Gaussian 09 GINC-KIMIK2132 CBGUSER 000028855 EM64L-G09RevD.01 3-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 288.1708999999998 0 1 AuxInfo=1/0/N:19,22,20,21,15,16,14,17,13,11,12,18,8,10,9,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1/rA:32OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1;s4s5;;s1s8;s6s8;s9;s2s10;s3s8;s12;s11;s11;s14;s2s7s17;s13;s15;s16;s20s21;s14;s15;s16;s17;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6324.inp" -scrdir="/scratch/" chk=000028855.chk nprocshared=8 mem=31GB #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 000028855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 22 6 9 12 18 13 7 7 10 18 9 10 13 11 12 15 16 14 19 17 23 20 24 21 25 18 26 27 28 29 22 30 22 31 32 1.3896 1.3545 1.3591 1.3588 1.2588 1.2657 1.2657 1.3361 1.3964 1.3646 1.4056 1.4326 1.4428 1.4744 1.3948 1.3947 1.3756 1.536 1.4152 1.0814 1.3948 1.0875 1.3949 1.0874 1.3754 1.081 1.0918 1.0925 1.0946 1.3949 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 1 4 4 5 9 9 10 1 1 8 6 6 8 9 9 15 2 2 10 3 3 8 12 12 17 11 11 20 11 11 21 14 14 18 2 2 7 13 13 13 27 27 28 15 15 22 16 16 22 20 20 21 1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 18 10 5 18 18 10 13 13 8 11 11 8 12 12 15 16 16 10 14 14 8 19 19 17 23 23 20 24 24 21 25 25 18 26 26 7 17 17 27 28 29 28 29 29 22 30 30 22 31 31 21 32 32 108.9929 106.6213 104.996 120.6553 119.6757 119.6689 103.5321 126.4198 130.0481 110.1668 115.0071 134.8261 112.3123 121.4689 126.2188 119.9964 120.0042 119.9993 124.3192 110.556 125.1248 122.2932 116.7344 120.9723 106.1201 127.0287 126.8511 119.9987 120.9009 119.1003 120.0022 120.877 119.1208 106.1371 127.2363 126.6265 115.5011 110.5654 133.9334 110.0306 110.176 108.9892 111.2465 108.6047 107.7236 120.0066 120.0038 119.9896 120.0041 120.0043 119.9916 119.9891 120.0053 120.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 18 18 12 12 1 1 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 1 1 8 8 6 6 8 8 9 9 16 16 9 9 15 15 2 2 10 10 3 3 3 8 8 8 12 12 23 23 11 11 24 24 11 11 25 25 14 14 26 26 15 15 30 30 16 16 31 31 1 1 1 2 2 2 2 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 6 9 9 12 12 18 18 10 10 18 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 22 10 8 11 10 14 7 17 8 12 2 17 2 17 1 11 1 11 6 12 6 12 3 19 3 19 15 16 15 16 2 14 2 14 20 24 20 24 21 25 21 25 17 23 17 23 27 28 29 27 28 29 18 26 18 26 22 30 22 30 22 31 22 31 2 7 2 7 21 32 21 32 20 32 20 32 0.0023 -0.0044 -179.9865 -179.9979 0.0027 179.9932 0.005 0.0006 179.9793 -179.995 -0.0104 -0.0292 179.9554 0.0045 179.9816 -179.9604 0.0167 -0.0031 -179.9806 179.96 -0.0176 149.9331 -30.0445 -30.0223 150.0001 -90.0183 89.9688 90.0053 -90.0075 150.0276 -29.973 -29.9968 150.0026 179.9825 0.0696 -0.0047 -179.9175 -179.9811 0.0319 0.006 -179.9809 -0.009 179.8667 179.9916 -0.1327 -101.6488 135.334 17.3361 78.3301 -44.6872 -162.6851 0.0116 179.9731 -179.8644 0.097 0.003 -179.9926 179.9174 -0.0782 -0.0058 -179.9884 179.9814 -0.0012 -0.0104 -179.9956 -179.9722 0.0426 -0.0027 179.9965 179.9929 -0.0079 0.0041 -179.9951 179.9868 -0.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 61218 LenC2= 9805 LenP2D= 31773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00219 0.00596 0.01288 0.01539 0.01745 0.01797 0.01837 0.02001 0.02049 0.02122 0.02140 0.02154 0.02157 0.02157 0.02158 0.02159 0.02161 0.02169 0.02210 0.02454 0.02487 0.02880 0.03542 0.04270 0.04297 0.06674 0.07148 0.10005 0.14693 0.15745 0.15979 0.15994 0.15999 0.16000 0.16001 0.16064 0.16102 0.16505 0.18099 0.20597 0.21988 0.22006 0.22928 0.23667 0.24062 0.24368 0.24856 0.24938 0.25022 0.25122 0.25493 0.25857 0.26622 0.28781 0.31117 0.32571 0.34238 0.34451 0.34668 0.35102 0.35130 0.35268 0.35274 0.35287 0.35516 0.35833 0.35878 0.36557 0.40459 0.41064 0.42006 0.42228 0.42606 0.44156 0.44620 0.46205 0.46472 0.46570 0.46619 0.47372 0.48438 0.48979 0.50481 0.50937 0.53184 0.56006 0.76240 0.76751 0.79738 RFO step: Lambda=-1.90749960D-07. 1 2 0.00129085 0.00000088 0.00000135 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.74314 2.66850 2.66203 2.63852 2.38040 2.45322 2.44119 2.57594 2.71460 2.63582 2.73295 2.84969 2.76616 2.74365 2.68983 2.68906 2.63827 2.86719 2.70990 2.05470 2.66227 2.06822 2.66367 2.06946 2.62881 2.05335 2.08518 2.09453 2.08116 2.67458 2.06926 2.67334 2.06919 2.06972 1.91008 1.84319 1.81677 2.18784 2.02284 2.07249 1.83221 2.25494 2.19368 1.89569 2.02915 2.35746 1.96957 2.07857 2.23364 2.09135 2.10854 2.08320 2.02909 1.91728 2.33658 2.08744 2.14310 2.05124 1.87130 2.18827 2.22354 2.09691 2.08410 2.10218 2.09683 2.09888 2.08678 1.85275 2.23641 2.19403 2.05328 1.94023 2.28961 1.96166 1.88019 1.92673 1.87305 1.93165 1.88754 2.09922 2.08869 2.09527 2.09911 2.08745 2.09653 2.09095 2.09668 2.09552 0.02789 -0.01873 -3.12181 -3.12847 -0.00716 3.13479 0.00402 -0.02728 -3.11655 3.12090 -0.03409 -0.02772 3.10047 0.00206 3.09474 -3.06799 0.02469 0.01675 3.10033 3.09008 -0.10952 2.05734 -1.13955 -0.99913 2.08716 -0.43480 2.69143 2.75848 -0.39848 2.64835 -0.46678 -0.43206 2.73600 3.14157 -0.00356 0.01512 -3.13001 3.13834 -0.04348 -0.01855 3.08282 0.00758 3.13670 3.12394 -0.03013 -2.50615 1.71726 -0.34024 0.69265 -1.36713 2.85856 -0.00491 3.13360 -3.13370 0.00481 -0.00152 3.13844 -3.13954 0.00042 0.00841 3.13515 -3.09324 0.03350 0.00051 -3.12835 -3.13809 0.01623 -0.00877 -3.14154 3.13445 0.00169 0.00532 3.13809 -3.12134 0.01143 0.00003 0.00002 -0.00004 0.00008 -0.00002 0.00000 0.00000 0.00006 -0.00002 -0.00006 -0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00006 -0.00007 -0.00001 -0.00008 0.00009 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00002 0.00001 0.00002 0.00005 -0.00003 -0.00003 -0.00001 -0.00002 -0.00005 -0.00009 -0.00006 0.00000 0.00002 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00019 -0.00005 0.00008 0.00002 0.00001 -0.00002 -0.00001 0.00015 -0.00013 0.00013 0.00001 -0.00018 -0.00002 -0.00007 0.00008 0.00008 -0.00010 0.00002 -0.00009 0.00003 0.00005 -0.00016 -0.00001 0.00014 0.00001 -0.00007 0.00007 0.00000 -0.00004 0.00004 -0.00002 -0.00008 0.00009 -0.00002 0.00005 -0.00004 -0.00005 0.00003 0.00002 0.00011 0.00005 -0.00006 -0.00004 -0.00011 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00037 -0.00030 0.00019 0.00001 -0.00001 0.00021 0.00041 -0.00032 -0.00010 0.00007 -0.00018 0.00029 0.00004 0.00011 -0.00051 0.00002 -0.00060 0.00014 -0.00011 0.00024 -0.00002 0.00135 0.00089 0.00124 0.00078 -0.00013 -0.00006 0.00052 0.00059 -0.00171 -0.00170 -0.00144 -0.00143 0.00007 -0.00003 -0.00001 -0.00010 -0.00005 -0.00006 0.00002 0.00002 -0.00037 0.00016 -0.00038 0.00015 -0.00222 -0.00227 -0.00233 -0.00174 -0.00179 -0.00185 0.00060 0.00013 0.00006 -0.00041 0.00000 0.00000 0.00009 0.00009 -0.00003 -0.00001 -0.00003 -0.00001 -0.00063 -0.00040 -0.00018 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00005 0.00004 -0.00010 0.00020 -0.00002 -0.00002 0.00003 0.00016 -0.00004 -0.00009 -0.00009 0.00013 -0.00009 0.00004 -0.00002 0.00004 0.00006 -0.00010 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 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0.00032 0.00083 0.00055 -0.00009 -0.00050 -0.00133 -0.00174 0.00039 -0.00018 0.00159 0.00103 -0.00001 -0.00016 -0.00151 -0.00165 0.00127 0.00151 0.00171 0.00195 -0.00098 -0.00050 -0.00039 0.00008 0.00019 0.00015 -0.00006 -0.00009 -0.00023 -0.00041 0.00001 -0.00016 0.00001 0.00038 -0.00044 -0.00007 0.00094 0.00092 0.00052 0.00109 0.00107 0.00067 0.00068 -0.00024 0.00031 -0.00062 0.00006 0.00006 0.00009 0.00010 0.00003 0.00002 0.00020 0.00019 -0.00116 -0.00090 -0.00026 0.00000 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 0.00000 -0.00001 0.00001 2.74321 2.66855 2.66193 2.63874 2.38043 2.45316 2.44119 2.57609 2.71454 2.63568 2.73277 2.84976 2.76607 2.74371 2.68981 2.68908 2.63827 2.86708 2.70986 2.05469 2.66224 2.06823 2.66365 2.06946 2.62878 2.05337 2.08527 2.09445 2.08118 2.67460 2.06925 2.67333 2.06918 2.06972 1.90998 1.84319 1.81678 2.18784 2.02285 2.07247 1.83231 2.25510 2.19350 1.89573 2.02952 2.35703 1.96951 2.07829 2.23396 2.09140 2.10844 2.08325 2.02904 1.91731 2.33658 2.08745 2.14321 2.05112 1.87130 2.18808 2.22373 2.09692 2.08403 2.10223 2.09677 2.09891 2.08680 1.85280 2.23653 2.19385 2.05315 1.94014 2.28982 1.96138 1.88041 1.92688 1.87309 1.93140 1.88770 2.09917 2.08876 2.09526 2.09912 2.08745 2.09652 2.09099 2.09664 2.09552 0.02832 -0.01894 -3.12168 -3.12881 -0.00786 3.13573 0.00518 -0.02778 -3.11657 3.12150 -0.03377 -0.02689 3.10102 0.00198 3.09425 -3.06932 0.02295 0.01713 3.10015 3.09168 -0.10849 2.05733 -1.13971 -1.00064 2.08551 -0.43354 2.69294 2.76019 -0.39653 2.64737 -0.46728 -0.43245 2.73608 -3.14143 -0.00341 0.01506 -3.13010 3.13810 -0.04388 -0.01854 3.08266 0.00759 3.13708 3.12350 -0.03020 -2.50520 1.71818 -0.33971 0.69374 -1.36606 2.85923 -0.00422 3.13336 -3.13339 0.00419 -0.00146 3.13850 -3.13945 0.00052 0.00843 3.13517 -3.09305 0.03369 -0.00065 -3.12925 -3.13836 0.01623 -0.00879 -3.14158 3.13443 0.00164 0.00530 3.13809 -3.12136 0.01144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000020 0.007680 0.001291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.081033e-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 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 22 6 9 12 18 13 7 7 10 18 9 10 13 11 12 15 16 14 19 17 23 20 24 21 25 18 26 27 28 29 22 30 22 31 32 1.4516 1.4121 1.4087 1.3962 1.2597 1.2982 1.2918 1.3631 1.4365 1.3948 1.4462 1.508 1.4638 1.4519 1.4234 1.423 1.3961 1.5172 1.434 1.0873 1.4088 1.0945 1.4096 1.0951 1.3911 1.0866 1.1034 1.1084 1.1013 1.4153 1.095 1.4147 1.095 1.0952 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 1 4 4 5 9 9 10 1 1 8 6 6 8 9 9 15 2 2 10 3 3 8 12 12 17 11 11 20 11 11 21 14 14 18 2 2 7 13 13 13 27 27 28 15 15 22 16 16 22 20 20 21 1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 18 10 5 18 18 10 13 13 8 11 11 8 12 12 15 16 16 10 14 14 8 19 19 17 23 23 20 24 24 21 25 25 18 26 26 7 17 17 27 28 29 28 29 29 22 30 30 22 31 31 21 32 32 109.4394 105.607 104.0934 125.3537 115.9001 118.7448 104.9777 129.1984 125.6887 108.6151 116.2615 135.0722 112.8482 119.0935 127.9781 119.8254 120.8103 119.3585 116.258 109.8523 133.8759 119.6014 122.7909 117.5274 107.2175 125.3787 127.3994 120.1439 119.4099 120.4459 120.1395 120.2568 119.5639 106.1547 128.1367 125.7084 117.6445 111.1667 131.1851 112.395 107.7272 110.3936 107.3178 110.6752 108.1483 120.2762 119.6734 120.0503 120.2702 119.6022 120.1221 119.8028 120.1307 120.0646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 18 18 12 12 1 1 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 1 1 8 8 6 6 8 8 9 9 16 16 9 9 15 15 2 2 10 10 3 3 3 8 8 8 12 12 23 23 11 11 24 24 11 11 25 25 14 14 26 26 15 15 30 30 16 16 31 1 1 1 2 2 2 2 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 6 9 9 12 12 18 18 10 10 18 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 10 8 11 10 14 7 17 8 12 2 17 2 17 1 11 1 11 6 12 6 12 3 19 3 19 15 16 15 16 2 14 2 14 20 24 20 24 21 25 21 25 17 23 17 23 27 28 29 27 28 29 18 26 18 26 22 30 22 30 22 31 22 31 2 7 2 7 21 32 21 32 20 32 20 1.5979 -1.0733 -178.8668 -179.2481 -0.4103 179.6103 0.2301 -1.5632 -178.5652 178.8146 -1.9533 -1.5882 177.6439 0.1182 177.3158 -175.7828 1.4148 0.9595 177.6357 177.0487 -6.2751 117.8771 -65.2914 -57.2458 119.5856 -24.9123 154.2073 158.0493 -22.8312 151.7393 -26.7443 -24.7553 156.7612 -180.0014 -0.204 0.8662 -179.3364 179.8134 -2.4911 -1.063 176.6326 0.4343 179.7198 178.9884 -1.7261 -143.5916 98.3918 -19.4942 39.6857 -78.3309 163.7831 -0.2811 179.5421 -179.5477 0.2754 -0.0872 179.8196 -179.8825 0.0243 0.4817 179.6309 -177.2299 1.9193 0.0292 -179.2413 -179.7995 0.93 -0.5027 -179.9969 179.5909 0.0967 0.3049 179.7994 -178.8398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1708999999998 AuxInfo=1/0/N:19,22,20,21,15,16,14,17,13,11,12,18,8,10,9,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1/rA:32OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1;s4s5;;s1s8;s6s8;s9;s2s10;s3s8;s12;s11;s11;s14;s2s7s17;s13;s15;s16;s20s21;s14;s15;s16;s17;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637316 0.000000 4.554567 2.821369 0.000000 8.033746 3.494613 5.578550 0.000000 7.125682 2.610956 4.100465 2.199424 0.000000 1.389564 3.661605 4.322287 6.883126 6.237926 0.000000 6.949458 2.330228 4.417660 1.265669 1.265691 5.883268 0.000000 2.229665 3.126196 2.358730 6.591929 5.350973 2.277442 5.403288 0.000000 1.354506 4.381659 3.585986 7.869324 6.666407 2.233984 6.696235 1.364635 0.000000 2.162590 2.506077 3.060109 5.897900 5.058105 1.336085 4.811730 1.405580 2.176125 0.000000 2.359817 5.694245 4.406735 9.172670 7.806382 3.565454 7.967895 2.592296 1.442826 3.613753 0.000000 3.582821 1.359088 3.142413 4.481907 3.951555 2.452679 3.476160 2.568743 3.615375 1.474379 5.032463 0.000000 3.615338 3.191746 1.258782 6.384045 4.837183 3.671011 5.159605 1.432567 2.497148 2.572764 3.234867 3.199853 0.000000 4.338476 2.247744 4.286833 4.298567 4.464395 3.020686 3.617707 3.788036 4.667816 2.529821 6.101501 1.375619 4.490334 0.000000 3.213410 6.357330 5.179861 9.803159 8.265673 4.404278 8.565659 3.466935 2.457538 4.476031 1.394810 5.848314 3.932055 7.000331 0.000000 3.213040 6.566752 4.924861 9.977499 8.684000 4.403909 8.805426 3.466988 2.457549 4.475858 1.394710 5.847971 3.931905 6.803016 2.415788 0.000000 5.646228 2.247447 4.666959 2.979284 3.637668 4.350900 2.550819 4.764071 5.824544 3.664634 7.245178 2.230744 5.146815 1.415214 8.076186 7.975788 0.000000 5.739901 1.358792 3.888132 2.302565 2.302504 4.595371 1.396382 4.410737 5.635893 3.605599 6.988190 2.179432 4.470331 2.230817 7.693181 7.803314 1.375397 0.000000 4.403736 4.478814 2.383953 7.501665 5.680378 4.803000 6.256885 2.583820 3.104308 3.889354 3.204134 4.632512 1.535957 5.967060 3.454253 3.887720 6.577392 5.766599 0.000000 4.454046 7.688060 6.251303 11.112199 9.496196 5.724107 9.864282 4.756063 3.735716 5.829705 2.415894 7.207920 5.045232 8.356718 1.394842 2.789545 9.438166 9.032935 4.294923 0.000000 4.453866 7.862216 6.041796 11.266402 9.862565 5.723914 10.073287 4.756204 3.735822 5.829673 2.415932 7.207743 5.045216 8.192237 2.789616 1.394937 9.352502 9.127017 4.650773 2.415793 0.000000 4.959372 8.355097 6.626935 11.785521 10.230071 6.280912 10.552568 5.284165 4.232635 6.400175 2.789809 7.799387 5.518347 8.882058 2.416068 2.416007 10.010175 9.677545 4.826618 1.394900 1.394770 0.000000 4.258177 3.291199 5.045350 5.215399 5.539862 2.935310 4.648029 4.219239 4.844479 2.895469 6.245588 2.203019 5.130227 1.081357 7.216545 6.845454 2.237807 3.280823 6.609235 8.544195 8.233260 8.992190 0.000000 3.306435 6.040325 5.236897 9.412225 7.840442 4.306176 8.178174 3.495513 2.693279 4.354574 2.164725 5.629534 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-1439.5090 -318.6957 -31.8383 -33.1994 -7.3742 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 0 288.1708999999998 AuxInfo=1/0/N:19,22,20,21,15,16,14,17,13,11,12,18,8,10,9,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1/rA:32OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1;s4s5;;s1s8;s6s8;s9;s2s10;s3s8;s12;s11;s11;s14;s2s7s17;s13;s15;s16;s20s21;s14;s15;s16;s17;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.601339 0.000000 4.551997 3.097635 0.000000 8.094135 3.579330 5.892541 0.000000 7.148755 2.707795 4.468228 2.301047 0.000000 1.451609 3.627912 4.394951 6.929050 6.291182 0.000000 7.011966 2.423693 4.745077 1.298187 1.291821 5.950652 0.000000 2.279696 3.011871 2.395280 6.565661 5.274696 2.341063 5.365268 0.000000 1.412107 4.309808 3.541993 7.887571 6.614006 2.337866 6.700466 1.394818 0.000000 2.220121 2.429408 3.167226 5.904031 5.072703 1.363127 4.833379 1.446212 2.253821 0.000000 2.442522 5.628110 4.301034 9.183776 7.723036 3.695456 7.956866 2.641829 1.463789 3.711260 0.000000 3.609966 1.408685 3.404642 4.548553 4.087709 2.427070 3.588190 2.604543 3.673884 1.451876 5.112339 0.000000 3.756100 2.997594 1.259651 6.214424 4.602636 3.781991 4.967006 1.507991 2.622642 2.628713 3.387035 3.222983 0.000000 4.511338 2.295491 4.531040 4.281389 4.553093 3.129108 3.678279 3.920867 4.858753 2.620472 6.314137 1.396113 4.552953 0.000000 2.848270 6.727797 5.705572 10.298233 8.881149 4.272900 9.085365 3.838296 2.498258 4.658171 1.423399 6.098149 4.740844 7.211769 0.000000 3.717844 6.098688 4.066368 9.522219 7.898297 4.817209 8.274777 3.218437 2.510248 4.532559 1.422990 5.802879 3.350366 7.059908 2.457040 0.000000 5.788203 2.299425 4.920527 2.922336 3.686716 4.449168 2.574975 4.826045 5.951098 3.718795 7.384752 2.278323 5.096169 1.434019 8.368520 8.000239 0.000000 5.783859 1.396246 4.157467 2.319048 2.348872 4.627237 1.436505 4.365386 5.641599 3.590828 6.994059 2.234328 4.300652 2.258684 8.073833 7.461655 1.391105 0.000000 4.603495 3.767977 2.441083 6.680780 4.695066 4.803791 5.391739 2.586693 3.363874 3.751120 3.742238 4.305420 1.517250 5.672678 4.949460 3.528956 6.047422 5.030439 0.000000 4.240074 7.997489 6.662995 11.552563 10.014617 5.673295 10.313807 5.064823 3.790043 6.010890 2.454557 7.444733 5.744045 8.586511 1.408815 2.828669 9.721832 9.366234 5.760626 0.000000 4.865982 7.477826 5.332700 10.868757 9.156615 6.093302 9.609640 4.614799 3.798514 5.915048 2.454788 7.206238 4.667002 8.460658 2.828767 1.409555 9.408338 8.845902 4.600991 2.448414 0.000000 5.080210 8.328164 6.511603 11.815161 10.141243 6.456343 10.552680 5.383685 4.300941 6.545161 2.837188 7.929213 5.717911 9.143849 2.449179 2.449178 10.191047 9.713087 5.616746 1.415328 1.414673 0.000000 4.513078 3.340774 5.259618 5.187834 5.633128 3.103511 4.711115 4.424746 5.126987 3.036289 6.560360 2.211135 5.271190 1.087299 7.330167 7.409069 2.265536 3.316223 6.475938 8.712760 8.780236 9.364618 0.000000 2.518998 6.733689 6.193721 10.273085 9.007600 3.897683 9.106326 4.053595 2.707429 4.558836 2.180337 5.974076 5.193919 6.973257 1.094454 3.446663 8.188677 8.019635 5.479997 2.178350 3.923201 3.443390 6.991545 0.000000 4.064652 5.599294 3.180790 8.875013 7.239580 4.905519 7.644577 2.970922 2.742670 4.346410 2.189652 5.447482 2.688334 6.706881 3.452512 1.095110 7.527068 6.914621 2.996311 3.922977 2.170101 3.437507 7.146393 4.355542 0.000000 6.759995 3.342091 5.892722 2.833191 4.233173 5.376620 2.977918 5.899481 7.000649 4.756407 8.441326 3.336144 6.151370 2.271909 9.402856 9.062546 1.086588 2.209144 7.093915 10.766007 10.471776 11.253598 2.765438 9.184404 8.574199 0.000000 4.357170 4.546914 3.280948 7.626364 5.656513 4.851793 6.328767 2.769550 3.076667 4.048156 3.108285 4.874565 2.189815 6.270131 4.153695 2.924439 6.802097 5.874797 1.103428 4.850837 3.852732 4.726504 6.975884 4.737913 2.703352 7.872571 0.000000 4.925485 3.335529 2.999710 6.008968 3.942416 4.895695 4.722347 2.973700 3.883251 3.809965 4.470875 4.103882 2.134162 5.420386 5.562716 4.491946 5.624845 4.502937 1.108378 6.462553 5.569246 6.467347 6.310522 5.929323 4.057024 6.640055 1.781620 0.000000 5.577689 4.423737 2.607493 6.960856 4.881462 5.790653 5.715847 3.500621 4.275711 4.676439 4.478216 5.106879 2.163206 6.421422 5.717114 3.936858 6.660453 5.557304 1.101303 6.364579 4.833791 5.989503 7.264642 6.366604 3.220286 7.662546 1.813430 1.789354 0.000000 4.886202 8.866985 7.712131 12.423144 10.921803 6.320597 11.196296 5.989110 4.666852 6.815915 3.445059 8.254511 6.761886 9.341377 2.170530 3.923668 10.517454 10.219326 6.747178 1.095005 3.441508 2.180445 9.398269 2.505502 5.017867 11.544341 5.800416 7.378425 7.382790 0.000000 5.828641 8.022026 5.579361 11.275310 9.493550 6.978505 10.023600 5.303794 4.678098 6.664217 3.444679 7.868788 5.081296 9.133407 3.923657 2.170395 9.997399 9.360190 4.922534 3.442000 1.094966 2.180592 9.506353 5.018074 2.490967 11.052067 4.274285 5.951145 4.910441 4.348415 0.000000 6.146335 9.391940 7.478708 12.854155 11.127459 7.537430 11.584804 6.464069 5.396188 7.639774 3.932437 9.019965 6.722379 10.237318 3.440974 3.440651 11.278426 10.778849 6.528512 2.181510 2.180209 1.095249 10.451999 4.348371 4.339567 12.342215 5.615687 7.386287 6.803015 2.513451 2.512892 0.000000 0.7336600 0.1379191 0.1214824 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 61218 LenC2= 9778 LenP2D= 31534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.86D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.22393903786 -1061.27231798156 -0.048378943702 -1061.08373256057 0.188585420984 -1059.45280659024 1.630925970337 -1059.45271449227 0.000092097965 -1058.90640443704 0.546310055229 -1059.79149575782 -0.885091320772 -1047.90747642538 11.884019332440 -1058.83277082760 -10.925294402228 -1058.40456109822 0.428209729382 -1061.52483571608 -3.120274617855 -1061.12267878590 0.402156930172 -1061.50297832680 -0.380299540892 -1061.64716534319 -0.144187016389 -1061.68631327959 -0.039147936409 -1061.70496598832 -0.018652708729 -1061.70774729796 -0.002781309635 -1061.70791068242 -0.000163384460 -1061.70792777440 -0.000017091984 -1061.70792944802 -0.000001673618 -1061.70792971983 -0.000000271807 -1061.70792978934 -0.000000069509 -1061.70792981317 -0.000000023833 -1061.70792981527 -0.000000002098 -1061.70792981600 -0.000000000732 -1061.70792981617 -0.000000000173 -1061.70792981622 -0.000000000041 -1061.70792981620 0.000000000019 -1061.70792982 28 1.058598428225e+03 -5.842942453273e+03 2.041358397130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.03899119e+00 9.07494279e-01 -9.71414596e-02 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021957108 0.025484880 0.002432881 -0.024749828 -0.025660079 0.012888758 0.012573534 0.006063264 -0.008556392 0.038144855 0.024309194 -0.011003922 -0.025513447 -0.029606306 0.012002867 0.034410115 0.033030673 0.008468501 0.009001221 -0.016288748 0.003455242 -0.011911623 -0.001631317 0.005667809 -0.024147156 -0.014890165 0.002588069 0.049926536 -0.016603944 -0.003947150 -0.001585094 -0.004120804 -0.001360183 -0.040102922 0.030302159 -0.003082309 0.002137950 -0.050193085 -0.009717311 0.009745365 0.014908168 -0.003918524 -0.000921095 -0.003095467 0.014268550 -0.001502488 0.003240132 -0.014232328 0.019486469 0.011615279 -0.005361582 0.004967260 0.009036433 -0.003512729 0.008785202 0.008730457 0.003428981 -0.003957027 -0.003252670 0.009463509 -0.005576954 0.000647305 -0.009523761 -0.012143259 -0.003842336 -0.000379819 -0.002682977 0.002785770 -0.000586107 0.004368803 0.000672938 0.003856139 0.004107233 0.002297176 -0.003545914 0.004214502 0.000331617 -0.000789763 -0.009479686 0.000233390 -0.000834783 -0.008213645 0.001100253 0.005695175 0.003866079 -0.002132523 -0.003710695 -0.002290972 -0.002034902 0.005293493 -0.002877381 0.000503997 -0.005329324 -0.006122464 -0.001940739 -0.000117378 0.050193085 0.014707978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.74290483915 -1061.74295351759 -0.000048678434 -1061.74295130475 0.000002212839 -1061.74295373700 -0.000002432248 -1061.74295390239 -0.000000165392 -1061.74295403754 -0.000000135147 -1061.74295404462 -0.000000007085 -1061.74295404514 -0.000000000522 -1061.74295404523 -0.000000000090 -1061.74295404524 -0.000000000005 -1061.74295405 10 1.057037236439e+03 -5.794532215405e+03 2.018223438788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.881146 -18.876253 -18.806949 -18.805055 -18.779443 -14.224582 -14.085419 -10.035814 -10.022333 -10.019708 -10.010477 -9.992902 -9.963642 -9.958478 -9.958283 -9.955588 -9.940218 -9.936987 -9.936423 -9.935421 -9.934627 -9.913396 -1.119888 -1.074258 -1.070215 -0.975461 -0.960478 -0.844962 -0.813087 -0.789789 -0.775330 -0.768317 -0.713137 -0.706166 -0.693057 -0.680255 -0.617715 -0.606381 -0.585601 -0.572502 -0.558584 -0.539319 -0.529849 -0.504980 -0.492832 -0.487651 -0.474586 -0.451774 -0.449470 -0.446665 -0.438332 -0.430801 -0.423635 -0.417605 -0.414684 -0.408647 -0.401456 -0.401392 -0.390981 -0.375438 -0.371614 -0.360881 -0.354838 -0.341896 -0.332183 -0.328208 -0.317451 -0.298252 -0.293168 -0.285725 -0.270952 -0.263673 -0.256456 -0.248279 -0.245063 -0.238105 -0.224508 -0.150129 -0.114367 -0.098334 -0.076911 -0.066028 -0.035141 -0.014967 -0.009676 0.017716 0.047132 0.064966 0.066435 0.070565 0.085439 0.092046 0.098171 0.107933 0.110543 0.114048 0.118962 0.120749 0.127593 0.136411 0.140861 0.145172 0.161104 0.170712 0.178546 0.182706 0.187298 0.198086 0.202091 0.206242 0.214354 0.221199 0.234757 0.236784 0.237550 0.246501 0.253265 0.264834 0.272002 0.274725 0.280586 0.282033 0.290949 0.300679 0.306812 0.318840 0.321270 0.327009 0.337732 0.338618 0.341057 0.346635 0.350200 0.356159 0.361095 0.371730 0.373999 0.379311 0.385018 0.396509 0.401361 0.407822 0.412656 0.424183 0.430739 0.434806 0.449436 0.454432 0.470301 0.477813 0.482539 0.485230 0.501975 0.514657 0.519738 0.526798 0.534327 0.541804 0.554872 0.560229 0.565706 0.581076 0.590378 0.600605 0.607779 0.619069 0.635607 0.640578 0.646927 0.665528 0.676223 0.681881 0.693428 0.707099 0.728496 0.737676 0.749361 0.762535 0.786660 0.802358 0.823337 0.843803 0.845821 0.854225 0.869351 0.891169 0.895686 0.909698 0.921847 0.938562 0.948470 0.959264 0.975116 0.991275 1.008826 1.020251 1.030308 1.065655 1.097574 1.110463 1.124543 1.139653 1.141701 1.169764 1.191528 1.207593 1.243293 1.270006 1.316049 1.324001 1.348057 1.404893 1.474450 1.560841 1.680875 1.716394 1.729414 1.741679 22.233738 22.372830 22.414173 22.469018 22.503147 22.523687 22.536026 22.568894 22.598199 22.616558 22.653438 22.669138 22.694925 22.743906 22.757910 31.325247 31.457463 41.444101 41.471140 41.478686 41.524703 41.541727 29.115032 29.115526 29.116934 29.117150 29.116740 22.046880 22.047483 15.954608 15.956210 15.954127 15.952781 15.950795 15.954814 15.950844 15.953624 15.954149 15.954195 15.954349 15.955818 15.955609 15.955706 15.954372 2.455563 2.493289 2.423573 2.638582 2.806982 2.093001 1.595673 1.934143 1.842275 1.926477 1.689548 1.623098 1.651776 1.978109 1.699335 1.707326 1.688432 1.559467 2.040858 1.519548 1.467812 2.326086 1.586933 1.636933 1.711714 1.431402 2.262746 1.612443 1.544601 1.586110 1.604613 1.356899 1.625857 1.245265 1.242933 1.575500 1.789433 1.984202 2.196679 1.344177 1.575639 1.437157 1.494922 1.650505 1.657398 1.585159 1.938845 1.642713 2.463135 2.423334 1.146090 1.581716 2.534521 1.552860 2.347487 2.467077 1.900036 2.085366 1.841888 1.420836 2.019582 2.567443 2.275476 2.183004 2.582014 2.586867 2.227637 1.589391 2.003676 1.399926 1.844993 1.639408 1.308195 1.640927 1.237674 1.251115 1.251900 1.853168 1.250902 1.342818 1.656748 1.510332 1.468183 1.890489 1.793665 1.248713 2.089763 1.640213 1.534464 1.554627 1.348378 1.840150 1.600436 1.522200 1.529694 2.208655 1.496306 1.487912 1.691966 2.001162 1.458452 1.664114 1.554234 1.488355 1.671820 1.965388 1.758982 1.721620 1.864350 1.831022 1.686212 1.852163 1.745148 1.667392 1.846275 2.062876 1.820468 1.765062 2.234168 2.256503 2.233168 2.167334 2.036210 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.149906 -0.162940 -0.198941 -0.206853 -0.188954 -0.004373 0.058408 -0.009070 0.141283 -0.009354 0.333714 0.299618 0.134931 -0.325550 -0.394929 -0.389835 -0.334196 0.266941 -0.775195 -0.229547 -0.221421 -0.234403 0.292407 0.258484 0.256480 0.295206 0.254358 0.237553 0.272096 0.244791 0.244245 0.244949 0.00000 -14.22458 -14.08542 -10.03581 -10.02233 -10.01971 -10.01048 -9.99290 -9.96364 -9.95848 -9.95828 -9.95559 -9.94022 -9.93699 -9.93642 -9.93542 -9.93463 -9.91340 -1.11989 -1.07426 -1.07021 -0.97546 -0.96048 -0.84496 -0.81309 -0.78979 -0.77533 -0.76832 -0.71314 -0.70617 -0.69306 -0.68025 -0.61771 -0.60638 -0.58560 -0.57250 -0.55858 -0.53932 -0.52985 -0.50498 -0.49283 -0.48765 -0.47459 -0.45177 -0.44947 -0.44666 -0.43833 -0.43080 -0.42364 -0.41760 -0.41468 -0.40865 -0.40146 -0.40139 -0.39098 -0.37544 -0.37161 -0.36088 -0.35484 -0.34190 -0.33218 -0.32821 -0.31745 -0.29825 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22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13264 0.85891 0.97905 0.92018 1.01472 1.11636 1.20842 0.26703 0.30573 0.40576 1.13241 0.85920 0.96125 0.89735 1.03731 1.15616 1.22274 0.21781 0.30483 0.43530 1.13258 0.85908 0.98110 0.87749 0.96024 1.35322 1.04041 0.31409 0.43615 0.22951 1.13279 0.85880 0.99286 0.93543 0.87619 1.34699 1.05435 0.19062 0.44502 0.37422 1.13279 0.85878 0.99471 0.93356 1.27196 0.95700 1.04680 0.39702 0.23126 0.37013 1.16040 0.82952 0.94468 0.85459 0.69201 1.04974 0.96360 0.02460 0.24421 0.26511 1.15960 0.83055 0.89091 0.62954 0.96800 0.97518 0.98624 0.07633 0.12536 0.30722 1.17425 0.81379 0.74567 0.46264 0.88431 0.89680 0.86050 -0.03770 0.00094 0.17128 1.17446 0.81363 0.77414 0.44639 0.96944 0.76360 0.79461 -0.12535 0.04521 0.17465 1.17433 0.81372 0.76794 0.42570 0.91795 0.85462 0.83390 -0.04991 0.09475 0.16449 1.17430 0.81385 0.75149 0.46326 0.88231 0.85106 0.88991 -0.09882 0.09075 -0.10601 1.17440 0.81380 0.77268 0.38667 0.92608 0.75964 0.85316 -0.11920 -0.09007 0.20355 1.17464 0.81374 0.78980 0.39706 0.70006 0.92330 0.82476 0.13836 0.07805 0.05405 1.17433 0.81413 0.75285 0.54176 0.87751 0.96259 0.79306 0.00330 0.17327 0.22828 1.17439 0.81400 0.75336 0.56374 0.91230 0.82142 0.87491 0.03994 0.20555 0.19156 1.17438 0.81396 0.75256 0.57326 0.93001 0.80777 0.87275 0.09929 0.18009 0.16162 1.17437 0.81416 0.75860 0.51703 0.96322 0.88586 0.77035 0.14518 0.06048 0.22052 1.17434 0.81408 0.77824 0.25101 0.72450 0.89242 0.92371 -0.01945 -0.01393 0.19385 1.17419 0.81426 0.72867 0.70872 0.93049 0.87394 0.93615 0.21161 0.14513 0.23047 1.17441 0.81413 0.75506 0.53824 0.92123 0.81216 0.87199 0.06771 0.15123 0.12398 1.17441 0.81411 0.75519 0.53130 0.90746 0.82016 0.87854 -0.00556 0.21329 0.14960 1.17444 0.81413 0.75784 0.54117 0.93680 0.80573 0.85290 0.14250 0.15160 0.05392 0.50593 0.20511 0.51233 0.22259 0.51532 0.22940 0.50380 0.20034 0.50623 0.24284 0.49798 0.23294 0.50472 0.23572 0.51478 0.24682 0.51465 0.24501 0.51472 0.24598 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 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.208795 -0.224362 -0.183863 -0.207265 -0.194020 -0.028456 0.051069 0.027540 0.169236 0.002516 0.287898 0.319299 0.106182 -0.321068 -0.351164 -0.365712 -0.309763 0.281241 -0.753636 -0.230143 -0.238496 -0.231036 0.288953 0.265080 0.255280 0.295862 0.250933 0.269082 0.259555 0.238403 0.240345 0.239305 0.00000 -2.33795933e+00 5.75387114e-01 6.33683573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9425 1.4625 1.6107 6.3282 -118.6050 -128.3367 -129.9147 25.3083 3.2493 -1.9093 7.0138 -2.7179 -4.2959 25.3083 3.2493 -1.9093 -228.3368 12.4441 25.2307 12.0911 78.3382 30.7579 0.9859 -0.4529 -5.7237 -25.5304 -8864.1240 -1428.3162 -595.8530 632.5389 182.7738 182.8965 -241.6083 181.8755 -229.2581 -1793.8282 -1524.2664 -341.2844 -2.4155 93.0482 -0.6030 0 -1061.742954 8.091E-9 3.567E-5 5.2145954,-2.0207189,-3.1938765,18.8160707,2.4157707,-1.4195017 C01 [X(C15H10N2O5)] -2.3379593 0.5753871 0.6336836 @ -0.000004383 -0.000009014 0.000016918 -0.000079975 0.000021691 0.000093371 -0.000014614 -0.000000909 0.000017319 0.000001961 0.000004480 0.000000119 -0.000008693 0.000002285 -0.000015898 0.000045075 0.000051757 0.000077218 -0.000023270 -0.000005881 -0.000017913 -0.000124265 0.000089876 0.000000916 -0.000002170 -0.000022240 0.000038775 0.000001547 -0.000114291 -0.000104820 0.000004882 -0.000003449 -0.000029076 0.000005189 -0.000003038 -0.000023659 0.000031061 -0.000039438 -0.000009578 0.000039312 0.000001996 -0.000034912 0.000003071 0.000000997 -0.000009630 0.000014235 -0.000012681 0.000009639 -0.000036143 0.000004112 0.000083695 0.000131518 0.000012895 -0.000077376 0.000034930 0.000027861 -0.000007397 0.000004748 0.000005109 0.000015148 0.000006065 0.000009101 0.000004712 0.000005808 0.000006728 -0.000003793 -0.000015611 -0.000009195 -0.000000253 0.000003806 -0.000000922 0.000005510 0.000003320 0.000003166 -0.000012237 0.000009327 -0.000018080 0.000000225 -0.000015250 0.000012866 -0.000014629 -0.000011093 -0.000002557 -0.000003815 -0.000010099 -0.000021759 -0.000004287 0.000000609 -0.000001346 0.000001361 0.000001098 0.000005868 0.000000412 -0.000001996 0.000004007 0.000003932 288.1708999999998 AuxInfo=1/0/N:19,22,20,21,15,16,14,17,13,11,12,18,8,10,9,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1/rA:32OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1;s4s5;;s1s8;s6s8;s9;s2s10;s3s8;s12;s11;s11;s14;s2s7s17;s13;s15;s16;s20s21;s14;s15;s16;s17;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000028855 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:19,22,20,21,15,16,14,17,13,11,12,18,8,10,9,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1/rA:32OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1;s4s5;;s1s8;s6s8;s9;s2s10;s3s8;s12;s11;s11;s14;s2s7s17;s13;s15;s16;s20s21;s14;s15;s16;s17;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26431.inp" -scrdir="/scratch/" chk=000028855-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000041 0.089137 0.029735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.736903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1657.5285577890 240 568 240 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:19,22,20,21,15,16,14,17,13,11,12,18,8,10,9,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1/rA:32OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1;s4s5;;s1s8;s6s8;s9;s2s10;s3s8;s12;s11;s11;s14;s2s7s17;s13;s15;s16;s20s21;s14;s15;s16;s17;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.601339 0.000000 4.551998 3.097635 0.000000 8.094135 3.579330 5.892541 0.000000 7.148755 2.707794 4.468228 2.301048 0.000000 1.451609 3.627912 4.394951 6.929050 6.291182 0.000000 7.011966 2.423693 4.745077 1.298186 1.291821 5.950652 0.000000 2.279696 3.011872 2.395280 6.565661 5.274696 2.341064 5.365268 0.000000 1.412106 4.309808 3.541993 7.887570 6.614006 2.337866 6.700466 1.394818 0.000000 2.220121 2.429408 3.167226 5.904031 5.072702 1.363127 4.833379 1.446212 2.253821 0.000000 2.442522 5.628110 4.301035 9.183776 7.723036 3.695456 7.956866 2.641829 1.463789 3.711260 0.000000 3.609966 1.408686 3.404642 4.548552 4.087709 2.427070 3.588190 2.604544 3.673883 1.451876 5.112339 0.000000 3.756100 2.997593 1.259651 6.214423 4.602635 3.781990 4.967006 1.507991 2.622642 2.628712 3.387035 3.222983 0.000000 4.511338 2.295492 4.531040 4.281389 4.553094 3.129108 3.678279 3.920867 4.858753 2.620472 6.314137 1.396113 4.552953 0.000000 2.848270 6.727798 5.705573 10.298233 8.881149 4.272900 9.085366 3.838296 2.498258 4.658171 1.423399 6.098149 4.740845 7.211770 0.000000 3.717844 6.098688 4.066368 9.522218 7.898297 4.817209 8.274777 3.218436 2.510248 4.532558 1.422990 5.802879 3.350366 7.059908 2.457040 0.000000 5.788203 2.299425 4.920527 2.922336 3.686716 4.449168 2.574975 4.826045 5.951098 3.718796 7.384752 2.278323 5.096169 1.434019 8.368521 8.000239 0.000000 5.783859 1.396245 4.157466 2.319048 2.348873 4.627236 1.436506 4.365386 5.641598 3.590828 6.994059 2.234328 4.300652 2.258684 8.073833 7.461654 1.391105 0.000000 4.603495 3.767977 2.441083 6.680780 4.695066 4.803791 5.391739 2.586693 3.363874 3.751120 3.742238 4.305421 1.517250 5.672679 4.949460 3.528955 6.047422 5.030439 0.000000 4.240074 7.997489 6.662996 11.552564 10.014617 5.673296 10.313808 5.064823 3.790044 6.010890 2.454557 7.444733 5.744046 8.586512 1.408815 2.828670 9.721833 9.366234 5.760626 0.000000 4.865981 7.477825 5.332699 10.868756 9.156614 6.093301 9.609640 4.614798 3.798514 5.915047 2.454788 7.206238 4.667002 8.460658 2.828767 1.409555 9.408338 8.845901 4.600990 2.448415 0.000000 5.080209 8.328164 6.511603 11.815161 10.141243 6.456343 10.552680 5.383685 4.300941 6.545160 2.837188 7.929213 5.717912 9.143849 2.449179 2.449178 10.191047 9.713087 5.616746 1.415329 1.414673 0.000000 4.513079 3.340775 5.259619 5.187834 5.633129 3.103511 4.711115 4.424747 5.126987 3.036290 6.560360 2.211135 5.271189 1.087299 7.330167 7.409069 2.265537 3.316223 6.475938 8.712760 8.780236 9.364618 0.000000 2.518997 6.733688 6.193721 10.273085 9.007599 3.897682 9.106326 4.053595 2.707429 4.558835 2.180336 5.974075 5.193919 6.973256 1.094454 3.446662 8.188677 8.019635 5.479997 2.178350 3.923201 3.443390 6.991545 0.000000 4.064653 5.599294 3.180790 8.875013 7.239580 4.905519 7.644577 2.970922 2.742671 4.346410 2.189652 5.447482 2.688334 6.706881 3.452513 1.095110 7.527067 6.914620 2.996311 3.922978 2.170101 3.437507 7.146393 4.355542 0.000000 6.759995 3.342091 5.892723 2.833191 4.233174 5.376620 2.977918 5.899482 7.000648 4.756407 8.441326 3.336143 6.151369 2.271908 9.402856 9.062546 1.086587 2.209144 7.093915 10.766007 10.471776 11.253598 2.765438 9.184403 8.574199 0.000000 4.357169 4.546914 3.280948 7.626364 5.656513 4.851793 6.328768 2.769549 3.076667 4.048155 3.108284 4.874565 2.189815 6.270131 4.153695 2.924438 6.802097 5.874797 1.103428 4.850837 3.852731 4.726504 6.975884 4.737912 2.703352 7.872571 0.000000 4.925485 3.335529 2.999710 6.008968 3.942416 4.895695 4.722347 2.973700 3.883251 3.809964 4.470874 4.103882 2.134162 5.420386 5.562716 4.491946 5.624845 4.502937 1.108378 6.462554 5.569245 6.467347 6.310522 5.929322 4.057024 6.640054 1.781620 0.000000 5.577689 4.423737 2.607494 6.960856 4.881462 5.790653 5.715847 3.500620 4.275711 4.676439 4.478216 5.106879 2.163207 6.421423 5.717115 3.936858 6.660453 5.557303 1.101303 6.364579 4.833792 5.989504 7.264642 6.366604 3.220286 7.662546 1.813431 1.789354 0.000000 4.886202 8.866985 7.712132 12.423145 10.921804 6.320597 11.196297 5.989110 4.666852 6.815915 3.445059 8.254512 6.761887 9.341377 2.170530 3.923669 10.517455 10.219326 6.747178 1.095005 3.441509 2.180445 9.398269 2.505502 5.017868 11.544341 5.800416 7.378426 7.382791 0.000000 5.828641 8.022026 5.579360 11.275309 9.493550 6.978505 10.023600 5.303794 4.678098 6.664217 3.444679 7.868788 5.081296 9.133407 3.923657 2.170395 9.997399 9.360189 4.922534 3.442000 1.094966 2.180592 9.506353 5.018074 2.490967 11.052066 4.274284 5.951144 4.910441 4.348415 0.000000 6.146334 9.391939 7.478708 12.854154 11.127459 7.537430 11.584804 6.464068 5.396188 7.639773 3.932437 9.019965 6.722379 10.237318 3.440974 3.440651 11.278426 10.778848 6.528512 2.181509 2.180209 1.095249 10.451999 4.348370 4.339567 12.342214 5.615686 7.386287 6.803015 2.513451 2.512891 0.000000 C15H10N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:19,22,20,21,15,16,14,17,13,11,12,18,8,10,9,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1/rA:32OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1;s4s5;;s1s8;s6s8;s9;s2s10;s3s8;s12;s11;s11;s14;s2s7s17;s13;s15;s16;s20s21;s14;s15;s16;s17;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7336600 0.1379191 0.1214824 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 61218 LenC2= 9778 LenP2D= 31534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.86D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.27168915474 -1060.63157481412 0.640114340614 -1059.28245367322 1.349121140904 -1061.43612948809 -2.153675814873 -1061.52864550147 -0.092516013372 -1061.54059871747 -0.011953216001 -1061.66556072613 -0.124962008666 -1061.74037287914 -0.074812153007 -1061.74124571203 -0.000872832896 -1061.74280856053 -0.001562848493 -1061.74292555053 -0.000116990000 -1061.74293728073 -0.000011730199 -1061.74294210983 -0.000004829106 -1061.74295822748 -0.000016117650 -1061.74295473669 0.000003490789 -1061.74295618198 -0.000001445288 -1061.74295540722 0.000000774765 -1061.74296215144 -0.000006744227 -1061.74296245164 -0.000000300194 -1061.74296246205 -0.000000010411 -1061.74296246259 -0.000000000543 -1061.74296246267 -0.000000000074 -1061.74296246268 -0.000000000013 -1061.74296246 23 1.057037204210e+03 -5.794532088159e+03 2.018223363697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 1.06D+03 1.73D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 9.46D+02 1.21D+01. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 2.28D+00 1.41D-01. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 2.81D-03 5.47D-03. 87 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 6.95D-07 7.14D-05. 27 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 9.01D-11 1.83D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 2.55D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 501 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.123 1.715 193.175 -12.568 -2.742 105.273 671.524 20.408 478.160 -52.580 -7.256 206.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3465.700S Wed May 3 15:35:41 2017 -18.88115 -18.87625 -18.80695 -18.80505 -18.77944 -14.22458 -14.08542 -10.03582 -10.02233 -10.01971 -10.01047 -9.99291 -9.96364 -9.95847 -9.95828 -9.95559 -9.94022 -9.93699 -9.93642 -9.93542 -9.93463 -9.91339 -1.11989 -1.07426 -1.07021 -0.97546 -0.96048 -0.84496 -0.81309 -0.78979 -0.77533 -0.76832 -0.71314 -0.70616 -0.69306 -0.68026 -0.61772 -0.60638 -0.58560 -0.57250 -0.55859 -0.53932 -0.52985 -0.50498 -0.49284 -0.48765 -0.47459 -0.45177 -0.44947 -0.44667 -0.43833 -0.43080 -0.42364 -0.41760 -0.41468 -0.40864 -0.40145 -0.40139 -0.39098 -0.37544 -0.37161 -0.36088 -0.35484 -0.34190 -0.33218 -0.32821 -0.31745 -0.29825 -0.29317 -0.28572 -0.27095 -0.26367 -0.25645 -0.24828 -0.24506 -0.23810 -0.22451 -0.15013 -0.11437 -0.09833 -0.07691 -0.06602 -0.03514 -0.01497 -0.00967 0.01771 0.04713 0.06496 0.06643 0.07056 0.08544 0.09204 0.09817 0.10793 0.11055 0.11405 0.11896 0.12075 0.12761 0.13640 0.14086 0.14517 0.16111 0.17071 0.17854 0.18270 0.18729 0.19809 0.20210 0.20625 0.21433 0.22116 0.23476 0.23679 0.23754 0.24649 0.25326 0.26483 0.27200 0.27473 0.28058 0.28202 0.29094 0.30067 0.30682 0.31883 0.32125 0.32700 0.33772 0.33860 0.34107 0.34660 0.35016 0.35614 0.36108 0.37171 0.37399 0.37929 0.38503 0.39650 0.40131 0.40783 0.41266 0.42418 0.43074 0.43480 0.44945 0.45443 0.47032 0.47779 0.48256 0.48524 0.50197 0.51463 0.51973 0.52680 0.53433 0.54182 0.55487 0.56023 0.56572 0.58105 0.59035 0.60060 0.60782 0.61905 0.63560 0.64059 0.64685 0.66552 0.67622 0.68188 0.69344 0.70711 0.72850 0.73770 0.74936 0.76253 0.78667 0.80236 0.82334 0.84382 0.84582 0.85424 0.86936 0.89118 0.89571 0.90971 0.92185 0.93854 0.94851 0.95927 0.97511 0.99125 1.00886 1.02024 1.03029 1.06561 1.09758 1.11049 1.12455 1.13963 1.14171 1.16977 1.19151 1.20757 1.24329 1.27000 1.31602 1.32400 1.34806 1.40493 1.47442 1.56083 1.68087 1.71640 1.72942 1.74167 22.23374 22.37283 22.41417 22.46902 22.50315 22.52369 22.53602 22.56889 22.59820 22.61656 22.65344 22.66914 22.69492 22.74391 22.75791 31.32525 31.45747 41.44410 41.47114 41.47868 41.52470 41.54173 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 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.208779 -0.224340 -0.183837 -0.207262 -0.194034 -0.028446 0.051096 0.027670 0.169180 0.002424 0.287867 0.319235 0.106146 -0.321032 -0.351039 -0.365753 -0.309670 0.281197 -0.753570 -0.230186 -0.238433 -0.231056 0.288942 0.265023 0.255276 0.295821 0.250910 0.269053 0.259530 0.238425 0.240328 0.239318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.208779 -0.224340 -0.183837 -0.207262 -0.194034 -0.028446 0.051096 0.027670 0.169180 0.002424 0.287867 0.319235 0.106146 -0.032090 -0.086017 -0.110477 -0.013849 0.281197 0.025922 0.008239 0.001895 0.008262 0.00000 2.38214620e+00 6.68402165e-01 -2.78658294e-01 3.55123262e+02 1.71452451e+00 1.93174967e+02 -1.25680120e+01 -2.74203958e+00 1.05273383e+02 -6.2275 -0.0006 -0.0005 -0.0003 0.5773 3.9100 16.0304 28.5919 41.8831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4585 28.5748 41.8809 43.8432 60.5889 74.0201 91.8541 113.4111 131.1924 143.5297 154.8284 187.0042 208.3789 225.3282 268.2626 298.3641 348.4505 363.5937 401.6287 405.8240 433.1382 462.4405 491.7708 523.5629 542.7343 566.1033 600.6702 608.1847 618.0817 629.7965 663.8748 685.1513 696.4552 698.1668 736.6204 742.7810 779.8455 827.3894 855.1523 856.6083 883.3146 908.3994 921.7599 932.8640 939.0362 953.1882 984.0984 988.5724 1002.5637 1005.8039 1012.5260 1024.7455 1025.7463 1039.9546 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