3.104259 2.581400 7.614160 0.000000 2.402861 8.145685 8.526549 2.770182 2.881324 3.846787 4.214912 6.985476 5.272248 4.661010 6.648783 2.840902 6.158490 2.205814 1.104150 7.783082 5.386166 5.354999 4.254699 4.741654 6.847850 3.199061 2.588119 6.722387 6.356142 2.520574 3.119991 7.380740 1.787096 0.000000 10.136313 0.995816 2.405201 11.212513 10.708996 10.388391 5.309440 4.381350 3.909848 6.054322 3.279702 6.227828 5.681159 7.510388 8.565037 1.968449 4.061818 3.633526 7.083330 6.232700 3.488961 5.845550 6.655018 6.484120 5.956260 8.048171 7.372704 4.460248 8.321603 8.956304 0.000000 2.325674 11.172784 11.962158 0.991074 3.304331 2.887920 7.469228 10.302968 8.586157 8.015920 9.866921 6.174464 9.357811 4.995344 3.640054 11.055966 8.914348 8.427496 7.387972 8.323873 9.776041 6.239960 6.258618 9.930746 9.242857 5.248435 5.230166 10.862569 3.734034 3.755387 12.014903 0.000000 2.325621 10.460631 10.861453 3.298110 0.990846 2.880505 6.248073 8.578638 7.683105 6.242671 8.588560 5.468391 7.311213 3.997008 3.647764 10.023235 8.145564 7.913160 5.285436 6.724645 8.447894 6.085188 5.682753 7.630188 7.046250 3.493766 4.175862 9.198372 4.537513 3.861810 11.410451 3.581436 0.000000 1.1910520 0.1366036 0.1298333 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9045 NPrTT= 44937 LenC2= 7597 LenP2D= 24259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.16D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1140.21305229032 -1140.39564678565 -0.182594495329 -1140.51548131780 -0.119834532144 -1139.48814358499 1.027337732804 -1140.72879560558 -1.240652020583 -1140.79737789926 -0.068582293684 -1140.80417685267 -0.006798953408 -1140.80615473850 -0.001977885829 -1140.80623085107 -0.000076112573 -1140.80623377248 -0.000002921410 -1140.80608650512 0.000147267359 -1140.80608655992 -0.000000054798 -1140.80608675249 -0.000000192569 -1140.80608686428 -0.000000111791 -1140.80608689240 -0.000000028122 -1140.80608689302 -0.000000000624 -1140.80608689328 -0.000000000253 -1140.80608689330 -0.000000000020 -1140.80608689 18 1.137836242890e+03 -5.260579034982e+03 1.694007807305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19578029e+00 -3.17690211e-01 1.19686849e+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 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060567898 -0.032503358 0.030807427 0.004195033 -0.029388503 -0.013690931 -0.031344030 0.012414702 0.025773816 0.047232513 -0.037895256 0.036755761 -0.002257670 0.063341082 0.034251299 0.023753509 0.010101219 -0.112490376 -0.001447821 0.003395999 -0.005085278 -0.001070157 0.012198885 -0.007897126 0.005174433 -0.012312376 -0.015913910 -0.000941363 0.014210107 -0.015702257 -0.002000336 0.008071496 0.007629787 0.009823700 0.002186233 -0.011509591 0.000250531 0.002572994 0.001886329 0.012577948 0.002745657 -0.000568046 -0.009443264 -0.012970680 0.013272761 0.014988824 0.004673710 -0.011360321 -0.004567537 0.000747822 0.014705855 0.001619192 -0.004946672 -0.002112283 0.009119200 -0.002678661 -0.000740602 -0.000603569 0.001133609 0.015326420 0.004892577 -0.001489008 -0.005089223 -0.002185793 -0.006272231 -0.002775026 0.000488602 -0.001202350 0.015715756 -0.000259872 0.005917754 0.002946233 0.001177166 -0.002108476 -0.005469776 -0.005098795 0.007213318 0.001616625 -0.003315894 0.000068261 -0.006131794 -0.009882412 0.001898939 0.008899845 0.004257246 -0.005811657 -0.002219042 0.001128909 -0.001014365 0.005906356 -0.010339133 -0.004461893 0.003746461 0.005240597 -0.004521662 -0.000204004 -0.000594432 0.006685360 -0.000281146 0.112490376 0.019126907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1140.85409394877 -1140.85414704145 -0.000053092680 -1140.85414630553 0.000000735929 -1140.85425141384 -0.000105108318 -1140.85425050949 0.000000904356 -1140.85425168382 -0.000001174336 -1140.85425166333 0.000000020497 -1140.85425169667 -0.000000033338 -1140.85425169717 -0.000000000506 -1140.85425169726 -0.000000000094 -1140.85425169730 -0.000000000040 -1140.85425170 11 1.136158764652e+03 -5.185904718487e+03 1.657762546229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -76.499562 -18.821210 -18.796459 -18.796311 -18.777773 -18.746368 -14.002029 -13.985625 -10.045752 -9.950782 -9.935977 -9.934570 -9.933929 -9.924682 -9.924012 -9.914587 -6.470550 -4.687776 -4.687288 -4.684489 -1.027227 -0.972184 -0.947597 -0.936913 -0.877622 -0.866219 -0.821204 -0.740286 -0.714976 -0.668150 -0.634934 -0.602819 -0.579358 -0.556266 -0.539137 -0.521482 -0.494835 -0.475693 -0.450581 -0.443345 -0.431879 -0.427486 -0.422208 -0.408005 -0.403883 -0.400355 -0.388623 -0.381363 -0.375978 -0.358962 -0.347129 -0.341159 -0.339925 -0.335001 -0.329777 -0.319943 -0.310524 -0.309912 -0.301269 -0.295274 -0.285458 -0.279851 -0.244807 -0.241364 -0.239955 -0.184927 -0.167400 -0.061256 -0.041252 0.004598 0.021778 0.028503 0.056510 0.065333 0.070540 0.072827 0.077457 0.090656 0.093777 0.100716 0.110456 0.114703 0.126662 0.135061 0.139679 0.142394 0.148058 0.158162 0.167698 0.167961 0.179666 0.180611 0.186658 0.191902 0.200555 0.205613 0.220911 0.229993 0.239564 0.247770 0.263906 0.266846 0.290711 0.297803 0.305611 0.316682 0.318065 0.333959 0.342066 0.349899 0.358629 0.366370 0.369282 0.391366 0.401115 0.409325 0.422583 0.432994 0.434432 0.445355 0.462125 0.471344 0.479979 0.483187 0.492047 0.509284 0.533263 0.550940 0.584130 0.591318 0.600138 0.612014 0.624752 0.627130 0.665756 0.681275 0.693245 0.702401 0.733358 0.753443 0.760674 0.772617 0.785544 0.794044 0.799212 0.815366 0.826316 0.846278 0.854985 0.865917 0.878259 0.893636 0.899548 0.925396 0.940590 0.958641 0.979246 0.982483 1.002155 1.021925 1.028628 1.041409 1.057690 1.066033 1.099894 1.106102 1.126521 1.147627 1.185094 1.205637 1.209192 1.232108 1.271702 1.356711 1.401597 1.457663 1.482425 1.523935 1.552830 1.607178 1.686037 1.699549 4.618540 4.642714 4.696416 6.194756 22.404873 22.496654 22.528986 22.585285 22.594824 22.613378 22.654588 22.659790 31.513391 31.541156 41.385968 41.448739 41.452115 41.513692 41.518041 166.550163 106.133002 29.116010 29.118157 29.118107 29.117196 29.119266 22.049148 22.048465 15.956496 15.956983 15.954750 15.958285 15.957532 15.958479 15.957500 15.957378 15.606638 14.673772 14.671639 14.674584 2.510369 2.547199 2.846812 2.744887 2.855146 1.665080 1.841807 1.472092 1.527781 1.632548 1.694881 1.735946 1.661143 1.878296 1.548397 1.247486 1.962414 1.442952 1.185233 1.416067 1.520650 1.617475 1.517744 1.562632 1.923136 1.364106 1.694486 1.507667 1.488806 1.606707 2.118269 1.614140 1.407708 1.647973 1.738339 1.312267 1.923627 1.328241 1.440145 2.094464 2.393658 2.342589 2.412516 2.208735 2.345079 1.700022 1.728281 2.354124 2.988888 2.287313 2.167309 1.568870 1.887805 1.420781 1.648613 1.701976 1.421545 1.300014 1.360536 1.340413 1.327220 1.439745 1.312259 1.937569 1.288423 1.496690 1.428630 1.585663 1.358325 1.510227 1.840543 1.341900 1.685024 1.524867 1.557237 1.386862 1.608805 1.558256 1.361303 1.822347 1.493869 1.831916 2.038004 1.545816 1.701433 1.581943 1.806285 1.901955 1.821415 1.656111 1.915742 1.746354 1.776253 2.349393 2.074188 2.302280 2.226713 2.358868 1.947361 2.489358 2.608746 2.746410 2.611431 2.270351 2.401984 2.060027 2.190819 2.226308 2.172957 2.583643 2.400044 2.464829 2.500456 2.405372 2.422288 2.301218 2.303802 2.639129 2.383554 2.774226 2.716486 2.723180 2.728844 2.676822 2.775766 2.609820 2.814328 2.943251 3.039073 3.012672 2.900283 2.412338 2.890579 2.942367 2.593572 2.877449 2.911102 2.872136 2.667339 2.761612 2.691903 2.724042 2.747761 2.631203 2.728559 2.752571 2.658026 2.775066 2.745215 2.899119 2.834094 2.952256 2.801887 4.414658 3.459272 3.582876 4.304254 3.745448 4.041589 4.611284 4.909357 5.100818 11.478009 11.496276 11.517039 25.421197 57.403439 57.405468 57.411347 57.402293 57.402534 57.381872 57.378944 57.389766 80.072760 80.072065 105.858046 105.853508 105.852217 105.847422 105.842489 431.381330 1.136158764652D+03 PT2995.900S 2017-04-11T09:26:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O O O O N N 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 1.298935 -0.401764 -0.200749 -0.686833 -0.694482 -0.617819 -0.032141 -0.229111 -0.412551 -0.360729 -0.232502 -0.343160 -0.507976 -0.369438 -0.794517 0.123788 0.186014 0.255544 0.221890 0.181769 0.285642 0.222747 0.177140 0.230191 0.228069 0.242466 0.253936 0.254286 0.276816 0.263317 0.383039 0.398186 0.399994 0.00000 -18.74637 -14.00203 -13.98563 -10.04575 -9.95078 -9.93598 -9.93457 -9.93393 -9.92468 -9.92401 -9.91459 -6.47055 -4.68778 -4.68729 -4.68449 -1.02723 -0.97218 -0.94760 -0.93691 -0.87762 -0.86622 -0.82120 -0.74029 -0.71498 -0.66815 -0.63493 -0.60282 -0.57936 -0.55627 -0.53914 -0.52148 -0.49484 -0.47569 -0.45058 -0.44335 -0.43188 -0.42749 -0.42221 -0.40800 -0.40388 -0.40036 -0.38862 -0.38136 -0.37598 -0.35896 -0.34713 -0.34116 -0.33993 -0.33500 -0.32978 -0.31994 -0.31052 -0.30991 -0.30127 -0.29527 -0.28546 -0.27985 -0.24481 -0.24136 -0.23995 -0.18493 -0.16740 -0.06126 -0.04125 0.00460 0.02178 0.02850 0.05651 0.06533 0.07054 0.07283 0.07746 0.09066 0.09378 0.10072 0.11046 0.11470 0.12666 0.13506 0.13968 0.14239 0.14806 0.15816 0.16770 0.16796 0.17967 0.18061 0.18666 0.19190 0.20056 0.20561 0.22091 0.22999 0.23956 0.24777 0.26391 0.26685 0.29071 0.29780 0.30561 0.31668 0.31807 0.33396 0.34207 0.34990 0.35863 0.36637 0.36928 0.39137 0.40111 0.40933 0.42258 0.43299 0.43443 0.44535 0.46212 0.47134 0.47998 0.48319 0.49205 0.50928 0.53326 0.55094 0.58413 0.59132 0.60014 0.61201 0.62475 0.62713 0.66576 0.68128 0.69325 0.70240 0.73336 0.75344 0.76067 0.77262 0.78554 0.79404 0.79921 0.81537 0.82632 0.84628 0.85498 0.86592 0.87826 0.89364 0.89955 0.92540 0.94059 0.95864 0.97925 0.98248 1.00216 1.02193 1.02863 1.04141 1.05769 1.06603 1.09989 1.10610 1.12652 1.14763 1.18509 1.20564 1.20919 1.23211 1.27170 1.35671 1.40160 1.45766 1.48243 1.52394 1.55283 1.60718 1.68604 1.69955 4.61854 4.64271 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0.31380 0.14948 1.13237 0.85936 0.95524 0.88786 1.15476 1.06788 1.22121 0.37772 0.29606 0.45979 1.13255 0.85915 0.97836 0.84991 1.11281 1.21674 1.04385 0.29330 0.42518 0.31791 1.13239 0.85949 0.93779 0.95647 1.03475 1.23811 1.15849 0.32128 0.53236 0.50282 1.13238 0.85950 0.93664 0.95814 1.21996 1.01296 1.19919 0.50619 0.35339 0.49976 1.13273 0.85904 0.96627 1.00156 1.18275 1.18144 0.94491 0.50766 0.49812 0.34762 1.15940 0.83088 0.82896 0.76117 0.89649 0.90156 1.21211 0.06460 0.03590 0.38919 1.15930 0.83106 0.83021 0.74680 1.01941 0.93436 1.10759 0.25047 0.12965 0.28885 1.17436 0.81414 0.73229 0.63350 0.81371 0.89058 0.91794 0.06826 0.15844 0.18035 1.17434 0.81418 0.73220 0.61916 0.92443 0.81114 0.89420 0.12643 0.07016 0.16203 1.17431 0.81405 0.73287 0.57967 0.86321 0.81137 0.94206 0.03218 0.01142 0.20495 1.17436 0.81417 0.73263 0.63003 0.81886 0.89892 0.90519 0.01833 0.14570 0.17773 1.17431 0.81424 0.73108 0.63591 0.80780 0.88865 0.93892 0.10040 0.15173 0.22052 1.17427 0.81422 0.72318 0.62212 0.83153 0.91314 0.92065 0.02785 0.15899 0.15771 1.17421 0.81423 0.71050 0.78756 0.84731 0.93148 0.92543 0.11535 0.23509 0.22500 1.17468 0.81383 0.80922 0.26357 0.87946 0.78569 0.75390 0.13449 0.12157 0.12968 0.50916 0.30961 0.51437 0.24580 0.51639 0.27843 0.50979 0.31202 0.50903 0.22398 0.51562 0.27814 0.51098 0.31061 0.51459 0.26564 0.51296 0.26564 0.51244 0.24819 0.50901 0.25004 0.49670 0.21918 0.50434 0.21763 0.50237 0.21180 0.47233 0.14557 0.47049 0.13957 0.47094 0.13815 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 P O O O O O N N 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 1.238947 -0.412249 -0.229757 -0.673949 -0.678101 -0.622107 -0.080258 -0.297692 -0.383561 -0.328277 -0.166080 -0.315909 -0.463550 -0.343655 -0.766172 0.133897 0.181225 0.239828 0.205181 0.178183 0.266985 0.206244 0.178409 0.219769 0.221398 0.239375 0.240947 0.284121 0.278024 0.285830 0.382100 0.389942 0.390910 0.00000 4.79335546e-01 -2.32615056e-01 7.94897113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2183 -0.5912 2.0204 2.4323 -106.6592 -94.5980 -114.4470 12.8882 5.9701 -1.3135 -1.4245 10.6367 -9.2123 12.8882 5.9701 -1.3135 52.2045 13.4107 26.2359 -50.0618 -30.5006 -6.5996 -87.4492 15.8296 1.8126 -29.2636 -7526.4234 -799.0283 -437.4376 499.1544 222.8833 186.1082 -23.7311 74.6803 -44.5183 -1299.5334 -1788.2332 -227.9814 -23.9149 -38.4757 55.4699 0 -1140.8542517 6.661E-9 2.013E-5 -1.0590495,7.9081589,-6.8491094,9.5820551,4.4386032,-0.9765502 C01 [X(C8H17N2O5P1)] 0.4793355 -0.2326151 0.7948971 @ 0.000014525 0.000063198 0.000132357 -0.000001558 0.000001571 0.000000830 0.000002186 -0.000004603 -0.000002502 -0.000011045 0.000036606 -0.000007414 -0.000006395 -0.000044848 -0.000014127 0.000019649 -0.000014111 -0.000103798 -0.000000049 -0.000006256 0.000004948 -0.000000239 -0.000004775 -0.000000978 0.000005066 -0.000007231 0.000004285 -0.000007749 0.000000083 -0.000005224 -0.000019240 -0.000007394 -0.000002988 -0.000004911 -0.000006567 -0.000001098 0.000004734 0.000005507 0.000010291 0.000007372 0.000005137 0.000007750 -0.000025985 -0.000004584 -0.000000411 0.000020676 -0.000005345 -0.000012151 0.000003128 -0.000001961 -0.000005075 -0.000001328 -0.000005367 -0.000002184 -0.000006159 0.000005018 -0.000000748 -0.000001974 0.000000349 -0.000004910 0.000006166 -0.000007375 -0.000001809 0.000006155 -0.000003289 0.000001027 -0.000001223 0.000002812 -0.000003886 -0.000005372 0.000000942 -0.000000702 -0.000005182 -0.000003579 0.000002574 0.000002509 0.000000463 0.000003498 -0.000003436 -0.000000519 0.000002339 0.000000864 0.000001652 -0.000003269 0.000001504 0.000007541 -0.000007083 0.000004850 -0.000000492 0.000002937 0.000003865 -0.000006704 -0.000004427 -0.000003320 -0.000002052 0.000001526 0.000001918 0.000006169 0.000010423 235.06976099999986 AuxInfo=1/0/N:14,13,12,10,15,9,11,16,8,7,2,3,4,5,6,1/E:(13,14)/CRV:8.3,12.1,15.1,16.4/rA:33P4OO1OOO1NNCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s7;s8s10;s12;s1s14;s2s3s11;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000001228 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H17N2O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.06976099999986 0 1 AuxInfo=1/0/N:14,13,12,10,15,9,11,16,8,7,2,3,4,5,6,1/E:(13,14)/CRV:8.3,12.1,15.1,16.4/rA:33P4OO1OOO1NNCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s7;s8s10;s12;s1s14;s2s3s11;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5759.inp" -scrdir="/scratch/" chk=000001228-Freq.chk nprocshared=12 mem=21GB #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 000001228 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 31 16 16 16 16 16 14 14 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 30.9737634 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000050 0.148851 0.030045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.046019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.1291276473 202 464 202 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.06976099999986 AuxInfo=1/0/N:14,13,12,10,15,9,11,16,8,7,2,3,4,5,6,1/E:(13,14)/CRV:8.3,12.1,15.1,16.4/rA:33P4OO1OOO1NNCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s7;s8s10;s12;s1s14;s2s3s11;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.236739 0.000000 9.954003 2.324062 0.000000 1.737330 10.376358 11.071999 0.000000 1.738660 9.781375 10.153483 2.768747 0.000000 1.595451 9.466459 10.458672 2.793514 2.787106 0.000000 5.347924 4.402205 4.655548 6.601917 5.531690 5.938457 0.000000 8.105140 3.652833 2.804270 9.437593 7.990347 8.588869 2.913331 0.000000 6.586158 3.067808 3.388168 7.712783 6.933955 7.130138 1.483042 2.536488 0.000000 5.855356 5.197961 4.816032 7.126586 5.586934 6.587509 1.486311 2.525990 2.445290 0.000000 7.742040 2.411891 2.470125 9.023893 7.945544 8.124628 2.484532 1.469521 1.567589 2.900348 0.000000 4.217782 5.374164 5.804227 5.276902 4.632945 5.011039 1.482439 4.351691 2.465164 2.484583 3.827502 0.000000 7.114437 4.852665 4.236644 8.511076 6.784297 7.638694 2.479691 1.475520 2.906202 1.548883 2.454107 3.828365 0.000000 2.833370 6.597340 7.141018 4.162390 3.220084 3.592870 2.515662 5.313990 3.806226 3.169413 4.941840 1.545328 4.455543 0.000000 1.851377 7.709429 8.335517 2.749724 2.756425 3.012019 3.865636 6.735819 4.971331 4.532669 6.280532 2.536315 5.923763 1.542136 0.000000 9.027509 1.398700 1.250529 10.203291 9.338355 9.416305 3.811921 2.438381 2.513936 4.258685 1.518760 4.976767 3.772884 6.246759 7.465662 0.000000 7.039421 3.417071 3.201724 7.991857 7.326961 7.776107 2.169531 2.861109 1.122156 2.743162 2.202003 2.824116 3.334123 4.316373 5.305078 2.694736 0.000000 6.541691 2.805493 3.816800 7.601918 7.157980 6.953633 2.118969 3.467743 1.104734 3.398815 2.197411 2.652511 3.894691 3.939777 4.932693 2.789043 1.807417 0.000000 5.200502 6.192481 5.902207 6.532480 4.696339 5.957730 2.123680 3.460675 3.399297 1.104572 3.893478 2.678305 2.181331 2.798017 4.132390 5.313750 3.750482 4.225837 0.000000 6.312558 5.484992 4.748801 7.383737 5.990900 7.244464 2.160094 2.860444 2.733186 1.122271 3.329771 2.823614 2.198439 3.723772 4.859035 4.431817 2.551195 3.741680 1.799451 0.000000 7.608703 2.532529 3.258259 8.999600 7.887780 7.775425 2.739542 2.114799 2.161083 3.338496 1.106106 4.056549 2.788424 4.925825 6.312468 2.149316 3.084669 2.436155 4.146560 4.036896 0.000000 4.475945 5.040641 5.831717 5.390513 5.248742 5.114420 2.102209 4.831456 2.528298 3.401272 3.985510 1.107649 4.580089 2.169208 2.766405 4.919375 2.914788 2.239719 3.732445 3.712247 4.137549 0.000000 4.511568 5.887800 5.990900 5.296977 4.766833 5.580766 2.164731 4.692764 2.914913 2.693451 4.337951 1.121176 4.179120 2.192009 2.742342 5.355561 2.836339 3.248153 2.888433 2.576180 4.796093 1.788812 0.000000 7.711701 5.730113 4.749130 9.079262 7.153178 8.315663 3.439637 2.107621 3.887102 2.191911 3.391035 4.659760 1.104526 5.189462 6.605188 4.531086 4.117239 4.926619 2.549597 2.498944 3.793957 5.508813 4.838276 0.000000 6.937449 5.062517 4.836264 8.466177 6.631288 7.245401 2.753932 2.107343 3.352853 2.165241 2.783661 4.080238 1.107083 4.418919 5.952145 4.185528 4.048983 4.154078 2.449534 3.095690 2.664036 4.780408 4.662263 1.787818 0.000000 3.032479 7.119953 7.384967 4.426163 2.779046 3.888034 2.783587 5.247989 4.228853 2.887577 5.182977 2.194110 4.145411 1.104639 2.170627 6.583709 4.683734 4.605864 2.169295 3.444030 5.211873 3.094506 2.572749 4.689441 4.106343 0.000000 3.010559 6.422907 7.239872 4.535358 3.588786 3.242037 2.740693 5.385055 3.956030 3.573218 4.894503 2.166476 4.578948 1.105537 2.193678 6.222745 4.699791 3.936152 3.244583 4.354178 4.632180 2.486853 3.096142 5.408656 4.291933 1.779733 0.000000 8.728118 3.905888 2.425633 9.958823 8.562512 9.341564 3.514580 1.028198 2.961834 2.977035 2.087284 4.834383 2.127212 5.927884 7.265792 2.531929 2.893992 3.932141 3.954891 2.921189 2.966590 5.316108 4.960540 2.375744 2.986072 5.836221 6.142252 0.000000 2.401428 7.515760 8.374307 2.935690 3.707132 3.235736 4.173062 7.085041 5.027273 5.112862 6.412674 2.784123 6.465991 2.205690 1.104899 7.456108 5.359669 4.753541 4.903155 5.425254 6.413455 2.555789 3.059122 7.253844 6.496651 3.104258 2.581399 7.614160 0.000000 2.402861 8.145685 8.526549 2.770182 2.881325 3.846788 4.214912 6.985476 5.272248 4.661010 6.648783 2.840901 6.158490 2.205815 1.104151 7.783082 5.386165 5.354999 4.254699 4.741654 6.847850 3.199061 2.588118 6.722387 6.356142 2.520575 3.119991 7.380740 1.787096 0.000000 10.136314 0.995816 2.405202 11.212513 10.708996 10.388391 5.309440 4.381350 3.909849 6.054322 3.279702 6.227829 5.681160 7.510388 8.565038 1.968450 4.061819 3.633526 7.083331 6.232700 3.488961 5.845550 6.655018 6.484120 5.956260 8.048171 7.372705 4.460249 8.321603 8.956304 0.000000 2.325674 11.172784 11.962158 0.991074 3.304331 2.887921 7.469228 10.302968 8.586157 8.015920 9.866921 6.174463 9.357811 4.995344 3.640053 11.055965 8.914347 8.427496 7.387972 8.323873 9.776041 6.239960 6.258618 9.930746 9.242857 5.248435 5.230166 10.862569 3.734034 3.755387 12.014903 0.000000 2.325621 10.460631 10.861453 3.298111 0.990847 2.880506 6.248074 8.578638 7.683105 6.242670 8.588560 5.468390 7.311213 3.997008 3.647764 10.023235 8.145563 7.913160 5.285436 6.724645 8.447895 6.085188 5.682753 7.630188 7.046250 3.493766 4.175862 9.198372 4.537513 3.861811 11.410452 3.581436 0.000000 C8H17N2O5P 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 0 235.06976099999986 AuxInfo=1/0/N:14,13,12,10,15,9,11,16,8,7,2,3,4,5,6,1/E:(13,14)/CRV:8.3,12.1,15.1,16.4/rA:33P4OO1OOO1NNCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s7;s8s10;s12;s1s14;s2s3s11;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1910519 0.1366036 0.1298333 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= 9045 NPrTT= 44937 LenC2= 7597 LenP2D= 24259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.16D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1140.26483804379 -1140.42480742975 -0.159969385956 -1140.36320083482 0.061606594928 -1139.62101494175 0.742185893064 -1139.62106880198 -0.000053860229 -1138.60780645293 1.013262349050 -1138.05145642629 0.556350026642 -1140.09288005411 -2.041423627817 -1140.77574365190 -0.682863597797 -1140.83332647131 -0.057582819401 -1140.85274925495 -0.019422783644 -1140.85377909167 -0.001029836719 -1140.85415375821 -0.000374666537 -1140.85423347789 -0.000079719685 -1140.85424241414 -0.000008936251 -1140.85424402735 -0.000001613207 -1140.85424435117 -0.000000323822 -1140.85424445978 -0.000000108609 -1140.85424446933 -0.000000009554 -1140.85424447061 -0.000000001276 -1140.85424447067 -0.000000000060 -1140.85424447069 -0.000000000025 -1140.85424447 22 1.136158770773e+03 -5.185904755228e+03 1.657762612337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214524368. IVT= 145000 IEndB= 145000 NGot= 2818572288 MDV= 2608230533 LenX= 2608230533 LenY= 2608189288 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389160. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 1.57D+02 3.35D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 4.60D+01 2.83D+00. 99 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 9.82D-02 4.52D-02. 99 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 4.17D-05 6.72D-04. 63 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 3.88D-09 6.45D-06. 7 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 3.42D-13 9.34D-08. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 1.65D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.193 -1.292 130.256 -5.557 -2.075 113.016 233.055 8.694 226.878 -20.345 -22.511 229.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1583.900S 2017-04-11T09:28:59.000+02:00 -76.49956 -18.82121 -18.79645 -18.79632 -18.77776 -18.74636 -14.00203 -13.98563 -10.04574 -9.95078 -9.93598 -9.93457 -9.93393 -9.92469 -9.92401 -9.91459 -6.47055 -4.68777 -4.68729 -4.68449 -1.02722 -0.97218 -0.94759 -0.93691 -0.87762 -0.86622 -0.82121 -0.74029 -0.71498 -0.66815 -0.63493 -0.60282 -0.57936 -0.55627 -0.53914 -0.52149 -0.49483 -0.47569 -0.45058 -0.44334 -0.43188 -0.42749 -0.42221 -0.40800 -0.40388 -0.40036 -0.38862 -0.38136 -0.37598 -0.35896 -0.34713 -0.34116 -0.33993 -0.33500 -0.32978 -0.31994 -0.31052 -0.30991 -0.30127 -0.29527 -0.28546 -0.27985 -0.24480 -0.24136 -0.23995 -0.18493 -0.16741 -0.06125 -0.04125 0.00461 0.02178 0.02850 0.05652 0.06532 0.07055 0.07283 0.07746 0.09065 0.09378 0.10071 0.11045 0.11470 0.12666 0.13506 0.13968 0.14239 0.14805 0.15816 0.16770 0.16796 0.17967 0.18061 0.18666 0.19190 0.20054 0.20561 0.22090 0.23000 0.23958 0.24776 0.26389 0.26685 0.29071 0.29781 0.30561 0.31674 0.31806 0.33395 0.34204 0.34989 0.35862 0.36638 0.36930 0.39139 0.40113 0.40932 0.42259 0.43298 0.43444 0.44535 0.46212 0.47136 0.47998 0.48320 0.49205 0.50928 0.53325 0.55096 0.58412 0.59132 0.60013 0.61201 0.62475 0.62713 0.66576 0.68127 0.69325 0.70239 0.73337 0.75346 0.76068 0.77262 0.78558 0.79405 0.79921 0.81537 0.82632 0.84628 0.85498 0.86591 0.87825 0.89364 0.89955 0.92540 0.94059 0.95864 0.97925 0.98248 1.00215 1.02193 1.02862 1.04141 1.05769 1.06604 1.09989 1.10610 1.12652 1.14763 1.18509 1.20564 1.20918 1.23211 1.27171 1.35673 1.40160 1.45767 1.48243 1.52392 1.55283 1.60720 1.68606 1.69955 4.61853 4.64270 4.69641 6.19475 22.40488 22.49665 22.52898 22.58528 22.59482 22.61337 22.65459 22.65979 31.51338 31.54115 41.38597 41.44874 41.45212 41.51370 41.51805 166.55016 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 P O O O O O N N 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 1.239158 -0.412267 -0.229823 -0.673949 -0.678151 -0.622172 -0.080129 -0.297757 -0.383696 -0.328298 -0.166024 -0.316134 -0.463640 -0.343557 -0.766330 0.134045 0.181269 0.239854 0.205206 0.178185 0.266978 0.206299 0.178438 0.219773 0.221419 0.239383 0.240930 0.284145 0.278056 0.285860 0.382094 0.389947 0.390891 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 P O O O O O N N C C C C C C C C 1.239158 -0.030174 -0.229823 -0.284002 -0.287260 -0.622172 -0.080129 -0.013612 0.037427 0.055093 0.100953 0.068603 -0.022448 0.136756 -0.202414 0.134045 0.00000 -4.81509058e-01 -1.11637823e-01 -8.19279098e-01 1.75193372e+02 -1.29173220e+00 1.30255663e+02 -5.55667138e+00 -2.07507765e+00 1.13015937e+02 -6.6218 -2.2187 0.0011 0.0013 0.0016 3.7466 12.5395 23.6423 39.7326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5615 23.4954 39.7317 51.0182 69.6461 86.6414 101.8870 118.5655 134.0502 167.8380 193.2507 202.2368 230.8415 256.3378 294.9991 310.3043 321.5597 338.6355 342.3398 354.7590 373.8252 392.7980 439.8477 479.1759 488.0026 557.2569 582.1687 609.8557 616.7030 647.6710 693.1297 723.1174 735.2712 765.8827 786.4114 836.4889 855.1319 908.9809 931.1120 973.4483 982.6308 986.3383 1005.4839 1031.1546 1038.8552 1045.4524 1056.0890 1061.0836 1093.6085 1099.1353 1123.5726 1147.7032 1160.8562 1199.2607 1212.2058 1228.1094 1255.1893 1269.6996 1274.2804 1289.9701 1302.0043 1312.6156 1322.8703 1337.3197 1348.3391 1357.7947 1362.8516 1389.4047 1421.3157 1447.5444 1449.6952 1458.5922 1463.3673 1472.6518 1486.2019 1660.8651 2832.3990 2835.7026 2852.7239 2992.1779 3009.1515 3012.5341 3019.5302 3025.1892 3045.1309 3047.5799 3067.2599 3071.3856 3098.4354 3465.1611 3512.2228 3591.7895 3595.6493 6.4803 6.1500 6.8506 6.3021 3.9726 2.4437 4.3648 3.7824 2.4971 2.2968 5.2033 3.2615 2.8877 2.2548 3.1070 3.1816 2.6866 4.4404 3.6704 3.6096 1.4403 2.1981 4.6688 3.7766 3.6985 1.8738 1.4508 1.9244 2.4035 6.3306 3.6478 8.3752 2.0711 1.5941 2.6551 1.5356 2.4711 2.4652 2.3238 2.8958 2.1576 1.2052 2.4770 2.5826 1.8562 3.2738 2.6597 1.9935 2.4442 2.6366 2.1872 2.1153 1.8011 1.3206 1.8904 1.4968 1.2817 1.3442 1.3490 1.1976 1.3293 1.3756 1.2132 1.3690 1.6493 1.3381 1.2951 1.3946 1.0775 1.1341 1.1051 1.1537 1.1156 1.0865 1.0900 8.6414 1.0705 1.0702 1.0693 1.0631 1.0797 1.0677 1.0834 1.0580 1.0875 1.0901 1.1016 1.1031 1.1045 1.0752 1.0640 1.0660 1.0662 0.0004 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