Gaussian 09 GINC-KIMIK2028 CBGUSER 000248022 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,16,18,14,15,13,12,9,17,5,11,8,10,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:36OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s4s6;;s3s5;s4s9;s6s10;s5;s8;s7;s9s14;s2s13;s15s17;s9;s11;s19;s20s21;s2;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23865.inp" -scrdir="/scratch/" chk=000248022.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 12 12 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 5 5 6 6 7 8 9 9 9 10 11 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 23 6 7 17 23 10 8 11 7 10 13 8 12 15 14 11 16 19 12 20 24 17 25 16 26 18 27 28 18 29 21 30 22 31 22 32 33 34 35 36 1.392 1.3992 1.3788 1.4472 1.2121 1.3356 1.3876 1.4046 1.4941 1.3962 1.487 1.3444 1.402 1.4356 1.4259 1.4287 1.4295 1.4707 1.4356 1.0964 1.4072 1.0945 1.372 1.0908 1.3931 1.0887 1.0908 1.407 1.0874 1.3719 1.0895 1.3702 1.0921 1.4287 1.09 1.0905 1.0935 1.0991 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 17 8 7 7 10 1 1 8 1 1 5 4 4 6 11 11 16 3 3 5 4 4 9 6 6 10 5 5 17 8 8 16 7 7 18 9 9 14 2 2 13 15 15 17 9 9 21 11 11 22 19 19 22 20 20 21 2 2 2 34 34 35 1 2 4 5 5 5 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 7 23 11 10 13 13 8 12 12 5 15 15 6 14 14 16 19 19 5 12 12 9 20 20 10 24 24 17 25 25 16 26 26 18 27 27 14 28 28 13 18 18 17 29 29 21 30 30 22 31 31 22 32 32 21 33 33 34 35 36 35 36 36 117.3332 117.8372 118.2724 119.9154 118.5616 121.5228 108.5028 123.6271 127.8644 122.9321 114.2552 122.8126 116.4901 123.3078 120.2012 117.9944 118.8917 123.1139 122.8712 123.7342 113.3945 121.8571 118.2964 119.8465 122.7937 121.0448 116.1571 118.9745 120.422 120.6035 118.7395 119.0301 122.2301 118.4632 120.1019 121.4348 119.8286 119.0963 121.075 112.5938 125.4957 121.9105 119.2775 119.6265 121.096 120.19 118.7097 121.1004 119.5558 118.2274 122.2168 120.7577 120.8 118.4423 120.7583 120.7175 118.5242 110.4949 101.4912 110.484 110.8318 112.2105 110.8404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 23 23 17 17 17 11 11 8 8 10 10 13 13 7 7 13 13 7 7 10 10 1 1 12 12 1 1 8 8 1 1 5 5 4 4 6 6 16 16 19 19 11 11 19 19 11 11 16 16 3 3 5 5 4 4 9 9 5 5 25 25 8 8 26 26 7 7 27 27 2 2 13 13 9 9 30 30 11 11 31 31 19 19 32 32 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 6 6 7 7 17 17 23 23 23 8 8 11 11 7 7 7 7 10 10 10 10 13 13 13 13 8 8 8 8 12 12 12 12 15 15 15 15 14 14 14 14 11 11 11 11 16 16 16 16 19 19 19 19 12 12 12 12 20 20 20 20 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 8 12 5 15 13 18 34 35 36 6 14 9 20 1 15 1 15 3 12 3 12 17 25 17 25 4 14 4 14 10 24 10 24 18 27 18 27 16 26 16 26 4 20 4 20 14 28 14 28 21 30 21 30 6 24 6 24 22 31 22 31 2 18 2 18 9 28 9 28 17 29 17 29 15 29 15 29 22 32 22 32 21 33 21 33 20 33 20 33 -179.818 -0.6268 0.7125 -179.335 -179.6075 0.4211 62.2086 179.8159 -62.5715 -179.4994 0.1501 -0.0426 179.969 -0.3009 179.7506 179.8335 -0.115 179.675 -0.2018 -0.4635 179.6598 0.0297 179.9961 -179.8336 0.1327 -159.492 20.847 21.361 -158.3 0.1205 179.3214 179.149 -1.6501 -179.8352 0.2848 0.1174 -179.7627 -0.1484 179.6351 179.4886 -0.7279 -0.0628 179.9254 179.9576 -0.0542 0.0638 -179.9468 -179.9575 0.0319 0.0306 -179.9694 -179.9479 0.052 -179.5802 1.1826 0.2953 -178.9419 -179.9691 0.0436 0.0422 -179.945 -179.9231 0.0494 0.1106 -179.9168 0.0339 -179.9552 -179.7423 0.2685 -0.0346 -179.9868 179.8438 -0.1084 179.9218 -0.1267 -0.047 179.9044 0.0053 -179.9982 -179.9946 0.0019 -0.006 179.9938 179.9807 -0.0194 -0.0181 179.9821 179.9854 -0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 70647 LenC2= 10848 LenP2D= 34758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.57D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00510 0.01064 0.01140 0.01654 0.01686 0.01695 0.01726 0.01788 0.01861 0.01906 0.01925 0.01938 0.01945 0.01972 0.01981 0.01991 0.01996 0.02036 0.02065 0.02075 0.02083 0.02088 0.02108 0.02120 0.02128 0.02156 0.02171 0.02263 0.02320 0.02381 0.04208 0.09910 0.10621 0.13850 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16035 0.16048 0.16447 0.22002 0.22279 0.22475 0.22673 0.23040 0.23625 0.24373 0.24604 0.24706 0.24819 0.24982 0.25000 0.25000 0.25059 0.25326 0.25984 0.29101 0.31309 0.33786 0.33885 0.34103 0.34267 0.34401 0.34414 0.34571 0.34615 0.34725 0.34757 0.34819 0.34857 0.34924 0.35106 0.35428 0.36461 0.38612 0.39163 0.39523 0.40153 0.40262 0.40418 0.41406 0.41624 0.44194 0.44637 0.45003 0.45631 0.45824 0.46392 0.47219 0.48733 0.49642 0.50563 0.51846 0.53883 0.56441 0.79418 RFO step: Lambda=-4.78826781D-07. 1 2 3 0.00202724 0.00000350 0.00000000 0.00000147 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.64784 2.66793 2.64685 2.76911 2.41140 2.55843 2.61321 2.68678 2.82342 2.66753 2.80199 2.60262 2.65972 2.71863 2.74348 2.70752 2.70424 2.76512 2.70820 2.06328 2.66458 2.06731 2.63205 2.06300 2.65936 2.06690 2.07128 2.69453 2.06626 2.64032 2.07237 2.63891 2.06759 2.70806 2.06995 2.06984 2.09278 2.07774 2.09279 2.06956 2.05788 2.06543 2.09592 2.07157 2.11569 1.96086 2.13557 2.18675 2.12667 2.03558 2.12093 2.02922 2.14761 2.10635 2.04748 2.08149 2.15422 2.13464 2.15075 1.99779 2.13663 2.06598 2.08057 2.14086 2.05582 2.08650 2.10123 2.07322 2.10873 2.07617 2.08225 2.12476 2.08299 2.08674 2.11345 2.09305 2.08596 2.10418 2.01896 2.16711 2.09711 2.09253 2.07852 2.11213 2.10007 2.08019 2.10293 2.09828 2.05530 2.12960 2.10157 2.09642 2.08519 2.10439 2.09432 2.08448 1.94420 1.83189 1.94404 1.91324 1.91559 1.91312 3.14111 0.00031 -0.00030 3.14121 -3.13895 0.00294 1.06956 3.13870 -1.07557 3.13956 0.00078 -0.00009 3.14095 0.00007 -3.14144 -3.14150 0.00017 3.14120 0.00016 -0.00042 -3.14146 -0.00010 3.14150 3.14152 -0.00007 3.14074 -0.00359 -0.00168 3.13718 -0.00007 -3.14133 -3.14076 0.00117 3.14158 -0.00016 -0.00009 3.14135 -0.00102 3.14071 -3.13968 0.00205 -0.00034 -3.14138 3.14149 0.00046 0.00009 -3.14121 3.14143 0.00013 -0.00020 3.14138 -3.14153 0.00004 -3.14119 0.00006 -0.00016 3.14109 -3.14152 0.00028 -0.00046 3.14135 -3.14136 -0.00005 0.00023 3.14154 0.00054 -3.14134 -3.14119 0.00011 -0.00006 3.14135 -3.14150 -0.00010 3.14142 0.00001 0.00014 -3.14127 -0.00006 3.14157 3.14155 0.00000 0.00020 -3.14134 3.14157 0.00004 0.00006 -3.14158 -3.14157 -0.00003 0.00010 0.00007 0.00001 0.00002 -0.00033 0.00003 0.00005 0.00001 0.00005 -0.00002 0.00005 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00002 0.00009 0.00000 -0.00001 0.00002 0.00000 0.00008 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00004 0.00000 0.00002 0.00001 0.00001 0.00004 0.00000 0.00004 0.00001 -0.00007 0.00001 0.00003 0.00002 -0.00005 0.00009 -0.00004 -0.00006 -0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00005 0.00002 -0.00006 0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00005 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 -0.00015 0.00001 -0.00023 -0.00011 0.00009 0.00003 0.00024 0.00004 0.00004 -0.00009 0.00008 0.00005 -0.00008 0.00007 0.00010 0.00031 0.00002 0.00001 0.00008 -0.00001 -0.00003 0.00005 0.00006 0.00000 0.00001 -0.00009 0.00008 -0.00001 0.00002 0.00001 0.00000 0.00012 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00044 -0.00006 0.00004 -0.00002 -0.00002 -0.00017 0.00006 0.00011 0.00004 -0.00006 0.00002 0.00003 0.00010 -0.00014 0.00004 0.00000 -0.00004 0.00014 0.00002 -0.00017 0.00000 -0.00007 0.00007 0.00006 0.00027 -0.00033 -0.00004 0.00016 -0.00012 -0.00005 -0.00002 0.00006 0.00000 -0.00003 0.00002 -0.00003 -0.00003 0.00006 0.00017 -0.00026 0.00010 -0.00005 0.00015 -0.00010 -0.00003 -0.00004 0.00007 -0.00005 -0.00002 0.00008 0.00000 0.00006 -0.00006 0.00001 0.00006 -0.00007 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00045 -0.00040 0.00017 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0.00012 0.00007 0.00007 -0.00014 0.00006 0.00000 -0.00006 -0.00006 -0.00015 0.00021 -0.00002 -0.00016 0.00019 0.00002 0.00022 -0.00023 -0.00003 0.00024 -0.00021 -0.00010 0.00007 0.00002 -0.00001 -0.00001 0.00004 0.00012 -0.00047 0.00026 0.00040 -0.00078 -0.00092 0.00061 0.00058 0.00067 0.00226 -0.00118 0.00005 0.00091 0.00012 -0.00002 0.00012 -0.00002 0.00025 -0.00030 0.00025 -0.00030 0.00006 0.00004 0.00006 0.00004 0.00090 0.00425 0.00150 0.00485 0.00028 -0.00035 -0.00038 -0.00101 -0.00015 -0.00001 -0.00001 0.00012 0.00157 0.00135 -0.00202 -0.00223 0.00066 -0.00021 0.00037 -0.00051 -0.00026 -0.00064 0.00005 -0.00033 0.00025 0.00027 -0.00007 -0.00005 -0.00045 0.00019 0.00011 0.00075 -0.00034 -0.00054 0.00049 0.00030 -0.00020 -0.00007 -0.00019 -0.00005 -0.00078 -0.00039 -0.00056 -0.00017 0.00000 0.00012 -0.00013 -0.00001 0.00019 0.00006 0.00004 -0.00009 0.00004 0.00002 0.00001 -0.00001 -0.00021 -0.00025 -0.00001 -0.00005 -0.00006 -0.00002 -0.00004 -0.00001 2.64812 2.66807 2.64689 2.76919 2.41076 2.55839 2.61337 2.68678 2.82369 2.66745 2.80218 2.60248 2.65971 2.71876 2.74331 2.70757 2.70432 2.76556 2.70821 2.06326 2.66465 2.06732 2.63219 2.06293 2.65939 2.06693 2.07130 2.69462 2.06631 2.64033 2.07240 2.63894 2.06759 2.70816 2.06997 2.06987 2.09287 2.07776 2.09288 2.06956 2.05789 2.06542 2.09608 2.07165 2.11545 1.96114 2.13547 2.18657 2.12667 2.03567 2.12084 2.02928 2.14765 2.10626 2.04757 2.08153 2.15409 2.13488 2.15083 1.99747 2.13661 2.06594 2.08063 2.14112 2.05622 2.08585 2.10129 2.07355 2.10835 2.07610 2.08222 2.12487 2.08302 2.08663 2.11353 2.09302 2.08586 2.10430 2.01903 2.16718 2.09697 2.09259 2.07852 2.11208 2.10001 2.08004 2.10314 2.09826 2.05513 2.12979 2.10159 2.09663 2.08496 2.10436 2.09456 2.08427 1.94410 1.83196 1.94406 1.91323 1.91558 1.91316 3.14122 -0.00016 -0.00004 -3.14158 -3.13973 0.00202 1.07017 3.13928 -1.07490 -3.14136 -0.00040 -0.00005 -3.14132 0.00019 -3.14146 -3.14138 0.00016 3.14144 -0.00014 -0.00017 3.14143 -0.00004 3.14154 3.14158 -0.00003 -3.14155 0.00066 -0.00017 -3.14115 0.00021 3.14151 -3.14115 0.00016 3.14143 -0.00018 -0.00010 3.14147 0.00054 -3.14112 3.14148 -0.00019 0.00032 -3.14159 -3.14133 -0.00005 -0.00017 3.14133 3.14148 -0.00020 0.00005 -3.14154 3.14158 -0.00001 3.14155 0.00025 -0.00005 -3.14135 3.14132 -0.00025 0.00003 -3.14154 -3.14156 -0.00012 0.00004 3.14148 -0.00024 3.14145 3.14143 -0.00006 -0.00006 3.14147 3.14155 -0.00011 -3.14158 0.00008 0.00017 -3.14135 -0.00003 3.14159 3.14156 -0.00001 -0.00001 -3.14158 3.14156 -0.00001 0.00001 3.14158 3.14158 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000035 0.008914 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.403161e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 5 5 6 6 7 8 9 9 9 10 11 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 23 6 7 17 23 10 8 11 7 10 13 8 12 15 14 11 16 19 12 20 24 17 25 16 26 18 27 28 18 29 21 30 22 31 22 32 33 34 35 36 1.4012 1.4118 1.4007 1.4654 1.2761 1.3539 1.3828 1.4218 1.4941 1.4116 1.4827 1.3772 1.4075 1.4386 1.4518 1.4328 1.431 1.4632 1.4331 1.0918 1.41 1.094 1.3928 1.0917 1.4073 1.0938 1.0961 1.4259 1.0934 1.3972 1.0966 1.3964 1.0941 1.433 1.0954 1.0953 1.1075 1.0995 1.1075 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 17 8 7 7 10 1 1 8 1 1 5 4 4 6 11 11 16 3 3 5 4 4 9 6 6 10 5 5 17 8 8 16 7 7 18 9 9 14 2 2 13 15 15 17 9 9 21 11 11 22 19 19 22 20 20 21 2 2 2 34 34 35 1 2 4 5 5 5 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 7 23 11 10 13 13 8 12 12 5 15 15 6 14 14 16 19 19 5 12 12 9 20 20 10 24 24 17 25 25 16 26 26 18 27 27 14 28 28 13 18 18 17 29 29 21 30 30 22 31 31 22 32 32 21 33 33 34 35 36 35 36 36 118.5768 117.9076 118.3401 120.0876 118.6921 121.2202 112.3492 122.3592 125.2916 121.8491 116.6303 121.5206 116.2656 123.0491 120.6852 117.3121 119.2604 123.4275 122.3061 123.2291 114.4648 122.42 118.3718 119.2081 122.6625 117.7899 119.5476 120.3918 118.7867 120.8215 118.956 119.3042 121.7399 119.3466 119.5616 121.0919 119.9227 119.5165 120.5608 115.6779 124.1665 120.1556 119.8933 119.0904 121.0163 120.3249 119.1859 120.4892 120.2229 117.7599 122.0173 120.4113 120.1159 119.4728 120.5724 119.9959 119.4317 111.3944 104.9595 111.385 109.6205 109.7551 109.6136 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 23 23 17 17 17 11 11 8 8 10 10 13 13 7 7 13 13 7 7 10 10 1 1 12 12 1 1 8 8 1 1 5 5 4 4 6 6 16 16 19 19 11 11 19 19 11 11 16 16 3 3 5 5 4 4 9 9 5 5 25 25 8 8 26 26 7 7 27 27 2 2 13 13 9 9 30 30 11 11 31 31 19 19 32 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 6 6 7 7 17 17 23 23 23 8 8 11 11 7 7 7 7 10 10 10 10 13 13 13 13 8 8 8 8 12 12 12 12 15 15 15 15 14 14 14 14 11 11 11 11 16 16 16 16 19 19 19 19 12 12 12 12 20 20 20 20 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 8 12 5 15 13 18 34 35 36 6 14 9 20 1 15 1 15 3 12 3 12 17 25 17 25 4 14 4 14 10 24 10 24 18 27 18 27 16 26 16 26 4 20 4 20 14 28 14 28 21 30 21 30 6 24 6 24 22 31 22 31 2 18 2 18 9 28 9 28 17 29 17 29 15 29 15 29 22 32 22 32 21 33 21 33 20 33 20 179.9721 0.0177 -0.0174 -180.022 -179.8487 0.1685 61.2813 179.8343 -61.6256 -180.1162 0.0449 -0.0053 -180.0368 0.0038 -179.9914 -179.9948 0.01 179.9772 0.0092 -0.0242 180.0078 -0.0056 179.9944 179.9958 -0.0042 -180.0488 -0.2059 -0.096 -180.2531 -0.004 180.0153 -179.9524 0.067 179.9991 -0.0094 -0.0054 179.9861 -0.0587 -180.0507 180.1094 0.1173 -0.0195 -179.9877 -180.0056 0.0261 0.0054 180.0218 179.9909 0.0073 -0.0113 -180.0124 180.0034 0.0023 180.023 0.0033 -0.0093 -180.029 180.0041 0.0162 -0.0263 -180.0142 -179.9867 -0.0031 0.0132 179.9968 0.031 180.0144 180.0228 0.0062 -0.0036 179.9858 180.0051 -0.0055 -180.0101 0.0008 0.0078 -179.9814 -0.0036 179.9986 179.9975 -0.0002 0.0116 -179.9852 179.9989 0.0021 0.0036 180.0005 180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:23,21,22,19,20,16,18,14,15,13,12,9,17,5,11,8,10,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:36OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s4s6;;s3s5;s4s9;s6s10;s5;s8;s7;s9s14;s2s13;s15s17;s9;s11;s19;s20s21;s2;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85934 0.94601 0.90453 1.02336 1.17478 1.25616 0.19050 0.34468 0.45232 1.13229 0.85937 0.94491 0.89305 0.98744 1.15413 1.30650 0.16858 0.33365 0.47052 1.13243 0.85924 0.97155 0.83976 1.31151 1.10983 0.98890 0.41498 0.22255 0.34581 1.15973 0.83026 0.88520 0.76087 0.94119 1.14736 0.84338 -0.09867 0.27511 0.26793 1.17428 0.81377 0.75192 0.43723 0.93566 0.90533 0.80057 -0.10636 -0.16775 0.24045 1.17445 0.81365 0.78059 0.32556 0.86376 0.86233 0.81101 -0.10098 -0.04999 0.19826 1.17435 0.81376 0.76986 0.32705 0.74709 0.97017 0.85127 0.03969 -0.06889 0.19360 1.17435 0.81384 0.76601 0.44195 0.89658 0.90764 0.78604 -0.06576 0.11123 0.20942 1.17432 0.81387 0.75958 0.39150 0.93117 0.91466 0.78009 -0.15422 -0.22512 0.19165 1.17445 0.81383 0.78526 0.27315 0.93070 0.88225 0.73064 0.03968 0.07483 0.16731 1.17435 0.81380 0.76486 0.40512 0.87568 0.92457 0.79015 0.08128 0.06294 0.20499 1.17427 0.81396 0.74520 0.56382 0.93038 0.93530 0.79433 0.13886 0.12598 0.23721 1.17430 0.81396 0.74722 0.59717 0.92365 0.94436 0.77311 0.13936 0.18644 0.21130 1.17434 0.81400 0.75346 0.52199 0.95539 0.91349 0.76586 0.05731 0.10123 0.22652 1.17431 0.81403 0.74819 0.55103 0.92614 0.93384 0.78327 0.05693 0.15365 0.23369 1.17437 0.81396 0.75542 0.54328 0.93629 0.93811 0.74779 0.01018 0.16413 0.22719 1.17442 0.81395 0.77595 0.30758 0.77696 0.95890 0.81765 -0.04048 -0.10698 0.19442 1.17429 0.81409 0.74741 0.53348 0.93111 0.92108 0.80017 0.05238 0.10502 0.27083 1.17435 0.81401 0.75384 0.53507 0.91663 0.94282 0.77247 0.06128 0.18252 0.23872 1.17438 0.81398 0.75720 0.53342 0.92728 0.93778 0.75607 0.00809 0.19788 0.21976 1.17439 0.81410 0.75546 0.53169 0.95022 0.91075 0.75828 0.14900 -0.02098 0.22440 1.17439 0.81411 0.75708 0.52721 0.94337 0.91704 0.75905 0.05043 0.04074 0.23461 1.17432 0.81428 0.75151 0.68160 0.85136 0.83497 0.96770 0.15990 0.12703 0.17815 0.50172 0.21019 0.50442 0.19440 0.51191 0.22252 0.51366 0.22449 0.51704 0.23484 0.51718 0.22879 0.51824 0.24149 0.51264 0.21663 0.51803 0.24647 0.51740 0.24400 0.51706 0.25965 0.51313 0.23777 0.51716 0.26007 1.0922 6.7716 -0.4801 6.8759 -87.8035 -131.1399 -136.2912 -17.7339 3.5081 3.1878 30.6081 -12.7284 -17.8796 -17.7339 3.5081 3.1878 -13.6329 58.7522 -11.2107 42.7883 106.7377 -33.4426 -6.7880 -4.5243 -10.8539 10.2377 -10067.5647 -1578.1005 -215.0063 -541.9488 74.4341 -88.6833 65.3849 49.4500 19.9803 -2197.8379 -2317.7911 -301.0993 47.6224 44.6518 2.3169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:23,21,22,19,20,16,18,14,15,13,12,9,17,5,11,8,10,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:36OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s4s6;;s3s5;s4s9;s6s10;s5;s8;s7;s9s14;s2s13;s15s17;s9;s11;s19;s20s21;s2;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.617586 0.000000 4.193328 5.126869 0.000000 3.624456 8.793822 5.161830 0.000000 2.476504 3.689044 2.428683 5.132708 0.000000 1.401179 6.423454 3.660947 2.410024 2.832383 0.000000 1.411807 4.205999 3.698064 4.820578 1.421781 2.418467 0.000000 2.396219 7.846686 4.950964 1.353865 4.308504 1.482750 3.713428 0.000000 5.008008 10.595097 7.566505 2.484471 7.110233 4.286541 6.404461 2.804075 0.000000 2.917289 4.910054 1.276059 4.342108 1.494088 2.492608 2.526588 3.886633 6.617772 0.000000 4.746253 10.109317 6.521358 1.382849 6.476164 3.687289 6.043391 2.350042 1.451788 5.724954 0.000000 2.434305 6.157401 2.411593 2.878973 2.486791 1.377248 2.814673 2.540664 5.190364 1.463239 4.261808 0.000000 3.746004 2.379408 2.910583 6.533191 1.411596 4.242936 2.437453 5.716064 8.514981 2.532047 7.883584 3.803344 0.000000 2.750344 8.358214 6.192376 2.455000 5.111200 2.538776 4.158591 1.438635 2.446153 5.028202 2.794903 3.827754 6.458324 0.000000 2.399059 3.761650 4.893720 6.015676 2.468763 3.681469 1.407464 4.790495 7.287368 3.829022 7.138711 4.220384 2.835583 4.889735 0.000000 4.143129 9.748881 7.385463 2.852526 6.480239 3.801848 5.551187 2.439224 1.432759 6.283948 2.463596 4.978086 7.840677 1.392821 6.237660 0.000000 4.218612 1.400653 4.318983 7.463108 2.448413 5.071191 2.807718 6.472005 9.204909 3.824444 8.757578 4.933046 1.410034 6.957624 2.452287 8.348228 0.000000 3.694114 2.497639 5.142802 7.242052 2.840510 4.846919 2.429571 6.083649 8.659747 4.334404 8.431151 5.102025 2.457915 6.282619 1.407275 7.639327 1.425886 0.000000 6.420133 12.019287 8.919151 3.768700 8.540506 5.714499 7.822732 4.232955 1.431022 8.014597 2.487253 6.572307 9.945813 3.777473 8.661791 2.521821 10.626805 10.046459 0.000000 6.019477 11.169991 7.118342 2.418585 7.487397 4.826667 7.239162 3.652461 2.488392 6.528866 1.433118 5.097590 8.867427 4.228015 8.417652 3.775989 9.858996 9.659578 2.850581 0.000000 7.372254 12.882486 9.329562 4.229032 9.291371 6.471211 8.739440 5.038051 2.453366 8.570576 2.846717 7.107340 10.702399 4.898406 9.702018 3.785312 11.510053 11.055987 1.397197 2.457514 0.000000 7.198915 12.490964 8.514779 3.697906 8.821586 6.095460 8.481485 4.802806 2.845134 7.910230 2.453292 6.468806 10.213476 5.078729 9.591996 4.276485 11.159917 10.879902 2.456186 1.396449 1.433041 0.000000 6.482310 1.465351 6.558273 9.878106 4.902756 7.471931 5.110604 8.823487 11.487509 6.238109 11.143458 7.388492 3.722818 9.146601 4.296284 10.514951 2.455681 2.889581 12.890669 12.285809 13.847640 13.567052 0.000000 3.401489 7.100777 2.703497 2.541794 3.493100 2.119222 3.905425 2.753800 5.016510 2.215604 3.856368 1.091840 4.723138 4.178908 5.309915 5.112216 5.936349 6.181790 6.305372 4.423201 6.635308 5.819046 8.383944 0.000000 4.632678 2.597612 2.594555 7.023519 2.162558 4.891113 3.425787 6.371720 9.170853 2.731514 8.401229 4.168496 1.093975 7.263346 3.929503 8.621638 2.183041 3.455195 10.593451 9.257946 11.245798 10.635448 4.059520 4.920648 0.000000 2.375364 7.780556 6.334655 3.421392 4.851662 2.748700 3.680983 2.190632 3.449921 5.091767 3.885121 4.125302 6.096566 1.091695 4.139483 2.175211 6.389522 5.546652 4.689417 5.318014 5.895346 6.156363 8.435671 4.712762 7.007289 0.000000 2.598532 4.672033 5.839261 6.140838 3.452307 3.996356 2.167081 4.824939 7.043122 4.693177 7.114912 4.819929 3.929174 4.597336 1.093758 5.851990 3.452278 2.183225 8.351039 8.472077 9.493574 9.545959 4.969336 5.877947 5.023016 3.680537 0.000000 4.799020 10.302757 8.341576 3.948597 7.233198 4.700713 6.167697 3.443267 2.191249 7.192563 3.463849 5.953063 8.544370 2.166510 6.653061 1.096072 8.909298 8.058328 2.771543 4.671662 4.159507 4.939670 10.947698 6.165843 9.394051 2.524469 6.101215 0.000000 4.559350 2.784761 6.219453 8.167681 3.933893 5.804800 3.416502 6.952026 9.410702 5.427706 9.300089 6.159735 3.453524 6.985996 2.161534 8.296207 2.198969 1.093420 10.763030 10.575006 11.840203 11.753347 2.581967 7.245497 4.368105 6.143788 2.503784 8.599020 0.000000 6.889014 12.504328 9.746013 4.662962 9.151807 6.370248 8.300508 4.899408 2.186553 8.767520 3.479055 7.357997 10.537775 4.148124 8.997305 2.765368 11.104035 10.401147 1.096650 3.947231 2.170170 3.454478 13.279491 7.200779 11.257929 4.888233 8.560217 2.562572 11.031998 0.000000 6.188201 10.995393 6.599592 2.611695 7.313033 4.872877 7.275564 3.961463 3.467806 6.188878 2.170615 4.839432 8.641154 4.833597 8.549388 4.632425 9.742731 9.702815 3.944430 1.094119 3.462860 2.183404 12.194833 3.988679 8.908187 5.894256 8.740626 5.605292 10.677208 5.041054 0.000000 8.426065 13.960854 10.413166 5.324043 10.381183 7.557353 9.804002 6.114176 3.448132 9.665157 3.941964 8.201952 11.792549 5.884793 10.732834 4.681745 12.584113 12.098562 2.165132 3.441297 1.095369 2.190449 14.907185 7.714888 12.341040 6.838458 10.479399 4.877667 12.858833 2.503214 4.361893 0.000000 8.159536 13.323330 9.108788 4.579509 9.636825 6.988942 9.399030 5.773226 3.940328 8.622976 3.447768 7.217350 11.007126 6.146899 10.558443 5.371797 12.019247 11.815898 3.440266 2.163132 2.189954 1.095312 14.448458 6.458671 11.353988 7.230320 10.562677 6.018950 12.718759 4.349634 2.524198 2.510195 0.000000 6.474481 2.134866 6.942220 9.938022 5.135550 7.541653 5.164658 8.833054 11.425379 6.518256 11.162344 7.574671 4.093846 9.054789 4.220780 10.397710 2.782785 2.877759 12.808023 12.346700 13.809942 13.595731 1.107452 8.595570 4.555220 8.291103 4.763469 10.770397 2.379728 13.146361 12.312595 14.853981 14.503978 0.000000 7.481420 2.046443 7.107073 10.789967 5.720172 8.398226 6.088022 9.786773 12.488736 6.954679 12.083642 8.197737 4.425490 10.177258 5.362248 11.554074 3.327573 3.960996 13.900887 13.181567 14.822658 14.487197 1.099494 9.147186 4.523470 9.496731 6.065155 12.014658 3.675847 14.319410 13.032598 15.890949 15.339750 1.803628 0.000000 6.478425 2.134756 6.945487 9.942184 5.139103 7.545692 5.168364 8.837368 11.430797 6.521941 11.167090 7.578620 4.096753 9.060076 4.223974 10.403390 2.785067 2.880188 12.813763 12.351151 13.815431 13.600613 1.107459 8.599468 4.557717 8.296662 4.766394 10.776546 2.380645 13.152496 12.316465 14.859685 14.508686 1.811629 1.803557 0.000000 0.9101244 0.0999572 0.0901186 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= 238 238 239 239 239 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 13530 NPrTT= 70647 LenC2= 10784 LenP2D= 34509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1010.60865667165 -1010.58627067379 0.022385997863 -1010.37407149283 0.212199180955 -1010.75414401034 -0.380072517505 -1010.80669958402 -0.052555573681 -1010.89855189076 -0.091852306742 -1010.92172240693 -0.023170516174 -1010.92396722272 -0.002244815782 -1010.92481200410 -0.000844781380 -1010.92501890455 -0.000206900455 -1010.92504409964 -0.000025195093 -1010.92505301150 -0.000008911854 -1010.92516559626 -0.000112584758 -1010.92516573739 -0.000000141133 -1010.92516587008 -0.000000132694 -1010.92516602286 -0.000000152778 -1010.92516607185 -0.000000048993 -1010.92516607411 -0.000000002260 -1010.92516607428 -0.000000000171 -1010.92516607429 -0.000000000008 -1010.92516607 20 1.007075194209e+03 -5.723252148992e+03 2.021938831898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29708782e-01 2.66413478e+00 -1.88893691e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 6 6 6 6 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 1 1 1 -0.002874868 -0.002752850 0.001284942 -0.006276772 -0.004469722 0.000484622 -0.029973345 -0.081064423 0.011979002 0.010655868 -0.010634322 -0.001447094 0.005358304 -0.007306060 0.001179907 0.022146425 0.029624404 -0.003330459 0.002418256 0.016658985 -0.001917997 -0.007927373 -0.002372731 0.001943639 0.006563665 0.009356012 0.001221009 0.027855633 0.075233419 -0.011300664 -0.007412243 -0.014917320 -0.001959998 -0.006608287 -0.031030133 0.002941267 -0.001467439 0.001541902 -0.000276599 -0.016149135 -0.000878415 -0.000044750 0.002029421 -0.000423934 0.000055692 0.013200377 0.005201593 -0.000111526 -0.000025530 -0.017734099 0.002872490 -0.005264135 0.007485024 -0.001369892 -0.012525326 0.012243904 0.003466212 -0.020761231 -0.003678438 0.000732118 0.014800841 -0.010197895 -0.003296178 0.019562497 0.002056788 -0.001106242 -0.008530854 -0.012222263 0.001700082 0.001945580 0.005337074 -0.000362217 0.000715278 0.000839341 -0.000097314 0.000115490 0.000454887 0.000258219 0.002197500 0.002175002 -0.000289998 0.000621717 0.003382991 0.000886847 -0.002682286 0.003339534 -0.000579549 0.001821265 0.004505174 0.000798952 -0.001507166 -0.000760350 -0.000032142 0.003426679 0.001899972 0.000127748 0.001800826 -0.002883674 -0.000719332 -0.001127848 0.006614326 -0.006494468 -0.004620304 0.006983657 -0.001241162 -0.001501480 0.008392640 0.004044830 0.081064423 0.013845020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1010.93954951536 -1010.93982598283 -0.000276467467 -1010.93980980018 0.000016182648 -1010.93982891468 -0.000019114501 -1010.93968099117 0.000147923508 -1010.93967699808 0.000003993087 -1010.93968164885 -0.000004650770 -1010.93968161225 0.000000036605 -1010.93968174278 -0.000000130533 -1010.93968174784 -0.000000005056 -1010.93968174800 -0.000000000164 -1010.93968174803 -0.000000000025 -1010.93968174801 0.000000000017 -1010.93968175 13 1.006087932938e+03 -5.688947969099e+03 2.005359211108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V V V V V V V V V V V V V -18.840971 -18.802018 -18.731670 -14.012649 -9.994220 -9.985297 -9.978928 -9.977988 -9.968096 -9.959487 -9.956599 -9.938197 -9.936509 -9.929973 -9.929532 -9.929074 -9.928324 -9.925874 -9.925433 -9.924380 -9.918679 -9.914312 -9.910722 -1.025034 -0.978622 -0.924016 -0.884516 -0.799832 -0.788863 -0.750384 -0.743060 -0.717101 -0.702239 -0.689488 -0.684986 -0.652420 -0.621242 -0.596622 -0.581118 -0.573553 -0.556677 -0.547962 -0.511011 -0.497874 -0.481626 -0.478152 -0.474758 -0.449794 -0.446574 -0.423687 -0.422804 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3.973105 5.213426 5.356681 5.441956 57.411119 57.410167 57.410137 57.408950 57.392201 57.411153 57.407881 57.400965 57.407150 57.405018 57.399789 57.401472 57.395156 57.398146 57.399975 57.389769 57.393198 57.379821 57.384285 80.067985 105.844627 105.840239 105.843229 1.006087932938D+03 PT2604.900S 2018-01-28T02:35:13.000+01:00 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 34 35 36 O O O N C C C C 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 H H H -0.283976 -0.250436 -0.196562 -0.012360 0.214905 0.321375 0.182062 -0.041280 0.422508 0.127919 -0.097752 -0.459314 -0.510874 -0.283587 -0.375070 -0.310716 0.327637 -0.349844 -0.391718 -0.325846 -0.247317 -0.218018 -0.540825 0.288086 0.301176 0.265567 0.261842 0.248120 0.254035 0.240262 0.270725 0.235503 0.238602 0.223292 0.249104 0.222776 0.00000 -9.98530 -9.97893 -9.97799 -9.96810 -9.95949 -9.95660 -9.93820 -9.93651 -9.92997 -9.92953 -9.92907 -9.92832 -9.92587 -9.92543 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85938 0.94420 0.90569 1.01043 1.18083 1.25659 0.19348 0.35142 0.45644 1.13233 0.85935 0.94610 0.90207 0.97364 1.14398 1.31106 0.17533 0.33508 0.47769 1.13254 0.85915 0.97525 0.86889 1.31084 1.06784 0.98197 0.43971 0.24300 0.36469 1.15974 0.83026 0.88456 0.77120 0.94034 1.15030 0.83415 -0.08419 0.26813 0.27787 1.17432 0.81380 0.75127 0.45608 0.92839 0.90027 0.79368 -0.10094 -0.18317 0.24958 1.17448 0.81367 0.77865 0.36078 0.85532 0.85565 0.80569 -0.09319 -0.03755 0.20998 1.17438 0.81379 0.76866 0.34210 0.74113 0.96384 0.84426 0.02872 -0.07407 0.20305 1.17436 0.81386 0.76487 0.43971 0.89294 0.90768 0.78138 -0.07846 0.07158 0.22172 1.17435 0.81388 0.75914 0.40830 0.92841 0.91255 0.76956 -0.16519 -0.23189 0.21000 1.17452 0.81385 0.78206 0.31502 0.92235 0.86811 0.71790 0.02724 0.05473 0.18528 1.17437 0.81382 0.76507 0.41112 0.87542 0.92656 0.77910 0.07496 0.05099 0.21669 1.17431 0.81396 0.74718 0.57063 0.93561 0.92880 0.77626 0.12104 0.12137 0.24151 1.17431 0.81398 0.74750 0.59775 0.91228 0.95427 0.76627 0.13895 0.18175 0.21430 1.17435 0.81403 0.75291 0.52749 0.94843 0.92016 0.75400 0.06192 0.10501 0.23607 1.17433 0.81405 0.74753 0.55800 0.91680 0.93591 0.77965 0.05151 0.15195 0.24046 1.17440 0.81398 0.75485 0.56078 0.93000 0.94278 0.73300 0.01479 0.15141 0.23460 1.17446 0.81398 0.77385 0.32833 0.77141 0.95164 0.80967 -0.04054 -0.11417 0.20442 1.17433 0.81410 0.74802 0.54806 0.92402 0.91740 0.78870 0.05890 0.08941 0.27666 1.17438 0.81404 0.75300 0.55321 0.91141 0.94363 0.75957 0.05559 0.17657 0.24697 1.17440 0.81399 0.75694 0.54847 0.92118 0.94294 0.74331 0.00313 0.19294 0.22649 1.17442 0.81413 0.75577 0.54162 0.94510 0.91089 0.74475 0.14798 -0.03044 0.24120 1.17442 0.81413 0.75711 0.53887 0.93369 0.92243 0.74488 0.05081 0.04035 0.24406 1.17435 0.81431 0.74852 0.68830 0.84768 0.82365 0.96438 0.16097 0.13055 0.18429 0.50244 0.19950 0.50398 0.19337 0.51129 0.22204 0.51147 0.23247 0.51451 0.23963 0.51470 0.23571 0.51480 0.24733 0.51169 0.21937 0.51525 0.25115 0.51484 0.24877 0.51168 0.26705 0.51241 0.23653 0.51169 0.26704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C 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 H H H -0.290741 -0.256631 -0.243899 -0.032367 0.216722 0.276519 0.194131 0.010368 0.420885 0.138933 -0.088090 -0.430676 -0.501348 -0.294372 -0.370183 -0.310588 0.326979 -0.339606 -0.388367 -0.323802 -0.245408 -0.220754 -0.537005 0.298060 0.302646 0.266670 0.256058 0.245860 0.249593 0.237870 0.268939 0.233602 0.236397 0.221267 0.251062 0.221277 0.00000 5.40656304e-01 2.84134736e+00 2.05165818e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3742 7.2220 0.0521 7.3517 -84.0691 -131.9475 -137.6106 -19.4770 -0.0538 -0.0460 33.8067 -14.0718 -19.7349 -19.4770 -0.0538 -0.0460 -23.0813 63.6421 1.1561 48.3614 113.6016 0.8167 -9.8139 -6.8875 1.1493 0.6600 -10109.8758 -1622.5771 -152.6226 -617.9796 -9.5887 -82.5967 -6.0289 -13.4046 -5.5224 -2240.4032 -2409.9677 -303.0959 -0.9224 -5.1322 15.5299 0 -1010.9396817 3.965E-9 7.167E-5 25.1344188,-10.4620274,-14.6723914,-14.4806669,-0.039971,-0.0342196 C01 [X(C19H13N1O3)] 0.5406563 2.8413474 0.0205166 @ -0.000038548 0.000035043 0.000005475 -0.000008910 -0.000022194 -0.000044615 0.000118237 0.000307242 -0.000022903 -0.000016625 -0.000022613 0.000049844 -0.000015116 0.000091225 -0.000026199 0.000043397 -0.000009626 0.000022135 -0.000031760 0.000034768 0.000005245 0.000031291 -0.000067519 -0.000240444 -0.000021616 -0.000044727 -0.000018901 -0.000199298 -0.000463449 0.000068585 0.000048897 0.000024279 0.000094062 0.000102631 0.000104467 0.000031598 0.000116005 -0.000022746 0.000004724 -0.000093883 0.000041007 0.000093384 -0.000033473 -0.000024447 0.000001117 0.000073164 0.000026169 -0.000016478 -0.000061638 -0.000041583 0.000019267 0.000023393 0.000008173 -0.000006880 0.000005240 0.000024936 -0.000001888 -0.000017475 0.000000819 -0.000036355 0.000007854 0.000016148 -0.000000769 0.000017597 -0.000024917 -0.000003025 -0.000010722 -0.000033643 0.000032583 -0.000035084 -0.000018673 -0.000018329 -0.000032709 0.000010547 0.000004928 0.000016271 -0.000022610 0.000007636 0.000009561 0.000004358 -0.000002148 0.000011045 0.000007149 -0.000002479 -0.000021891 0.000016688 -0.000001333 -0.000014171 0.000016752 0.000002242 -0.000019907 0.000006055 0.000002397 0.000015018 -0.000018828 -0.000000456 0.000023697 0.000009736 0.000006594 0.000007958 0.000020332 -0.000029510 -0.000007009 0.000002122 0.000000176 0.000008582 0.000029560 0.000020720 290.2081999999998 AuxInfo=1/0/N:23,21,22,19,20,16,18,14,15,13,12,9,17,5,11,8,10,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:36OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s4s6;;s3s5;s4s9;s6s10;s5;s8;s7;s9s14;s2s13;s15s17;s9;s11;s19;s20s21;s2;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000248022 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,16,18,14,15,13,12,9,17,5,11,8,10,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:36OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s4s6;;s3s5;s4s9;s6s10;s5;s8;s7;s9s14;s2s13;s15s17;s9;s11;s19;s20s21;s2;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24437.inp" -scrdir="/scratch/" chk=000248022-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 12 12 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000071 0.011374 0.003540 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.382813e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.5611262743 256 604 256 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:23,21,22,19,20,16,18,14,15,13,12,9,17,5,11,8,10,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:36OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s4s6;;s3s5;s4s9;s6s10;s5;s8;s7;s9s14;s2s13;s15s17;s9;s11;s19;s20s21;s2;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.617587 0.000000 4.193328 5.126870 0.000000 3.624457 8.793823 5.161831 0.000000 2.476504 3.689045 2.428683 5.132708 0.000000 1.401179 6.423454 3.660947 2.410024 2.832383 0.000000 1.411807 4.206000 3.698065 4.820578 1.421780 2.418467 0.000000 2.396218 7.846686 4.950963 1.353865 4.308504 1.482749 3.713428 0.000000 5.008007 10.595097 7.566505 2.484471 7.110232 4.286541 6.404461 2.804075 0.000000 2.917289 4.910055 1.276059 4.342108 1.494088 2.492608 2.526588 3.886633 6.617772 0.000000 4.746253 10.109318 6.521358 1.382848 6.476163 3.687289 6.043391 2.350042 1.451787 5.724954 0.000000 2.434304 6.157401 2.411593 2.878973 2.486792 1.377248 2.814673 2.540663 5.190363 1.463239 4.261807 0.000000 3.746004 2.379408 2.910584 6.533192 1.411596 4.242936 2.437453 5.716063 8.514981 2.532048 7.883584 3.803344 0.000000 2.750344 8.358214 6.192376 2.455000 5.111200 2.538776 4.158591 1.438635 2.446153 5.028201 2.794902 3.827753 6.458323 0.000000 2.399059 3.761650 4.893720 6.015676 2.468763 3.681468 1.407464 4.790495 7.287367 3.829022 7.138710 4.220383 2.835583 4.889734 0.000000 4.143130 9.748882 7.385463 2.852526 6.480239 3.801848 5.551187 2.439225 1.432759 6.283948 2.463596 4.978086 7.840677 1.392822 6.237660 0.000000 4.218611 1.400654 4.318983 7.463108 2.448412 5.071191 2.807717 6.472004 9.204908 3.824444 8.757577 4.933045 1.410033 6.957624 2.452287 8.348228 0.000000 3.694114 2.497639 5.142802 7.242053 2.840509 4.846918 2.429571 6.083649 8.659747 4.334404 8.431150 5.102025 2.457914 6.282619 1.407275 7.639327 1.425886 0.000000 6.420133 12.019287 8.919151 3.768699 8.540506 5.714499 7.822732 4.232955 1.431022 8.014597 2.487253 6.572307 9.945813 3.777473 8.661790 2.521820 10.626805 10.046459 0.000000 6.019477 11.169991 7.118342 2.418584 7.487397 4.826667 7.239162 3.652462 2.488392 6.528866 1.433118 5.097589 8.867427 4.228015 8.417652 3.775989 9.858995 9.659577 2.850581 0.000000 7.372254 12.882487 9.329563 4.229032 9.291371 6.471211 8.739440 5.038052 2.453366 8.570576 2.846718 7.107340 10.702399 4.898406 9.702018 3.785312 11.510053 11.055988 1.397197 2.457515 0.000000 7.198915 12.490965 8.514779 3.697905 8.821586 6.095460 8.481485 4.802806 2.845134 7.910230 2.453292 6.468806 10.213476 5.078729 9.591995 4.276484 11.159917 10.879901 2.456186 1.396449 1.433041 0.000000 6.482310 1.465351 6.558273 9.878107 4.902757 7.471932 5.110605 8.823487 11.487510 6.238110 11.143458 7.388493 3.722818 9.146602 4.296285 10.514951 2.455682 2.889581 12.890669 12.285809 13.847641 13.567053 0.000000 3.401489 7.100778 2.703497 2.541794 3.493100 2.119222 3.905425 2.753800 5.016510 2.215604 3.856368 1.091840 4.723138 4.178908 5.309915 5.112217 5.936348 6.181790 6.305373 4.423201 6.635309 5.819046 8.383945 0.000000 4.632678 2.597612 2.594556 7.023520 2.162558 4.891114 3.425787 6.371720 9.170853 2.731514 8.401229 4.168497 1.093976 7.263346 3.929503 8.621639 2.183041 3.455196 10.593451 9.257946 11.245799 10.635448 4.059521 4.920647 0.000000 2.375364 7.780556 6.334655 3.421392 4.851661 2.748700 3.680982 2.190632 3.449921 5.091766 3.885120 4.125301 6.096566 1.091695 4.139483 2.175212 6.389522 5.546651 4.689417 5.318014 5.895346 6.156363 8.435671 4.712762 7.007289 0.000000 2.598532 4.672033 5.839262 6.140839 3.452308 3.996356 2.167081 4.824939 7.043122 4.693177 7.114912 4.819930 3.929174 4.597336 1.093759 5.851990 3.452278 2.183225 8.351039 8.472077 9.493574 9.545959 4.969336 5.877947 5.023016 3.680537 0.000000 4.799020 10.302757 8.341576 3.948597 7.233198 4.700713 6.167697 3.443267 2.191249 7.192563 3.463848 5.953063 8.544370 2.166510 6.653061 1.096072 8.909298 8.058328 2.771542 4.671662 4.159506 4.939669 10.947699 6.165843 9.394052 2.524470 6.101215 0.000000 4.559350 2.784761 6.219454 8.167682 3.933894 5.804800 3.416503 6.952026 9.410703 5.427707 9.300089 6.159736 3.453525 6.985997 2.161535 8.296208 2.198970 1.093421 10.763030 10.575006 11.840204 11.753348 2.581967 7.245497 4.368106 6.143788 2.503784 8.599020 0.000000 6.889014 12.504329 9.746013 4.662962 9.151807 6.370248 8.300508 4.899408 2.186553 8.767520 3.479054 7.357997 10.537775 4.148124 8.997305 2.765368 11.104035 10.401147 1.096649 3.947230 2.170170 3.454477 13.279491 7.200779 11.257930 4.888234 8.560217 2.562572 11.031998 0.000000 6.188201 10.995394 6.599592 2.611694 7.313033 4.872877 7.275564 3.961463 3.467806 6.188878 2.170615 4.839432 8.641154 4.833597 8.549387 4.632425 9.742730 9.702815 3.944430 1.094119 3.462860 2.183404 12.194833 3.988679 8.908187 5.894256 8.740626 5.605291 10.677209 5.041054 0.000000 8.426065 13.960855 10.413166 5.324043 10.381184 7.557353 9.804003 6.114177 3.448133 9.665158 3.941964 8.201952 11.792550 5.884794 10.732834 4.681745 12.584113 12.098562 2.165132 3.441298 1.095369 2.190449 14.907186 7.714889 12.341040 6.838458 10.479399 4.877667 12.858834 2.503214 4.361893 0.000000 8.159537 13.323331 9.108788 4.579509 9.636825 6.988942 9.399030 5.773227 3.940329 8.622976 3.447769 7.217350 11.007126 6.146900 10.558442 5.371797 12.019246 11.815898 3.440267 2.163132 2.189955 1.095313 14.448459 6.458672 11.353988 7.230321 10.562677 6.018950 12.718760 4.349634 2.524199 2.510196 0.000000 6.474481 2.134866 6.942220 9.938022 5.135549 7.541653 5.164658 8.833053 11.425378 6.518256 11.162344 7.574670 4.093846 9.054789 4.220781 10.397710 2.782786 2.877758 12.808022 12.346700 13.809942 13.595730 1.107452 8.595570 4.555220 8.291103 4.763468 10.770396 2.379727 13.146361 12.312595 14.853981 14.503978 0.000000 7.481420 2.046442 7.107073 10.789967 5.720172 8.398226 6.088022 9.786773 12.488736 6.954680 12.083641 8.197737 4.425490 10.177258 5.362248 11.554074 3.327573 3.960996 13.900887 13.181567 14.822658 14.487197 1.099493 9.147186 4.523471 9.496730 6.065155 12.014658 3.675846 14.319410 13.032598 15.890949 15.339750 1.803628 0.000000 6.478426 2.134756 6.945488 9.942185 5.139103 7.545692 5.168364 8.837368 11.430797 6.521941 11.167089 7.578621 4.096753 9.060076 4.223974 10.403391 2.785068 2.880188 12.813763 12.351151 13.815431 13.600613 1.107459 8.599468 4.557718 8.296662 4.766395 10.776547 2.380645 13.152496 12.316465 14.859686 14.508687 1.811629 1.803557 0.000000 C19H13NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:23,21,22,19,20,16,18,14,15,13,12,9,17,5,11,8,10,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1/rA:36OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s4s6;;s3s5;s4s9;s6s10;s5;s8;s7;s9s14;s2s13;s15s17;s9;s11;s19;s20s21;s2;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9101244 0.0999572 0.0901186 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= 13530 NPrTT= 70647 LenC2= 10784 LenP2D= 34509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1010.62581259547 -1010.59518911455 0.030623480914 -1010.44917552235 0.146013592209 -1010.72373134865 -0.274555826301 -1010.85274363147 -0.129012282823 -1010.92912205454 -0.076378423073 -1010.93504896191 -0.005926907365 -1010.93895480146 -0.003905839554 -1010.93958755332 -0.000632751863 -1010.93982598775 -0.000238434429 -1010.93984274176 -0.000016754005 -1010.93984935486 -0.000006613097 -1010.93968472355 0.000164631304 -1010.93968455496 0.000000168587 -1010.93968490761 -0.000000352648 -1010.93968505932 -0.000000151704 -1010.93968513145 -0.000000072129 -1010.93968513329 -0.000000001844 -1010.93968513368 -0.000000000389 -1010.93968513374 -0.000000000067 -1010.93968513373 0.000000000013 -1010.93968513 21 1.006087902380e+03 -5.688947873373e+03 2.005359159585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587958. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.25D+03 2.07D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.41D+02 2.52D+00. 108 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.90D+00 1.08D-01. 108 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.18D-03 3.18D-03. 95 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.76D-07 5.03D-05. 21 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.66D-11 3.48D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.38D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 550 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.120 5.327 234.310 0.027 -0.011 88.142 792.718 -24.197 620.160 0.057 0.074 134.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3041.500S 2018-01-28T02:48:08.000+01:00 -18.84097 -18.80202 -18.73167 -14.01265 -9.99422 -9.98530 -9.97893 -9.97799 -9.96810 -9.95949 -9.95660 -9.93820 -9.93651 -9.92997 -9.92953 -9.92907 -9.92832 -9.92588 -9.92543 -9.92438 -9.91868 -9.91431 -9.91072 -1.02503 -0.97862 -0.92402 -0.88452 -0.79983 -0.78886 -0.75038 -0.74306 -0.71710 -0.70224 -0.68949 -0.68499 -0.65242 -0.62124 -0.59662 -0.58112 -0.57355 -0.55668 -0.54796 -0.51101 -0.49787 -0.48163 -0.47815 -0.47476 -0.44979 -0.44657 -0.42369 -0.42280 -0.41742 -0.40952 -0.40521 -0.40220 -0.39848 -0.38503 -0.38321 -0.38235 -0.37351 -0.36284 -0.35050 -0.34977 -0.34497 -0.33579 -0.32909 -0.32347 -0.32339 -0.31020 -0.29072 -0.29013 -0.28766 -0.25400 -0.24089 -0.22920 -0.22085 -0.21620 -0.19775 -0.19027 -0.11398 -0.08702 -0.06616 -0.04271 -0.03717 -0.02483 0.02514 0.03475 0.04839 0.05540 0.08232 0.08975 0.09117 0.09645 0.11156 0.11863 0.12333 0.12392 0.12903 0.13504 0.13746 0.14851 0.15240 0.15847 0.16061 0.16824 0.17519 0.18213 0.18630 0.19717 0.20238 0.21049 0.22251 0.22253 0.22777 0.23335 0.23618 0.24150 0.24929 0.25374 0.25391 0.26108 0.26750 0.27380 0.28073 0.28282 0.29212 0.29321 0.29804 0.30622 0.30898 0.32126 0.32142 0.32932 0.32941 0.33516 0.34190 0.34425 0.34876 0.35117 0.35523 0.36171 0.36575 0.36651 0.36735 0.37378 0.37813 0.39109 0.39170 0.39728 0.40200 0.40879 0.41045 0.41641 0.41787 0.42232 0.44035 0.44092 0.44422 0.45506 0.47192 0.47538 0.48118 0.49095 0.49643 0.51402 0.52241 0.53401 0.54287 0.55572 0.56324 0.57920 0.58883 0.60450 0.61311 0.61766 0.63259 0.63578 0.65549 0.66523 0.67384 0.67469 0.70286 0.70696 0.72465 0.74074 0.74879 0.76279 0.76812 0.77475 0.78749 0.82660 0.82720 0.85319 0.85909 0.86290 0.88889 0.90795 0.91733 0.93361 0.93734 0.95662 0.96691 0.97261 0.98318 0.99567 1.00655 1.02422 1.03104 1.03640 1.05064 1.06002 1.06661 1.09083 1.09644 1.12575 1.13293 1.14891 1.15291 1.18377 1.19610 1.22964 1.26349 1.27881 1.29842 1.34864 1.38028 1.42060 1.46046 1.46427 1.50614 1.69051 1.72870 1.81285 22.23917 22.35668 22.44673 22.47888 22.50349 22.50848 22.54231 22.55455 22.56095 22.57711 22.64007 22.65370 22.66075 22.66955 22.70812 22.74148 22.74519 22.76041 22.77247 31.55521 41.51167 41.55811 41.57465 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C 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 H H H -0.290740 -0.256627 -0.243894 -0.032359 0.216730 0.276526 0.194108 0.010372 0.420878 0.138911 -0.088098 -0.430671 -0.501328 -0.294385 -0.370202 -0.310588 0.326991 -0.339601 -0.388359 -0.323804 -0.245406 -0.220755 -0.537023 0.298060 0.302647 0.266675 0.256061 0.245860 0.249590 0.237872 0.268941 0.233602 0.236399 0.221271 0.251064 0.221282 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 23 O O O N C C C C C C C C C C C C C C C C C C C -0.290740 -0.256627 -0.243894 -0.032359 0.216730 0.276526 0.194108 0.010372 0.420878 0.138911 -0.088098 -0.132611 -0.198681 -0.027710 -0.114141 -0.064728 0.326991 -0.090010 -0.150487 -0.054863 -0.011804 0.015644 0.156594 0.00000 5.17641205e-01 -2.84569002e+00 2.03911801e-03 4.63120470e+02 5.32702575e+00 2.34309613e+02 2.71846703e-02 -1.08227555e-02 8.81418629e+01 -4.4931 -1.1195 -0.0007 -0.0005 0.0003 10.2400 23.5666 40.8825 63.7332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4616 40.8097 63.7056 67.9744 91.5822 143.2317 165.6737 166.4201 178.2344 187.1409 201.5020 230.7864 269.5813 279.7215 279.9292 379.2317 399.2816 399.4270 428.6998 434.0828 478.3894 490.7411 508.6798 513.0851 518.6698 528.9667 548.5888 574.6881 595.2999 609.5450 622.2219 687.0512 696.7937 708.1637 741.6703 758.9867 760.8918 770.9740 800.6298 811.0252 831.9808 853.9786 875.4092 890.3550 898.0038 910.0657 923.4762 929.9131 942.1385 969.2461 993.7035 996.9248 1000.4364 1015.7030 1030.5586 1061.0258 1109.5963 1115.0148 1128.2642 1149.8712 1157.9341 1168.5862 1174.5202 1224.1914 1231.9058 1243.9363 1249.9809 1262.8040 1279.3105 1292.9968 1328.3905 1362.6907 1396.6389 1407.7717 1419.4319 1430.9994 1439.7287 1457.2959 1466.4745 1467.3685 1473.0822 1500.9533 1543.3982 1555.8741 1569.6743 1591.6134 1609.6066 1627.5971 1631.9308 2959.4348 3048.1992 3124.5740 3128.6057 3136.1827 3140.2015 3156.6905 3157.9251 3170.6194 3172.8290 3176.6832 3188.5316 3193.3691 5.2006 5.1507 5.6321 4.0133 4.9585 5.3490 4.9179 4.1523 4.2541 4.0060 7.3250 1.3415 4.2061 6.9634 5.4795 6.2196 6.7030 3.5945 5.0750 3.4951 3.0165 6.8827 4.0580 7.7739 6.9645 6.1899 3.4663 7.4437 5.4493 5.2003 6.9997 3.9385 6.2949 2.8112 6.2101 3.3531 5.8991 1.4543 3.2612 1.5148 6.8583 1.4623 5.2726 1.6849 7.1531 1.4235 1.5073 5.0684 1.3576 1.3613 4.4567 1.3527 1.3432 2.3264 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