Gaussian 09 GINC-KIMIK2019 CBGUSER 000022339 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.14789999999994 0 1 AuxInfo=1/0/N:9,10,6,7,13,14,15,16,8,5,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,16.1/rA:35O1NNN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;s1s3;s11;s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14992.inp" -scrdir="/scratch/" chk=000022339.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022339 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 16 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 11 5 6 7 8 11 31 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 27 28 29 30 12 13 14 15 32 16 33 34 35 1.2283 1.4625 1.4624 1.4624 1.4435 1.3868 1.0141 1.3521 1.3517 1.5234 1.0986 1.0951 1.5166 1.0947 1.0972 1.5166 1.0932 1.0971 1.0959 1.0924 1.0945 1.0956 1.0963 1.0943 1.0956 1.0963 1.4856 1.3749 1.3748 1.3854 1.0837 1.3857 1.0829 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 8 8 11 15 2 2 2 8 8 17 2 2 2 9 9 19 2 2 2 10 10 21 3 3 3 5 5 23 6 6 6 25 25 26 7 7 7 28 28 29 1 1 3 11 11 13 12 12 15 12 12 16 4 4 13 4 4 14 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 7 11 31 31 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 12 12 13 14 14 15 32 32 16 33 33 13 34 34 14 35 35 110.4554 110.4608 110.4545 122.4599 116.527 120.898 116.3627 110.3748 111.485 111.42 110.0943 106.2058 107.081 110.137 110.9337 112.1892 105.7551 109.844 107.7571 110.1418 111.5158 112.3146 104.5555 110.1472 107.8657 109.6268 109.3982 104.1532 111.3507 113.2057 108.8262 112.6893 112.1169 109.3467 109.231 106.1124 107.0164 112.6158 111.9939 109.4931 109.0551 106.2501 107.1303 124.8451 119.2404 115.9046 118.9876 118.9845 122.0278 116.7631 123.0067 120.2294 116.7518 124.4126 118.8007 124.0428 115.1592 120.798 124.0518 115.1481 120.7982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 31 31 31 8 8 31 31 16 16 15 15 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 3 3 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 17 18 8 17 18 9 19 20 9 19 20 10 21 22 10 21 22 5 23 24 5 23 24 1 12 1 12 13 34 14 35 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 15 32 15 32 16 33 16 33 4 34 4 34 4 35 4 35 -178.3638 58.9492 -60.621 59.1386 -63.5484 176.8814 57.4967 174.2347 -65.1895 179.998 -63.264 57.3118 -177.4976 -61.8819 59.3339 60.0043 175.6199 -63.1643 -90.0037 32.3651 148.5727 93.8677 -143.7635 -27.5559 0.0006 -178.8441 175.9637 -2.8811 0.0128 -179.909 -0.0189 -179.5133 178.8402 57.6418 -65.3532 -57.6627 -178.8611 58.1439 57.9337 -63.2647 173.7403 -76.8773 46.8523 165.3736 163.1985 -73.0719 45.4495 47.1771 170.9067 -70.5719 -75.6237 47.7222 166.4045 164.4533 -72.2009 46.4815 48.8028 172.1487 -69.1689 -25.9142 154.0837 152.9993 -27.0029 -179.9888 -0.3097 0.0135 179.6925 179.9834 -2.1981 -0.0189 177.7996 -0.0104 179.9073 -179.6989 0.2188 0.0221 179.4892 -177.9242 1.5429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 7908 LenP2D= 25593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.45D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00158 0.00219 0.00339 0.00487 0.00578 0.00721 0.01069 0.01362 0.01765 0.01923 0.01958 0.02288 0.02298 0.02326 0.02344 0.02368 0.02417 0.02680 0.04235 0.04487 0.04637 0.04732 0.05038 0.05542 0.05561 0.05595 0.05624 0.05722 0.05752 0.05793 0.05846 0.08897 0.09458 0.09647 0.09849 0.11992 0.12736 0.13064 0.13310 0.14462 0.15489 0.15630 0.15954 0.15990 0.16000 0.16017 0.16037 0.16082 0.16182 0.16404 0.19554 0.20365 0.21434 0.22001 0.22515 0.22690 0.23026 0.23511 0.24343 0.24517 0.25391 0.26639 0.27864 0.29440 0.31059 0.31707 0.33391 0.33880 0.33971 0.34096 0.34171 0.34175 0.34206 0.34236 0.34313 0.34357 0.34402 0.34484 0.34664 0.34969 0.35252 0.35382 0.35566 0.35620 0.35913 0.37598 0.38309 0.39209 0.41052 0.43896 0.45447 0.46434 0.48159 0.49369 0.49526 0.53500 0.53830 0.86358 RFO step: Lambda=-4.55571839D-08. 1 2 3 0.00129385 0.00000156 0.00000000 0.00000086 0.00000019 0.00000019 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 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 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 2.40731 2.79966 2.80975 2.80863 2.78914 2.61118 1.92757 2.58646 2.58139 2.93719 2.09544 2.09549 2.91185 2.08821 2.11836 2.91367 2.09084 2.11771 2.08332 2.08603 2.08823 2.08802 2.09010 2.08733 2.08653 2.09020 2.85737 2.67692 2.68046 2.66663 2.06718 2.67118 2.07149 2.07011 2.07094 1.98265 1.99806 1.98686 2.11258 2.07951 2.09012 2.03854 1.93500 1.93107 1.94205 1.90548 1.88439 1.86373 1.97786 1.88111 1.93482 1.89713 1.90624 1.86263 1.97777 1.87511 1.94961 1.88819 1.90842 1.85967 1.96513 1.89417 1.90256 1.89195 1.91923 1.88918 1.95916 1.92569 1.91756 1.88999 1.87858 1.89099 1.95766 1.92092 1.92393 1.88525 1.87547 1.89898 2.12938 2.11576 2.03792 2.05658 2.17040 2.05594 2.08025 2.07849 2.12441 2.07725 2.13194 2.07346 2.15636 2.01878 2.10804 2.15783 2.02009 2.10525 -1.89237 2.27405 0.20512 2.06745 -0.04931 -2.11824 1.11090 -3.07226 -1.03973 -2.84359 -0.74357 1.28897 -2.70582 -0.62111 1.41242 1.25598 -2.94249 -0.90896 -1.40285 0.69160 2.74563 1.78624 -2.40249 -0.34846 -0.02911 3.12956 3.06470 -0.05982 -0.00491 3.13474 0.01085 -3.12494 3.06591 0.97018 -1.09199 -1.08551 3.10194 1.03977 0.93441 -1.16132 3.05969 -1.06411 1.04559 3.12943 3.12818 -1.04530 1.03853 1.10216 -3.07131 -0.98748 -1.12763 0.97175 3.06649 3.07835 -1.10545 0.98929 1.05961 -3.12420 -1.02946 -0.31006 2.80640 2.81460 -0.35212 3.13844 0.00439 0.02029 -3.11375 -3.13131 -0.02526 -0.01484 3.09121 -0.01080 3.13283 3.12304 -0.01651 -0.00090 3.13461 -3.10815 0.02736 0.00000 0.00001 -0.00005 -0.00006 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00009 -0.00004 0.00000 0.00004 0.00006 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00008 0.00000 0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00003 0.00002 0.00004 -0.00012 0.00003 -0.00015 -0.00003 -0.00017 0.00024 0.00005 0.00008 -0.00009 -0.00001 0.00002 -0.00004 0.00007 0.00006 0.00000 0.00002 -0.00008 0.00002 0.00001 0.00005 0.00016 0.00010 0.00001 -0.00021 -0.00011 0.00005 0.00005 -0.00011 0.00002 0.00001 -0.00004 0.00008 0.00007 0.00002 0.00002 0.00000 -0.00007 -0.00006 0.00003 0.00004 -0.00007 0.00016 -0.00022 0.00006 -0.00004 0.00009 -0.00005 -0.00002 -0.00015 0.00017 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00062 -0.00080 -0.00077 -0.00066 -0.00084 -0.00081 0.00005 -0.00007 0.00002 0.00005 -0.00006 0.00002 -0.00052 -0.00049 -0.00047 -0.00056 -0.00053 -0.00051 0.00066 0.00057 0.00069 0.00232 0.00223 0.00235 0.00063 0.00033 -0.00104 -0.00134 -0.00005 -0.00006 0.00001 0.00009 0.00011 0.00002 0.00014 0.00013 0.00004 0.00017 0.00038 0.00029 0.00042 -0.00097 -0.00100 -0.00096 -0.00087 -0.00090 -0.00086 -0.00096 -0.00099 -0.00095 -0.00045 -0.00038 -0.00042 -0.00048 -0.00041 -0.00045 -0.00055 -0.00049 -0.00052 -0.00186 -0.00208 -0.00156 -0.00179 -0.00014 -0.00006 0.00007 0.00016 0.00011 -0.00009 -0.00012 -0.00032 0.00001 0.00002 -0.00007 -0.00007 0.00008 0.00000 0.00028 0.00020 -0.00001 0.00000 -0.00010 -0.00015 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00008 0.00000 0.00004 0.00005 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00007 0.00015 -0.00010 0.00015 -0.00007 0.00001 0.00012 -0.00003 0.00003 -0.00008 -0.00003 -0.00003 0.00015 0.00005 0.00000 -0.00004 -0.00010 -0.00007 0.00008 0.00004 0.00007 0.00002 -0.00017 -0.00005 -0.00008 0.00003 0.00001 -0.00005 0.00004 0.00006 0.00001 -0.00002 -0.00005 0.00002 0.00007 -0.00003 -0.00005 0.00001 -0.00004 0.00002 0.00004 0.00001 0.00002 0.00008 -0.00010 0.00009 -0.00010 0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00013 0.00014 0.00001 0.00001 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0.00002 0.00018 -0.00008 0.00019 -0.00019 0.00003 -0.00003 -0.00006 -0.00015 0.00016 0.00003 0.00006 0.00007 0.00004 0.00001 -0.00008 -0.00003 -0.00001 0.00007 0.00006 -0.00001 0.00004 -0.00015 0.00000 0.00008 0.00013 0.00002 -0.00026 -0.00007 0.00010 0.00006 -0.00013 -0.00004 0.00003 0.00003 0.00005 0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00004 0.00005 0.00012 -0.00017 0.00025 -0.00032 0.00007 -0.00006 0.00015 -0.00010 -0.00003 -0.00028 0.00031 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00012 -0.00002 0.00004 -0.00027 -0.00041 -0.00035 0.00015 0.00012 0.00013 0.00046 0.00043 0.00044 -0.00089 -0.00076 -0.00074 -0.00124 -0.00111 -0.00108 0.00103 0.00084 0.00105 0.00309 0.00290 0.00310 0.00059 0.00034 -0.00147 -0.00172 -0.00020 0.00008 0.00000 0.00028 -0.00033 -0.00037 -0.00030 -0.00032 -0.00036 -0.00029 -0.00015 -0.00019 -0.00013 -0.00074 -0.00075 -0.00079 -0.00077 -0.00079 -0.00083 -0.00070 -0.00071 -0.00075 -0.00016 -0.00009 -0.00013 -0.00030 -0.00023 -0.00027 -0.00024 -0.00017 -0.00021 -0.00265 -0.00302 -0.00240 -0.00277 -0.00033 -0.00015 0.00002 0.00020 0.00016 -0.00007 -0.00020 -0.00043 0.00019 -0.00010 0.00001 -0.00028 0.00020 -0.00009 0.00044 0.00015 2.40731 2.79975 2.80962 2.80848 2.78915 2.61125 1.92759 2.58649 2.58139 2.93715 2.09544 2.09543 2.91194 2.08822 2.11836 2.91371 2.09087 2.11774 2.08333 2.08602 2.08823 2.08801 2.09011 2.08734 2.08655 2.09022 2.85731 2.67693 2.68051 2.66666 2.06718 2.67121 2.07148 2.07012 2.07095 1.98275 1.99808 1.98704 2.11249 2.07970 2.08993 2.03858 1.93497 1.93101 1.94191 1.90564 1.88442 1.86378 1.97792 1.88115 1.93483 1.89705 1.90621 1.86262 1.97784 1.87517 1.94960 1.88823 1.90827 1.85967 1.96521 1.89430 1.90258 1.89169 1.91916 1.88929 1.95922 1.92555 1.91752 1.89002 1.87861 1.89104 1.95768 1.92095 1.92392 1.88527 1.87544 1.89893 2.12943 2.11588 2.03775 2.05683 2.17008 2.05601 2.08020 2.07865 2.12431 2.07722 2.13166 2.07377 2.15637 2.01877 2.10804 2.15781 2.02008 2.10528 -1.89226 2.27402 0.20515 2.06718 -0.04972 -2.11859 1.11105 -3.07215 -1.03959 -2.84313 -0.74314 1.28941 -2.70671 -0.62187 1.41168 1.25474 -2.94359 -0.91004 -1.40182 0.69244 2.74668 1.78933 -2.39959 -0.34536 -0.02851 3.12989 3.06324 -0.06154 -0.00511 3.13482 0.01085 -3.12466 3.06558 0.96981 -1.09230 -1.08583 3.10158 1.03948 0.93426 -1.16151 3.05957 -1.06485 1.04484 3.12863 3.12740 -1.04609 1.03770 1.10147 -3.07203 -0.98824 -1.12779 0.97166 3.06636 3.07805 -1.10569 0.98901 1.05936 -3.12437 -1.02967 -0.31272 2.80338 2.81220 -0.35488 3.13811 0.00424 0.02031 -3.11356 -3.13115 -0.02534 -0.01504 3.09077 -0.01061 3.13273 3.12305 -0.01680 -0.00070 3.13452 -3.10771 0.02751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.005861 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.510261e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 11 5 6 7 8 11 31 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 27 28 29 30 12 13 14 15 32 16 33 34 35 1.2739 1.4815 1.4869 1.4863 1.4759 1.3818 1.02 1.3687 1.366 1.5543 1.1089 1.1089 1.5409 1.105 1.121 1.5418 1.1064 1.1206 1.1024 1.1039 1.105 1.1049 1.106 1.1046 1.1041 1.1061 1.5121 1.4166 1.4184 1.4111 1.0939 1.4135 1.0962 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 8 8 11 15 2 2 2 8 8 17 2 2 2 9 9 19 2 2 2 10 10 21 3 3 3 5 5 23 6 6 6 25 25 26 7 7 7 28 28 29 1 1 3 11 11 13 12 12 15 12 12 16 4 4 13 4 4 14 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 7 11 31 31 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 12 12 13 14 14 15 32 32 16 33 33 13 34 34 14 35 35 113.5977 114.4804 113.8389 121.0419 119.1472 119.7552 116.7999 110.8671 110.642 111.2715 109.1759 107.9678 106.7837 113.3228 107.7795 110.857 108.6977 109.2196 106.721 113.3178 107.436 111.7045 108.1854 109.3445 106.5513 112.5936 108.5277 109.0088 108.4008 109.9639 108.2423 112.2515 110.3337 109.8681 108.2884 107.6344 108.3457 112.1655 110.0604 110.233 108.0168 107.4564 108.8034 122.0043 121.2241 116.7642 117.8333 124.3548 117.7969 119.1898 119.0889 121.7198 119.0177 122.1514 118.8003 123.5505 115.6677 120.7817 123.6345 115.7428 120.6219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 31 31 31 8 8 31 31 16 16 15 15 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 3 3 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 17 18 8 17 18 9 19 20 9 19 20 10 21 22 10 21 22 5 23 24 5 23 24 1 12 1 12 13 34 14 35 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 15 32 15 32 16 33 16 33 4 34 4 34 4 35 4 -108.4249 130.2933 11.7525 118.4563 -2.8254 -121.3663 63.65 -176.0277 -59.5721 -162.9256 -42.6033 73.8523 -155.0322 -35.5867 80.9256 71.9625 -168.5921 -52.0797 -80.3773 39.626 157.313 102.3442 -137.6525 -19.9655 -1.6676 179.3104 175.5945 -3.4275 -0.2814 179.6072 0.6216 -179.0456 175.6638 55.5872 -62.5666 -62.1951 177.7283 59.5745 53.5378 -66.5388 175.3074 -60.9691 59.9081 179.3029 179.2313 -59.8914 59.5033 63.1494 -175.9734 -56.5786 -64.6083 55.6773 175.6972 176.3765 -63.3378 56.682 60.7109 -179.0035 -58.9836 -17.7653 160.795 161.2649 -20.1748 179.8191 0.2514 1.1627 -178.405 -179.4109 -1.4476 -0.8501 177.1132 -0.6188 179.498 178.9371 -0.9461 -0.0518 179.5999 -178.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.14789999999994 AuxInfo=1/0/N:9,10,6,7,13,14,15,16,8,5,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,16.1/rA:35O1NNN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;s1s3;s11;s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570737 0.000000 2.319070 3.713884 0.000000 4.966157 8.546351 5.012640 0.000000 3.509603 1.462516 2.425178 7.116524 0.000000 5.521516 1.462429 4.827231 9.359401 2.402623 0.000000 5.501760 1.462379 4.186669 9.145826 2.402660 2.402497 0.000000 2.870956 2.451714 1.443493 6.445466 1.523351 3.754802 2.860010 0.000000 5.171598 2.442556 5.042296 9.085665 2.834917 1.516649 3.746350 4.225865 0.000000 6.698969 2.442579 5.623900 10.615602 3.746044 2.860532 1.516640 4.231592 4.247585 0.000000 1.228251 4.553924 1.386761 4.249135 3.273414 5.557789 5.291373 2.481033 5.417030 6.647925 0.000000 2.344827 5.909190 2.435191 2.763543 4.535408 6.827155 6.583985 3.797731 6.621166 8.002331 1.485593 0.000000 2.801628 7.007573 3.644304 2.417597 5.703107 7.936827 7.740437 4.900088 7.598571 9.098564 2.465165 1.374896 0.000000 3.533473 6.261782 2.816649 2.417677 4.818044 7.077268 6.805281 4.243813 6.978747 8.297498 2.465022 1.374774 2.405240 0.000000 4.166834 8.233538 4.752564 1.352053 6.869687 9.113033 8.922232 6.105090 8.760001 10.327363 3.718241 2.350598 1.385445 2.728789 0.000000 4.668251 7.638170 4.180939 1.351750 6.188737 8.409752 8.161885 5.616230 8.252937 9.661644 3.718292 2.350587 2.728619 1.385721 2.297478 0.000000 4.164478 2.126717 2.665289 7.017326 1.098632 2.668868 2.705607 2.162771 3.203517 4.113507 3.659588 4.671295 5.957726 4.633300 6.980486 5.943982 0.000000 2.981969 2.123214 2.605794 6.797310 1.095107 2.679534 3.367521 2.109747 2.475101 4.559520 2.984717 4.223966 5.281172 4.643874 6.462705 5.977233 1.764375 0.000000 6.352478 2.116815 5.757620 10.396084 3.361908 1.094657 2.693232 4.561491 2.097636 2.520754 6.485873 7.812809 8.881895 8.122191 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 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AuxInfo=1/0/N:9,10,6,7,13,14,15,16,8,5,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,16.1/rA:35O1NNN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;s1s3;s11;s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.409107 0.000000 2.323340 3.814817 0.000000 5.112624 8.760620 5.181113 0.000000 3.360513 1.481517 2.521305 7.330683 0.000000 4.540971 1.486858 4.686377 9.305690 2.483800 0.000000 5.764795 1.486262 4.822617 9.739022 2.495744 2.491189 0.000000 2.824238 2.500239 1.475947 6.634577 1.554297 3.483606 3.583174 0.000000 3.817815 2.529665 4.555089 8.881690 3.062030 1.540887 3.847733 3.496459 0.000000 6.897375 2.529909 5.994847 11.071002 3.825046 3.152537 1.541849 4.617492 4.384066 0.000000 1.273896 4.552612 1.381777 4.370471 3.263834 5.060958 5.738128 2.488182 4.626068 6.949905 0.000000 2.430256 5.969248 2.465226 2.860066 4.591318 6.509978 7.052199 3.848353 6.090723 8.327724 1.512053 0.000000 2.861355 7.004172 3.719466 2.449377 5.705246 7.324597 8.199146 4.978683 6.675800 9.444569 2.508605 1.416567 0.000000 3.715544 6.560875 2.965459 2.450115 5.110601 7.315438 7.423512 4.430368 7.128898 8.748697 2.592088 1.418441 2.427485 0.000000 4.264487 8.314803 4.886554 1.368698 6.960537 8.682113 9.442513 6.244292 8.075505 10.728986 3.807927 2.438793 1.411120 2.766460 0.000000 4.856300 7.961285 4.365753 1.366012 6.502814 8.675251 8.806158 5.836583 8.439914 10.148512 3.862397 2.440329 2.764830 1.413526 2.329225 0.000000 4.065054 2.140728 2.792920 7.327204 1.108857 3.294101 2.508836 2.185780 4.110194 3.977417 3.688898 4.784285 6.024831 5.001786 7.154767 6.353670 0.000000 2.803366 2.148608 2.707303 6.947092 1.108885 2.512550 3.255912 2.169983 2.854298 4.607233 2.964277 4.249932 5.204117 4.926067 6.469116 6.256530 1.780254 0.000000 5.586002 2.106004 5.657670 10.390444 3.412372 1.105031 2.594235 4.350197 2.164977 2.702069 6.111797 7.578752 8.395765 8.367902 9.763292 9.741078 4.113320 3.586710 0.000000 4.693627 2.157363 5.017719 9.264843 2.765070 1.120990 2.887365 4.033657 2.183616 3.771867 5.241548 6.584457 7.354858 7.354800 8.659395 8.658985 3.379108 2.444727 1.786198 0.000000 5.881613 2.102055 4.522294 9.379265 2.555489 3.410079 1.106427 3.430622 4.626923 2.160163 5.611805 6.805718 8.060714 6.983317 9.225948 8.341612 2.189227 3.489400 3.654767 3.777400 0.000000 6.172347 2.167195 5.406076 10.038768 2.963533 2.729726 1.120643 4.319664 4.236541 2.185827 6.193581 7.439144 8.556059 7.775883 9.762270 9.114582 2.799538 3.440534 2.806380 2.687802 1.785065 0.000000 2.558203 2.697932 2.104258 6.942752 2.170948 3.298997 4.010268 1.102445 2.867688 4.829372 2.652056 4.112389 5.005918 4.964252 6.354343 6.325372 3.085089 2.522992 4.121903 3.994752 4.101692 4.786382 0.000000 3.846394 2.777709 2.111472 7.205771 2.192259 4.007349 3.521648 1.103879 4.185746 4.346977 3.356090 4.556567 5.756369 4.920211 6.944059 6.299991 2.518281 3.088416 4.686289 4.687043 3.145432 4.422215 1.787693 0.000000 2.750470 2.836765 3.812491 7.828826 2.793599 2.210210 4.281108 3.042198 1.105046 5.087027 3.656185 5.077045 5.595698 6.182500 6.991329 7.451309 3.857464 2.330856 3.104054 2.570947 4.881661 4.651052 2.405463 3.937918 0.000000 4.148879 2.799430 4.673499 9.183236 3.454922 2.185968 4.072770 3.500376 1.104933 4.330334 4.876273 6.365661 6.962254 7.405382 8.372949 8.731985 4.524812 3.527470 2.505043 3.105424 4.780438 4.692987 2.683100 3.982809 1.791174 0.000000 4.472738 3.473292 5.539048 9.544143 4.057228 2.180836 4.648938 4.572077 1.106031 5.060413 5.438179 6.838779 7.265724 7.951174 8.647332 9.208479 5.060013 3.685280 2.496009 2.492870 5.532983 4.871879 3.909380 5.290506 1.784643 1.792620 0.000000 7.148519 2.863312 6.583213 11.616260 4.306853 2.931227 2.209628 5.172870 4.116091 1.104569 7.387616 8.821904 9.837771 9.374986 11.166579 10.779043 4.631681 4.901502 2.138753 3.521999 3.099276 2.556185 5.198902 5.062398 4.988462 4.096048 4.579402 0.000000 6.829485 2.763463 5.816190 10.984306 3.979079 3.526610 2.182734 4.395637 4.461618 1.104144 6.839494 8.227352 9.339966 8.665767 10.631014 10.070440 4.241248 4.875372 3.141611 4.366048 2.517233 3.104682 4.512091 3.942196 5.141550 4.143121 5.227374 1.787077 0.000000 7.841776 3.475425 6.769412 11.780601 4.629321 4.146251 2.186395 5.464400 5.456258 1.106085 7.798480 9.112456 10.291492 9.406292 11.531847 10.783344 4.557181 5.434038 3.667796 4.612367 2.476901 2.516731 5.799753 5.094245 6.137237 5.435743 6.098887 1.782272 1.797178 0.000000 3.229322 4.453455 1.020025 4.965049 3.162894 5.497635 5.239989 2.164578 5.501093 6.403521 2.085369 2.611398 3.975965 2.609885 4.931917 3.963733 3.118546 3.495783 6.424780 5.822339 4.732647 5.832849 2.942693 2.361092 4.810688 5.572281 6.512395 7.115707 6.187526 7.064488 0.000000 2.528265 6.915153 4.016783 3.436829 5.751510 7.035396 8.221877 5.052762 6.197040 9.395189 2.681602 2.170253 1.093902 3.420171 2.193412 3.858502 6.250131 5.161325 8.078887 7.083520 8.223182 8.585986 4.854478 5.916817 5.107260 6.474783 6.670288 9.675869 9.283936 10.313185 4.497325 0.000000 4.100662 6.141459 2.734607 3.417684 4.698735 7.068834 6.826538 4.099934 7.093803 8.152616 2.873089 2.206461 3.441352 1.096185 3.860375 2.166249 4.394995 4.695765 8.077993 7.128227 6.264143 7.180592 4.838005 4.426230 6.250669 7.356703 7.995264 8.867410 8.084707 8.719126 2.105866 4.355098 0.000000 4.943140 9.171994 5.855196 2.090992 7.864278 9.422268 10.358426 7.154601 8.699628 11.624483 4.691740 3.439801 2.184832 3.861407 1.095457 3.303994 8.126846 7.305290 10.495424 9.379666 10.202452 10.665076 7.155673 7.889908 7.602670 8.997214 9.175307 12.003582 11.523188 12.463499 5.968497 2.546946 4.954479 0.000000 5.838349 8.588925 5.064043 2.089827 7.124918 9.407648 9.296981 6.507847 9.296218 10.647261 4.769774 3.441215 3.860206 2.185671 3.305409 1.095896 6.827153 6.961847 10.455213 9.374639 8.729723 9.579114 7.109124 6.853343 8.346324 9.587755 10.103436 11.348415 10.581215 11.196176 4.493896 4.953624 2.500037 4.173309 0.000000 1.4357108 0.1838425 0.1684037 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= 189 190 190 190 190 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 7879 LenP2D= 25375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.47D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.841532663476 -706.946909024251 -0.105376360776 -707.003740800237 -0.056831775985 -706.533514838187 0.470225962050 -707.136802956471 -0.603288118284 -707.174887048521 -0.038084092050 -707.177677415860 -0.002790367339 -707.177711452403 -0.000034036543 -707.177750479706 -0.000039027303 -707.177753102684 -0.000002622978 -707.177810092872 -0.000056990189 -707.177810121501 -0.000000028629 -707.177810236829 -0.000000115328 -707.177810295196 -0.000000058367 -707.177810316175 -0.000000020979 -707.177810316903 -0.000000000728 -707.177810316961 -0.000000000058 -707.177810316961 0.000000000000 -707.177810317 18 7.049460747942e+02 -3.781546629688e+03 1.301930614074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09866006e+00 -1.13221858e+00 9.03517674e-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 8 7 7 7 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 1 1 1 1 1 1 -0.025857480 0.037480879 -0.041643935 0.002930614 -0.001989557 -0.000887984 0.015834363 0.004453814 -0.003049064 0.011011267 -0.001694439 0.004999804 0.001036507 0.001162879 -0.013998986 -0.001896325 0.016970060 -0.011311310 -0.012100568 -0.001369601 -0.017284975 0.004398256 -0.005837755 0.000841654 -0.001685354 0.014722570 0.009062155 -0.014387534 -0.009787898 0.002097375 0.010120146 -0.030755947 0.028127076 -0.042114988 -0.006126576 -0.007005976 0.013532988 0.007702865 -0.014724915 0.009450430 -0.007657566 0.020528287 0.020959866 0.003841545 -0.004925076 0.014537627 -0.005730012 0.017962632 0.003117616 -0.005861383 0.014399374 -0.001130283 0.004797389 -0.001380421 -0.004827770 -0.005869412 -0.002941453 -0.000896172 -0.005623948 0.014314156 0.008936607 -0.001041162 -0.002361573 0.001782452 -0.006178610 0.014281812 -0.003023434 0.003676447 -0.003758897 -0.008565701 -0.005425538 -0.001647433 0.006046589 0.001674537 0.001447734 0.001562110 -0.001417482 -0.005430488 -0.004168015 0.005120763 0.002946367 -0.004879157 0.003417592 0.002610636 0.001930249 0.004309624 -0.003521685 -0.002906552 -0.006590672 -0.001049907 0.005762510 -0.001482780 0.001431692 -0.005678572 0.002528992 -0.004174025 -0.006554127 -0.000790142 0.003199183 0.005882193 0.002330661 -0.004570809 0.001839644 -0.002960137 0.007418975 0.042114988 0.011271629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.203751260953 -707.203779837958 -0.000028577005 -707.203779814364 0.000000023594 -707.203779938825 -0.000000124461 -707.203779989803 -0.000000050979 -707.203779998970 -0.000000009167 -707.203779999333 -0.000000000362 -707.203779999352 -0.000000000020 -707.203779999369 -0.000000000016 -707.203779999 9 7.036640024323e+02 -3.749128557115e+03 1.286672067262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 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 -18.740851 -14.038705 -14.009992 -13.984354 -10.011767 -9.949106 -9.946875 -9.945762 -9.935739 -9.933309 -9.924909 -9.920499 -9.920485 -9.913214 -9.882546 -9.871083 -0.953654 -0.874573 -0.853836 -0.830447 -0.754234 -0.704731 -0.690998 -0.680446 -0.643844 -0.604067 -0.584695 -0.566566 -0.556297 -0.540502 -0.507020 -0.504479 -0.450982 -0.441075 -0.436504 -0.431226 -0.414164 -0.400440 -0.398686 -0.395172 -0.382428 -0.382253 -0.365533 -0.361495 -0.353407 -0.341034 -0.334900 -0.332076 -0.324991 -0.316409 -0.304401 -0.299670 -0.293971 -0.283746 -0.265411 -0.252761 -0.227459 -0.215773 -0.209997 -0.157508 -0.094421 -0.061785 -0.005879 0.037705 0.076339 0.082563 0.091237 0.091901 0.099549 0.105180 0.113037 0.115883 0.130620 0.135710 0.139687 0.140741 0.146242 0.149451 0.150138 0.156892 0.159243 0.170318 0.177821 0.180650 0.188651 0.193076 0.196900 0.202250 0.207023 0.210170 0.220464 0.224345 0.228203 0.238590 0.251208 0.256276 0.263535 0.271352 0.280771 0.288023 0.291362 0.296985 0.305813 0.311896 0.317032 0.319756 0.328220 0.339044 0.345104 0.349050 0.359981 0.370883 0.377946 0.385308 0.390078 0.391542 0.406247 0.407951 0.420285 0.426447 0.430304 0.438760 0.447434 0.451006 0.470440 0.476508 0.479549 0.487529 0.510021 0.530808 0.533724 0.561129 0.590618 0.607287 0.618312 0.621214 0.647065 0.661427 0.674008 0.728586 0.762073 0.765732 0.779373 0.800945 0.832411 0.848270 0.853566 0.861527 0.887077 0.898267 0.921467 0.928735 0.937566 0.942892 0.949763 0.964747 0.987215 1.009285 1.024047 1.049167 1.063709 1.071485 1.083812 1.092243 1.098444 1.112397 1.138924 1.146531 1.161142 1.187667 1.206045 1.234248 1.266044 1.287747 1.315350 1.331245 1.342631 1.358026 1.482519 1.502768 1.523522 1.711280 22.288368 22.496291 22.500619 22.506483 22.536481 22.562045 22.604450 22.631666 22.649567 22.655021 22.657977 22.709097 31.486941 31.496834 31.539612 41.563588 29.117591 22.045519 22.046742 22.049775 15.956897 15.955513 15.954135 15.955592 15.954058 15.958076 15.953722 15.958109 15.959705 15.959317 15.957109 15.956688 2.431336 1.833657 2.087743 1.761943 1.725085 1.662522 1.486343 1.432188 1.523815 1.656156 1.567944 1.561161 1.392209 1.566562 1.207135 1.333952 1.483303 1.318475 1.160913 1.266950 1.229530 1.397076 1.236373 1.207281 1.091721 1.260799 1.199301 1.208176 1.914258 1.384887 1.155360 1.320567 1.424859 1.158839 1.235223 1.136369 1.301562 1.191867 1.476030 1.171626 1.970969 2.242724 2.010425 1.708240 1.769587 1.430529 2.084487 1.370496 1.382151 1.474378 1.364529 1.072458 1.194152 1.302805 1.492773 1.197067 1.331292 1.457513 1.292278 1.282013 1.278249 1.334994 1.342360 1.317189 0.991570 1.295326 1.036615 1.095882 1.203598 1.089554 1.170098 1.399402 1.234971 1.402723 1.604556 1.069461 1.277500 2.123574 1.376527 1.210464 1.425073 0.853664 1.450393 1.500071 1.582587 1.488907 1.806917 1.434782 1.641689 1.748618 1.489779 2.067624 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-0.02550 -0.13361 -0.01496 0.01403 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85919 0.97089 0.86800 1.26416 1.06624 1.04539 0.41977 0.25932 0.39263 1.15935 0.83100 0.82417 0.74443 0.88908 0.90714 1.22518 0.04713 0.03393 0.43021 1.15917 0.83114 0.82382 0.71439 0.97182 0.97787 1.15842 0.14903 0.11018 0.47329 1.15983 0.83029 0.89709 0.74384 1.15869 0.91905 0.82616 0.28363 -0.07286 0.25559 1.17435 0.81422 0.73528 0.62445 0.79851 0.94953 0.87948 0.02838 0.22549 0.13031 1.17436 0.81425 0.73449 0.61475 0.91885 0.79085 0.90948 0.16290 0.03825 0.16889 1.17437 0.81426 0.73568 0.61126 0.86338 0.85732 0.89500 0.07910 0.12889 0.16613 1.17437 0.81415 0.73850 0.62817 0.73968 0.97162 0.91113 0.03712 0.24773 0.13469 1.17424 0.81432 0.72430 0.69684 0.92384 0.88983 0.89729 0.21874 0.17215 0.18942 1.17426 0.81434 0.72698 0.67534 0.88025 0.91577 0.90803 0.15038 0.22714 0.20079 1.17451 0.81403 0.78911 0.23669 0.89896 0.84605 0.75184 0.08613 0.05081 0.16962 1.17441 0.81391 0.75994 0.44642 0.90052 0.91423 0.77541 -0.06427 -0.17743 0.17894 1.17439 0.81401 0.75584 0.56085 0.91751 0.93655 0.75840 -0.01696 0.16096 0.22040 1.17437 0.81402 0.75058 0.55617 0.92346 0.91139 0.78430 0.05817 0.11160 0.22059 1.17444 0.81417 0.76957 0.49910 0.93361 0.88921 0.75533 0.16379 0.11802 0.21082 1.17444 0.81416 0.76850 0.49636 0.90076 0.90739 0.77100 0.15298 0.13623 0.21435 0.51630 0.28267 0.51373 0.23873 0.51881 0.27761 0.51211 0.30392 0.51800 0.28032 0.51231 0.30501 0.51014 0.21959 0.51445 0.26143 0.50909 0.23051 0.50948 0.27613 0.50956 0.28558 0.51244 0.27560 0.50875 0.26656 0.50950 0.28321 0.49804 0.20081 0.50719 0.21841 0.51521 0.27282 0.51565 0.23793 0.51585 0.24184 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 O N N N 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 H H H H H H -0.278111 -0.091610 -0.369136 -0.001307 -0.360007 -0.327065 -0.325407 -0.397172 -0.700956 -0.673284 0.182248 0.277916 -0.281948 -0.304654 -0.328060 -0.336153 0.201034 0.247536 0.203581 0.183967 0.201675 0.182681 0.270268 0.224116 0.260407 0.214395 0.204858 0.211958 0.224688 0.207292 0.301156 0.274396 0.211969 0.246416 0.242311 0.00000 -9.16425879e-01 -1.30627901e+00 1.34592155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3293 -3.3202 0.3421 4.0702 -109.0839 -90.7711 -99.2682 1.2238 -5.0537 -1.1760 -9.3761 8.9366 0.4395 1.2238 -5.0537 -1.1760 -78.3898 -22.5574 -37.0061 39.6295 17.3867 -16.9553 15.7819 -4.1130 -8.3034 -6.7585 -8216.7995 -894.3701 -296.9451 -7.6623 -194.6742 -107.3185 58.1559 -31.0462 67.6427 -1243.5147 -1336.2040 -203.6953 -22.7078 -3.3927 -42.5847 0 -707.20378 6.567E-9 2.023E-5 -6.970922,6.6441541,0.3267679,0.9098751,-3.7572972,-0.8743208 C01[X(C12H19N3O1)] -0.9164259 -1.306279 0.1345922 @ -0.000005636 -0.000008141 0.000009719 -0.000058006 0.000021705 0.000089666 -0.000029614 -0.000037728 0.000022256 0.000003200 -0.000013211 0.000000795 0.000009707 0.000006156 -0.000026070 0.000010589 -0.000079948 -0.000029024 0.000067996 0.000038444 -0.000053605 0.000022227 0.000005992 -0.000017592 0.000022115 0.000029901 -0.000022844 -0.000021223 0.000016905 0.000004977 0.000010604 0.000020719 -0.000019962 -0.000006082 0.000014092 -0.000012903 -0.000009439 -0.000004492 -0.000015580 0.000001712 -0.000034492 0.000019681 0.000005140 0.000012165 0.000016480 0.000019365 -0.000001592 -0.000007425 -0.000006835 -0.000004571 0.000013670 -0.000010123 -0.000000988 -0.000006581 -0.000008441 0.000009927 0.000000781 0.000006194 0.000008466 -0.000002339 -0.000002482 -0.000011194 0.000009610 -0.000008317 0.000008826 0.000006000 -0.000005067 -0.000000207 0.000014650 -0.000006883 -0.000007425 0.000014089 -0.000001829 0.000005420 -0.000007343 0.000002480 -0.000011154 -0.000000551 -0.000007282 0.000002571 -0.000004094 -0.000002389 0.000009580 0.000004938 -0.000000147 -0.000001010 0.000001060 -0.000004059 -0.000001971 0.000006193 0.000015337 0.000004870 -0.000008337 0.000008757 -0.000000234 -0.000005459 -0.000015581 0.000009915 0.000004860 0.000004024 -0.000004579 -0.000009461 -0.000000013 -0.000002715 0.000009748 202.14789999999994 AuxInfo=1/0/N:9,10,6,7,13,14,15,16,8,5,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,16.1/rA:35O1NNN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;s1s3;s11;s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000022339 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:9,10,6,7,13,14,15,16,8,5,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,16.1/rA:35O1NNN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;s1s3;s11;s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16346.inp" -scrdir="/scratch/" chk=000022339-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 000022339 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 16 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 (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| 0.000267 0.000051 0.110702 0.029276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.375638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.5887284875 198 460 198 60 60 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 35 35 35 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 0 202.14789999999994 AuxInfo=1/0/N:9,10,6,7,13,14,15,16,8,5,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,16.1/rA:35O1NNN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;s1s3;s11;s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.409107 0.000000 2.323340 3.814817 0.000000 5.112624 8.760619 5.181113 0.000000 3.360513 1.481517 2.521305 7.330682 0.000000 4.540971 1.486858 4.686377 9.305689 2.483800 0.000000 5.764795 1.486261 4.822617 9.739022 2.495744 2.491189 0.000000 2.824238 2.500238 1.475947 6.634577 1.554296 3.483606 3.583174 0.000000 3.817815 2.529665 4.555089 8.881690 3.062030 1.540887 3.847733 3.496458 0.000000 6.897375 2.529909 5.994848 11.071001 3.825046 3.152537 1.541849 4.617492 4.384067 0.000000 1.273895 4.552612 1.381777 4.370471 3.263834 5.060957 5.738128 2.488182 4.626068 6.949906 0.000000 2.430255 5.969248 2.465225 2.860066 4.591318 6.509977 7.052198 3.848352 6.090723 8.327724 1.512052 0.000000 2.861354 7.004172 3.719466 2.449377 5.705246 7.324596 8.199145 4.978682 6.675799 9.444569 2.508604 1.416567 0.000000 3.715545 6.560875 2.965459 2.450114 5.110601 7.315438 7.423512 4.430368 7.128898 8.748697 2.592088 1.418441 2.427485 0.000000 4.264488 8.314803 4.886554 1.368697 6.960537 8.682113 9.442513 6.244292 8.075506 10.728986 3.807927 2.438793 1.411121 2.766460 0.000000 4.856299 7.961284 4.365753 1.366013 6.502814 8.675250 8.806158 5.836582 8.439913 10.148512 3.862397 2.440329 2.764830 1.413526 2.329225 0.000000 4.065055 2.140727 2.792920 7.327204 1.108858 3.294101 2.508835 2.185780 4.110195 3.977417 3.688899 4.784285 6.024830 5.001787 7.154767 6.353670 0.000000 2.803366 2.148608 2.707303 6.947091 1.108886 2.512550 3.255912 2.169982 2.854298 4.607234 2.964276 4.249931 5.204116 4.926066 6.469115 6.256529 1.780255 0.000000 5.586002 2.106004 5.657670 10.390443 3.412372 1.105031 2.594235 4.350197 2.164978 2.702069 6.111797 7.578752 8.395764 8.367903 9.763292 9.741078 4.113320 3.586710 0.000000 4.693628 2.157363 5.017718 9.264842 2.765070 1.120990 2.887364 4.033656 2.183617 3.771868 5.241547 6.584456 7.354858 7.354800 8.659395 8.658984 3.379108 2.444727 1.786198 0.000000 5.881613 2.102055 4.522294 9.379265 2.555490 3.410079 1.106427 3.430623 4.626924 2.160163 5.611806 6.805718 8.060714 6.983317 9.225949 8.341612 2.189227 3.489401 3.654767 3.777399 0.000000 6.172347 2.167196 5.406076 10.038768 2.963534 2.729727 1.120644 4.319664 4.236542 2.185827 6.193581 7.439144 8.556058 7.775884 9.762270 9.114582 2.799539 3.440535 2.806380 2.687802 1.785066 0.000000 2.558203 2.697931 2.104258 6.942752 2.170948 3.298996 4.010267 1.102445 2.867687 4.829372 2.652056 4.112389 5.005918 4.964252 6.354343 6.325372 3.085089 2.522992 4.121902 3.994751 4.101692 4.786382 0.000000 3.846394 2.777709 2.111472 7.205770 2.192258 4.007348 3.521648 1.103880 4.185746 4.346978 3.356090 4.556566 5.756368 4.920211 6.944059 6.299990 2.518281 3.088416 4.686289 4.687042 3.145432 4.422215 1.787693 0.000000 2.750470 2.836765 3.812490 7.828825 2.793599 2.210210 4.281108 3.042197 1.105045 5.087028 3.656185 5.077044 5.595697 6.182501 6.991329 7.451309 3.857464 2.330856 3.104054 2.570947 4.881662 4.651053 2.405462 3.937918 0.000000 4.148879 2.799430 4.673499 9.183236 3.454922 2.185967 4.072770 3.500376 1.104933 4.330335 4.876273 6.365660 6.962254 7.405382 8.372949 8.731984 4.524811 3.527469 2.505043 3.105424 4.780438 4.692987 2.683100 3.982809 1.791174 0.000000 4.472738 3.473291 5.539047 9.544143 4.057228 2.180836 4.648938 4.572076 1.106031 5.060413 5.438178 6.838778 7.265723 7.951174 8.647332 9.208478 5.060013 3.685279 2.496010 2.492871 5.532983 4.871879 3.909380 5.290505 1.784643 1.792619 0.000000 7.148520 2.863313 6.583213 11.616260 4.306854 2.931228 2.209628 5.172870 4.116091 1.104569 7.387617 8.821904 9.837771 9.374986 11.166579 10.779043 4.631681 4.901503 2.138753 3.522000 3.099277 2.556186 5.198902 5.062398 4.988463 4.096049 4.579403 0.000000 6.829485 2.763463 5.816190 10.984306 3.979079 3.526609 2.182734 4.395637 4.461618 1.104144 6.839494 8.227351 9.339965 8.665767 10.631014 10.070439 4.241247 4.875372 3.141611 4.366047 2.517233 3.104682 4.512091 3.942197 5.141550 4.143120 5.227373 1.787077 0.000000 7.841776 3.475424 6.769412 11.780601 4.629321 4.146251 2.186395 5.464400 5.456258 1.106085 7.798480 9.112456 10.291491 9.406292 11.531847 10.783343 4.557181 5.434039 3.667796 4.612366 2.476901 2.516731 5.799753 5.094245 6.137236 5.435743 6.098887 1.782272 1.797179 0.000000 3.229323 4.453455 1.020026 4.965049 3.162893 5.497635 5.239988 2.164579 5.501093 6.403521 2.085370 2.611399 3.975965 2.609885 4.931917 3.963733 3.118546 3.495783 6.424780 5.822339 4.732647 5.832850 2.942694 2.361092 4.810688 5.572281 6.512395 7.115708 6.187526 7.064488 0.000000 2.528265 6.915152 4.016783 3.436829 5.751509 7.035396 8.221876 5.052761 6.197040 9.395189 2.681601 2.170253 1.093902 3.420172 2.193413 3.858503 6.250131 5.161324 8.078887 7.083520 8.223182 8.585986 4.854478 5.916816 5.107259 6.474782 6.670288 9.675869 9.283935 10.313184 4.497325 0.000000 4.100663 6.141459 2.734608 3.417684 4.698736 7.068834 6.826538 4.099935 7.093803 8.152616 2.873090 2.206462 3.441352 1.096185 3.860375 2.166248 4.394995 4.695765 8.077993 7.128227 6.264144 7.180593 4.838006 4.426230 6.250670 7.356704 7.995264 8.867411 8.084707 8.719127 2.105866 4.355099 0.000000 4.943140 9.171994 5.855196 2.090992 7.864278 9.422267 10.358425 7.154601 8.699628 11.624483 4.691740 3.439801 2.184832 3.861408 1.095457 3.303995 8.126847 7.305289 10.495424 9.379666 10.202452 10.665076 7.155673 7.889908 7.602670 8.997214 9.175306 12.003582 11.523188 12.463499 5.968497 2.546946 4.954479 0.000000 5.838349 8.588924 5.064043 2.089827 7.124917 9.407647 9.296980 6.507847 9.296218 10.647261 4.769774 3.441215 3.860206 2.185670 3.305409 1.095897 6.827153 6.961847 10.455213 9.374639 8.729723 9.579114 7.109124 6.853343 8.346324 9.587755 10.103435 11.348416 10.581215 11.196176 4.493896 4.953624 2.500036 4.173309 0.000000 C12H19N3O 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 0 202.14789999999994 AuxInfo=1/0/N:9,10,6,7,13,14,15,16,8,5,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,16.1/rA:35O1NNN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;s1s3;s11;s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4357107 0.1838426 0.1684037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 7879 LenP2D= 25375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.47D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.886297697880 -706.975463125786 -0.089165427906 -707.001994618876 -0.026531493090 -706.693576590326 0.308418028550 -707.181596697934 -0.488020107607 -707.200460390619 -0.018863692685 -707.203517671045 -0.003057280426 -707.203618101184 -0.000100430139 -707.203638283782 -0.000020182597 -707.203643282174 -0.000004998393 -707.203764875136 -0.000121592962 -707.203764838104 0.000000037033 -707.203765049945 -0.000000211841 -707.203765118585 -0.000000068640 -707.203765157791 -0.000000039206 -707.203765158901 -0.000000001110 -707.203765159020 -0.000000000119 -707.203765159043 -0.000000000023 -707.203765159 18 7.036641508844e+02 -3.749129026936e+03 1.286672382405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025047. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 3.49D+02 9.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.24D+02 2.84D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 6.12D-01 9.54D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 7.45D-04 3.70D-03. 57 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.15D-07 4.42D-05. 5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 3.97D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 8.15D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.187 -3.941 155.989 7.057 0.734 96.121 332.434 -4.533 317.502 18.932 -3.154 156.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1975.900S 2017-04-30T14:41:13.000+02:00 -18.74085 -14.03871 -14.00998 -13.98433 -10.01177 -9.94910 -9.94686 -9.94575 -9.93573 -9.93332 -9.92490 -9.92051 -9.92048 -9.91321 -9.88254 -9.87108 -0.95365 -0.87457 -0.85384 -0.83044 -0.75423 -0.70473 -0.69100 -0.68044 -0.64384 -0.60407 -0.58469 -0.56657 -0.55629 -0.54051 -0.50702 -0.50448 -0.45098 -0.44107 -0.43650 -0.43122 -0.41417 -0.40044 -0.39868 -0.39517 -0.38243 -0.38225 -0.36553 -0.36149 -0.35340 -0.34103 -0.33489 -0.33207 -0.32499 -0.31641 -0.30440 -0.29967 -0.29397 -0.28374 -0.26541 -0.25276 -0.22746 -0.21577 -0.20999 -0.15749 -0.09441 -0.06178 -0.00587 0.03770 0.07634 0.08257 0.09124 0.09191 0.09955 0.10519 0.11304 0.11588 0.13062 0.13572 0.13970 0.14074 0.14625 0.14946 0.15015 0.15691 0.15925 0.17032 0.17783 0.18065 0.18865 0.19308 0.19690 0.20225 0.20702 0.21018 0.22047 0.22434 0.22821 0.23860 0.25129 0.25632 0.26360 0.27136 0.28080 0.28804 0.29138 0.29704 0.30582 0.31190 0.31701 0.31975 0.32823 0.33905 0.34512 0.34906 0.35999 0.37098 0.37795 0.38532 0.39009 0.39155 0.40627 0.40801 0.42031 0.42644 0.43032 0.43878 0.44745 0.45101 0.47044 0.47653 0.47956 0.48753 0.51004 0.53080 0.53374 0.56112 0.59063 0.60730 0.61831 0.62123 0.64701 0.66144 0.67398 0.72859 0.76209 0.76575 0.77939 0.80095 0.83241 0.84828 0.85356 0.86154 0.88708 0.89829 0.92148 0.92874 0.93759 0.94290 0.94977 0.96473 0.98721 1.00928 1.02407 1.04918 1.06372 1.07148 1.08387 1.09224 1.09846 1.11241 1.13896 1.14653 1.16115 1.18767 1.20605 1.23426 1.26606 1.28776 1.31535 1.33126 1.34264 1.35803 1.48254 1.50276 1.52351 1.71127 22.28837 22.49629 22.50063 22.50649 22.53647 22.56205 22.60446 22.63166 22.64956 22.65503 22.65798 22.70911 31.48693 31.49684 31.53963 41.56359 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 O N N N 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 H H H H H H -0.278121 -0.091657 -0.369106 -0.001406 -0.360231 -0.326964 -0.325541 -0.397158 -0.700974 -0.673056 0.182225 0.278072 -0.282087 -0.304805 -0.327940 -0.336024 0.201110 0.247593 0.203576 0.183965 0.201686 0.182709 0.270295 0.224106 0.260408 0.214383 0.204860 0.211926 0.224618 0.207257 0.301153 0.274435 0.211978 0.246407 0.242307 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 O N N N C C C C C C C C C C C C -0.278121 -0.091657 -0.067953 -0.001406 0.088472 0.060577 0.058854 0.097243 -0.021323 -0.029256 0.182225 0.278072 -0.007652 -0.092827 -0.081533 -0.093717 0.00000 9.60663802e-01 -1.27646797e+00 1.08538011e-01 2.21186766e+02 -3.94121768e+00 1.55988530e+02 7.05706996e+00 7.33723273e-01 9.61213140e+01 -6.0429 -5.1840 -0.0007 -0.0005 0.0003 7.7952 18.2531 29.2354 34.9371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0322 28.9827 34.0653 39.7180 65.1411 70.5014 114.2158 129.1722 147.1301 190.6910 240.4571 244.6726 271.9707 287.7174 300.1865 316.2136 364.1366 378.5846 395.0077 434.2714 462.9056 497.6310 515.3214 537.2062 656.6857 660.1808 695.2633 743.4957 752.0710 755.4368 797.7132 804.3679 828.7594 837.5699 889.5421 919.2752 957.7383 963.0575 985.8838 989.3865 996.9470 1037.6727 1060.5885 1068.6397 1074.4592 1082.2473 1084.5938 1090.9490 1124.1729 1144.0873 1178.1750 1211.3982 1219.4369 1249.1462 1274.0175 1287.2528 1291.1674 1300.0688 1312.4734 1323.7521 1326.6638 1354.8326 1365.0901 1382.1324 1390.0675 1396.6122 1398.6758 1440.2086 1457.5329 1464.6281 1465.1431 1471.8689 1476.6803 1484.5490 1489.0412 1490.9270 1499.6956 1543.1040 1581.6314 1594.7455 2842.5802 2851.4255 2956.6820 2978.8421 2984.8580 3010.5439 3020.8062 3030.2736 3034.7934 3075.8748 3078.4220 3084.5837 3091.5066 3099.5195 3122.4726 3139.6544 3147.4445 3173.7469 3563.5695 3.5566 3.9769 3.4733 5.5804 2.7128 2.9053 2.1863 3.3319 3.0844 2.7073 2.1379 1.3520 2.2764 1.5637 4.1651 3.0567 2.4686 3.0219 4.0245 3.9926 2.6351 4.1722 1.4667 2.4252 5.1246 6.8249 4.1329 1.4335 2.8352 2.6494 1.1935 1.2015 2.2019 1.9311 1.2652 1.9207 2.6870 2.1355 2.7601 1.5120 3.2238 3.4636 2.0489 2.0204 2.3733 2.6124 1.6230 1.6721 1.7273 3.1028 1.8163 2.3854 1.2922 1.5269 2.0140 1.2142 1.1882 5.9359 1.2820 1.4933 1.2400 1.2847 1.3282 1.3078 1.2350 1.2314 1.8502 1.1469 1.7688 1.0639 1.0561 1.0636 1.0799 1.0652 1.9752 1.0638 1.0711 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