Gaussian 09 GINC-KIMIK2032 CBGUSER 000260449 EM64L-G09RevD.01 19-Feb-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 301.60179999999986 0 1 AuxInfo=1/0/N:15,17,18,11,19,12,13,20,16,14,21,1,10,7,9,8,6,5,3,4,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35ClOOOONN2N2N2NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s12;s2s6s13;s11;s6s8;s5s15;s6s7;s7s16;s9s10s19;s1s8s9;s12;s11;s13;s14;s15;s15;s17;s17;s3;s4;s18;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14330.inp" -scrdir="/scratch/" chk=000260449.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 000260449 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 35 16 16 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 2 2 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 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 21 11 14 12 30 13 31 17 33 14 16 18 18 19 16 21 20 21 20 34 35 12 15 23 13 22 14 24 25 17 26 27 19 28 29 32 20 1.7195 1.464 1.4328 1.4181 0.9833 1.4221 0.9925 1.4307 0.9766 1.4821 1.3975 1.4379 1.3358 1.4057 1.3765 1.3632 1.3844 1.3692 1.3653 1.0099 1.0096 1.5481 1.5248 1.1115 1.5487 1.1163 1.5589 1.1128 1.1185 1.5332 1.1133 1.1071 1.4382 1.1098 1.1034 1.0844 1.4287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 11 12 13 17 14 14 16 18 16 20 20 20 34 2 2 2 12 12 15 3 3 3 11 11 13 4 4 4 12 12 14 2 2 2 6 6 13 11 11 11 17 17 26 6 6 8 5 5 5 15 15 28 6 6 7 7 7 16 9 9 10 1 1 8 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 30 31 33 16 18 18 19 21 21 34 35 35 12 15 23 15 23 23 11 13 22 13 22 22 12 14 24 14 24 24 6 13 25 13 25 25 17 26 27 26 27 27 8 19 19 15 28 29 28 29 29 7 32 32 16 20 20 10 19 19 8 9 9 111.2266 111.8279 109.4063 110.9586 125.5512 128.1193 106.2472 106.0209 112.4177 118.3119 120.3 120.8545 118.81 107.1079 107.8077 103.4725 112.6134 112.4728 112.6762 111.1079 111.4481 103.0574 105.7829 114.2247 111.3732 106.941 107.988 110.2968 105.3401 111.8733 114.0247 105.1819 108.3482 107.544 111.7944 110.2347 113.3026 111.2741 110.3901 110.1111 108.6171 110.661 105.6286 129.2913 105.7488 124.957 110.4078 102.8847 109.4931 111.4459 112.334 109.8614 111.9397 120.6672 127.3929 110.0423 132.9549 117.002 118.2974 118.7652 122.9367 115.9804 115.4773 128.5422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 14 14 14 11 11 11 30 30 30 31 31 31 33 33 33 16 16 16 18 18 18 14 14 18 18 14 14 16 16 19 19 18 18 21 21 16 16 21 21 20 20 34 34 35 35 2 2 2 15 15 15 23 23 23 2 2 2 12 12 12 23 23 23 3 3 3 11 11 11 22 22 22 4 4 4 12 12 12 24 24 24 11 11 11 26 26 26 27 27 27 6 6 8 8 7 7 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 11 11 11 14 14 14 12 12 12 13 13 13 17 17 17 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 16 16 21 21 20 20 21 21 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 12 15 23 6 13 25 11 13 22 12 14 24 15 28 29 2 13 25 2 13 25 8 19 8 19 7 32 7 32 6 32 16 20 6 19 1 9 10 19 1 8 9 19 9 19 3 13 22 3 13 22 3 13 22 17 26 27 17 26 27 17 26 27 4 14 24 4 14 24 4 14 24 2 6 25 2 6 25 2 6 25 5 28 29 5 28 29 5 28 29 7 20 7 20 9 10 9 10 -15.3332 106.0946 -134.3454 130.0734 10.3835 -112.4335 59.7638 -57.9403 -177.4825 157.4808 -89.5857 35.6174 -63.6467 177.3218 60.5341 -170.8748 -53.5015 73.4729 12.8852 130.2585 -102.7672 3.4242 -177.1852 -179.6561 -0.2656 177.1614 -2.6996 0.3471 -179.5139 -0.2684 179.5811 0.0919 -179.5668 -179.9937 0.7219 179.8693 -0.2768 -179.5583 0.1439 179.7124 -0.1421 -178.8939 1.4172 -1.083 179.228 -107.2615 13.8312 136.6827 134.3899 -104.5174 18.3341 5.7625 126.8552 -110.2933 57.5943 -63.0838 -179.3265 175.5315 54.8534 -61.3893 -55.9471 -176.6253 67.132 -132.071 113.2009 -11.2049 107.057 -7.6712 -132.0769 -17.5886 -132.3167 103.2775 -115.1803 129.3671 4.071 -1.1796 -116.6321 118.0717 121.8614 6.4088 -118.8873 -172.3345 -58.6456 65.1341 -50.6192 63.0697 -173.1507 64.902 178.5909 -57.6295 0.118 179.8376 179.5425 -0.7379 179.8925 -0.4199 0.2524 179.94 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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= 12561 NPrTT= 64028 LenC2= 10675 LenP2D= 34048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.53D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00320 0.00349 0.00614 0.00759 0.01041 0.01113 0.01286 0.01638 0.01658 0.01695 0.01840 0.01951 0.02112 0.02149 0.02150 0.02632 0.03060 0.03216 0.03506 0.03846 0.04413 0.04808 0.04828 0.04924 0.05019 0.05161 0.05590 0.05660 0.05858 0.05980 0.06236 0.06492 0.06589 0.07793 0.08422 0.08895 0.10636 0.11843 0.12299 0.13260 0.13931 0.14671 0.15244 0.15937 0.16003 0.16031 0.16455 0.16788 0.17809 0.19546 0.20075 0.20836 0.21892 0.22674 0.24022 0.24160 0.24967 0.24997 0.25008 0.25027 0.25313 0.25957 0.26820 0.27723 0.27917 0.29283 0.31132 0.31794 0.31986 0.32326 0.32434 0.32491 0.32666 0.32956 0.33357 0.34465 0.35313 0.35481 0.35628 0.37749 0.39030 0.39998 0.41543 0.42402 0.42975 0.43993 0.45923 0.45998 0.46102 0.46681 0.48365 0.48920 0.49493 0.50816 0.51693 0.51908 0.52360 0.55071 RFO step: Lambda=-7.76761511D-07. 1 2 3 0.00158359 0.00000160 0.00000000 0.00000788 0.00000783 0.00000783 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 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 A64 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.42948 2.84811 2.75931 2.76972 1.87502 2.73337 1.90223 2.77685 1.87199 2.77343 2.63153 2.65888 2.54658 2.65773 2.59201 2.56535 2.60344 2.54695 2.57577 1.92453 1.92446 2.93790 2.91089 2.08590 2.94534 2.07810 2.95673 2.09864 2.09822 2.91080 2.09045 2.09773 2.68187 2.08130 2.10188 2.05208 2.69616 1.81716 1.90369 1.85195 1.90539 2.15421 2.26563 1.86143 1.81900 1.93460 2.06736 2.09022 2.08248 2.11048 1.81583 1.94499 1.83034 1.98652 1.94230 1.93439 1.95539 1.96768 1.82478 1.83343 1.96799 1.91776 1.94323 1.95138 1.94801 1.81338 1.89551 1.90693 1.89291 1.85687 1.93927 1.97613 1.90116 1.89782 1.96731 1.93888 1.87498 1.90675 1.91397 1.85851 2.23433 1.84034 2.20851 1.95636 1.82639 1.93893 1.92736 1.92393 1.88761 1.96722 2.11876 2.19716 1.93674 2.31868 2.02777 2.07253 2.06922 2.14144 2.00519 2.01909 2.25891 -0.70597 1.44173 -2.74753 2.80292 0.67177 -1.39114 0.99844 -1.06543 3.13519 3.06881 -1.19457 0.94741 -1.07721 3.11685 1.08387 -2.96030 -0.90370 1.21005 0.25707 2.31367 -1.85576 0.05943 -3.08297 3.14028 -0.00212 3.08301 -0.06841 0.00742 3.13918 -0.00923 -3.14047 0.00773 -3.13693 -3.13902 0.00355 3.14051 -0.00258 -3.13905 0.00238 3.13982 -0.00027 -3.13976 0.00200 -0.00175 3.14002 -1.67955 0.46243 2.55063 2.48335 -1.65786 0.43034 0.28248 2.42446 -1.77053 1.00901 -1.13761 3.11938 3.05583 0.90921 -1.11699 -1.02233 3.11424 1.08804 -2.11249 2.06761 0.03918 2.03666 -0.06643 -2.09485 -0.08470 -2.18778 2.06697 -2.46654 1.73915 -0.37649 -0.36897 -2.44646 1.72109 1.65143 -0.42606 -2.54170 -3.08338 -1.05437 1.03036 -0.91894 1.11008 -3.08838 1.11185 3.14086 -1.05760 -0.00346 3.14064 3.13733 -0.00175 -3.13985 0.00158 -0.00145 3.13998 -0.00014 0.00009 -0.00005 0.00020 0.00005 0.00004 -0.00001 -0.00004 0.00007 -0.00007 0.00005 -0.00001 -0.00005 0.00001 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00013 0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00004 -0.00006 -0.00005 -0.00006 0.00005 -0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00002 0.00007 -0.00008 0.00002 0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00005 0.00002 -0.00006 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00007 0.00005 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00006 0.00003 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00006 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00002 0.00009 0.00003 -0.00011 -0.00005 -0.00006 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00009 0.00005 0.00003 -0.00001 -0.00006 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00007 -0.00005 0.00017 -0.00013 -0.00008 -0.00006 -0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00014 -0.00001 -0.00003 -0.00008 -0.00001 0.00009 -0.00011 -0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00014 -0.00005 0.00039 -0.00001 -0.00033 0.00024 0.00007 0.00010 -0.00008 0.00000 0.00003 0.00003 -0.00006 -0.00025 0.00004 -0.00007 0.00002 0.00018 0.00005 -0.00018 -0.00031 0.00007 -0.00006 0.00025 0.00023 0.00000 -0.00011 -0.00006 0.00000 -0.00003 0.00022 0.00004 0.00017 -0.00002 -0.00016 -0.00007 0.00005 -0.00003 -0.00016 0.00013 0.00014 0.00001 -0.00009 -0.00010 0.00001 0.00009 -0.00003 -0.00021 0.00003 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-0.00025 0.00005 -0.00002 0.00008 -0.00002 0.00003 0.00011 -0.00016 -0.00006 0.00006 0.00013 0.00007 0.00001 -0.00005 0.00001 0.00003 0.00037 -0.00024 0.00005 0.00010 -0.00004 0.00026 0.00011 0.00002 -0.00001 0.00007 0.00003 0.00010 0.00000 0.00008 -0.00001 -0.00005 -0.00003 0.00005 -0.00058 0.00005 0.00036 -0.00009 -0.00017 -0.00002 0.00017 -0.00004 0.00007 0.00005 -0.00012 0.00012 -0.00009 0.00009 0.00044 -0.00080 0.00018 -0.00005 0.00050 0.00015 0.00003 -0.00026 -0.00039 -0.00010 -0.00007 0.00017 -0.00012 0.00014 -0.00005 -0.00015 -0.00013 0.00011 0.00052 0.00012 -0.00048 0.00000 0.00020 -0.00015 -0.00015 0.00007 0.00003 0.00015 0.00006 -0.00021 0.00022 0.00034 -0.00001 -0.00021 -0.00028 -0.00004 0.00016 -0.00034 0.00020 -0.00002 -0.00007 0.00009 -0.00011 0.00007 0.00004 0.00004 0.00004 -0.00008 0.00025 0.00082 0.00105 0.00134 0.00088 0.00146 0.00416 0.00381 0.00391 0.00314 0.00289 0.00290 0.00001 -0.00007 -0.00021 0.00073 0.00078 0.00060 -0.00117 -0.00112 -0.00130 -0.00076 -0.00137 0.00076 0.00015 0.00078 0.00219 -0.00089 0.00051 0.00122 -0.00026 -0.00111 -0.00057 -0.00048 0.00025 0.00044 0.00007 -0.00046 -0.00004 -0.00054 -0.00017 0.00040 -0.00004 0.00022 -0.00022 -0.00190 -0.00129 -0.00189 -0.00213 -0.00152 -0.00212 -0.00207 -0.00146 -0.00206 0.00056 0.00060 0.00055 0.00095 0.00100 0.00094 0.00038 0.00043 0.00037 0.00177 0.00198 0.00203 0.00152 0.00172 0.00177 0.00202 0.00223 0.00227 -0.00141 -0.00144 -0.00160 -0.00163 -0.00166 -0.00182 -0.00154 -0.00158 -0.00173 0.00069 0.00111 0.00076 0.00084 0.00127 0.00091 0.00083 0.00126 0.00090 0.00060 0.00016 0.00000 -0.00044 -0.00025 0.00019 0.00031 0.00075 -0.00038 0.00004 -0.00022 0.00005 0.00000 -0.00008 -0.00007 -0.00010 0.00002 -0.00004 -0.00002 0.00014 -0.00016 -0.00005 0.00004 0.00012 0.00007 0.00004 -0.00005 0.00001 0.00002 0.00024 -0.00025 0.00001 0.00003 -0.00005 0.00035 -0.00001 -0.00001 0.00000 0.00005 0.00003 0.00005 0.00000 0.00006 0.00000 -0.00007 0.00013 0.00001 -0.00019 0.00004 0.00003 0.00015 -0.00010 0.00008 0.00009 -0.00004 0.00010 0.00008 -0.00018 -0.00011 -0.00005 0.00002 0.00046 -0.00063 0.00024 -0.00024 0.00018 0.00023 0.00002 -0.00002 -0.00018 -0.00011 -0.00020 0.00012 -0.00007 0.00010 0.00016 -0.00011 0.00006 0.00008 0.00034 0.00006 -0.00043 -0.00003 0.00005 -0.00003 -0.00001 0.00008 -0.00006 0.00005 0.00007 -0.00012 0.00019 0.00013 0.00002 -0.00014 -0.00020 0.00000 0.00003 -0.00021 0.00019 -0.00007 0.00000 0.00007 -0.00010 0.00005 0.00006 0.00004 0.00001 -0.00005 -0.00007 0.00039 0.00067 0.00022 -0.00017 0.00027 0.00287 0.00289 0.00286 0.00216 0.00188 0.00203 0.00004 0.00002 -0.00007 0.00021 0.00042 0.00014 -0.00131 -0.00109 -0.00137 -0.00067 -0.00250 0.00055 -0.00128 0.00089 0.00233 -0.00043 0.00101 0.00194 0.00042 -0.00276 -0.00135 -0.00184 0.00035 0.00031 -0.00007 -0.00088 0.00010 -0.00054 -0.00015 0.00067 -0.00035 0.00047 -0.00056 0.00015 0.00025 0.00004 0.00003 0.00013 -0.00009 -0.00015 -0.00005 -0.00026 0.00065 0.00065 0.00071 0.00079 0.00079 0.00085 0.00050 0.00051 0.00057 -0.00092 -0.00058 -0.00077 -0.00074 -0.00041 -0.00060 -0.00064 -0.00030 -0.00049 0.00066 0.00056 0.00056 0.00038 0.00028 0.00028 0.00053 0.00043 0.00043 0.00081 0.00101 0.00080 0.00085 0.00104 0.00083 0.00081 0.00100 0.00080 0.00255 0.00140 0.00076 -0.00039 -0.00134 -0.00031 0.00013 0.00116 3.42910 2.84815 2.75909 2.76977 1.87502 2.73329 1.90215 2.77675 1.87201 2.77339 2.63151 2.65902 2.54642 2.65768 2.59205 2.56547 2.60351 2.54700 2.57572 1.92454 1.92449 2.93814 2.91064 2.08591 2.94537 2.07805 2.95708 2.09863 2.09821 2.91079 2.09051 2.09776 2.68193 2.08130 2.10194 2.05208 2.69609 1.81729 1.90370 1.85176 1.90543 2.15424 2.26578 1.86132 1.81908 1.93470 2.06732 2.09032 2.08257 2.11029 1.81573 1.94494 1.83036 1.98698 1.94168 1.93464 1.95515 1.96786 1.82501 1.83345 1.96797 1.91758 1.94312 1.95119 1.94813 1.81331 1.89561 1.90709 1.89280 1.85693 1.93935 1.97647 1.90121 1.89739 1.96728 1.93892 1.87495 1.90674 1.91405 1.85845 2.23437 1.84042 2.20839 1.95655 1.82652 1.93894 1.92723 1.92373 1.88761 1.96725 2.11854 2.19735 1.93667 2.31868 2.02784 2.07242 2.06926 2.14150 2.00523 2.01910 2.25885 -0.70604 1.44212 -2.74686 2.80314 0.67161 -1.39087 1.00131 -1.06254 3.13805 3.07097 -1.19269 0.94944 -1.07717 3.11688 1.08380 -2.96010 -0.90328 1.21019 0.25576 2.31258 -1.85713 0.05876 -3.08547 3.14083 -0.00340 3.08390 -0.06608 0.00699 3.14019 -0.00729 -3.14004 0.00497 -3.13828 -3.14086 0.00390 3.14082 -0.00265 -3.13993 0.00249 3.13928 -0.00041 -3.13909 0.00164 -0.00128 3.13946 -1.67940 0.46268 2.55066 2.48338 -1.65773 0.43026 0.28233 2.42441 -1.77079 1.00966 -1.13695 3.12009 3.05662 0.91000 -1.11614 -1.02182 3.11475 1.08860 -2.11341 2.06703 0.03841 2.03592 -0.06683 -2.09545 -0.08533 -2.18808 2.06648 -2.46588 1.73971 -0.37593 -0.36859 -2.44618 1.72137 1.65196 -0.42563 -2.54127 -3.08257 -1.05336 1.03116 -0.91809 1.11112 -3.08755 1.11266 -3.14132 -1.05680 -0.00091 -3.14115 3.13809 -0.00215 -3.14118 0.00127 -0.00131 3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000037 0.007484 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594422e-06 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 21 11 14 12 30 13 31 17 33 14 16 18 18 19 16 21 20 21 20 34 35 12 15 23 13 22 14 24 25 17 26 27 19 28 29 32 20 1.8148 1.5072 1.4602 1.4657 0.9922 1.4464 1.0066 1.4694 0.9906 1.4676 1.3925 1.407 1.3476 1.4064 1.3716 1.3575 1.3777 1.3478 1.363 1.0184 1.0184 1.5547 1.5404 1.1038 1.5586 1.0997 1.5646 1.1106 1.1103 1.5403 1.1062 1.1101 1.4192 1.1014 1.1123 1.0859 1.4267 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 A64 11 12 13 17 14 14 16 18 16 20 20 20 34 2 2 2 12 12 15 3 3 3 11 11 13 4 4 4 12 12 14 2 2 2 6 6 13 11 11 11 17 17 26 6 6 8 5 5 5 15 15 28 6 6 7 7 7 16 9 9 10 1 1 8 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 30 31 33 16 18 18 19 21 21 34 35 35 12 15 23 15 23 23 11 13 22 13 22 22 12 14 24 14 24 24 6 13 25 13 25 25 17 26 27 26 27 27 8 19 19 15 28 29 28 29 29 7 32 32 16 20 20 10 19 19 8 9 9 104.1159 109.0737 106.1088 109.1711 123.4269 129.8111 106.6519 104.2211 110.8447 118.4509 119.7608 119.3175 120.9213 104.0395 111.4399 104.8708 113.8192 111.2857 110.8327 112.0356 112.7396 104.5523 105.048 112.7577 109.8794 111.3387 111.8061 111.6127 103.8992 108.6049 109.2588 108.4558 106.3905 111.112 113.2239 108.9282 108.7369 112.7185 111.0894 107.4283 109.2488 109.6623 106.4846 128.0175 105.4439 126.5385 112.0914 104.6444 111.0922 110.4298 110.2329 108.1519 112.7134 121.3958 125.8881 110.967 132.8504 116.1824 118.7471 118.5574 122.6955 114.8889 115.6852 129.4258 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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|-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 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 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 11 30 30 30 31 31 31 33 33 33 16 16 16 18 18 18 14 14 18 18 14 14 16 16 19 19 18 18 21 21 16 16 21 21 20 20 34 34 35 35 2 2 2 15 15 15 23 23 23 2 2 2 12 12 12 23 23 23 3 3 3 11 11 11 22 22 22 4 4 4 12 12 12 24 24 24 11 11 11 26 26 26 27 27 27 6 6 8 8 7 7 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 11 11 11 14 14 14 12 12 12 13 13 13 17 17 17 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 16 16 21 21 20 20 21 21 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 12 15 23 6 13 25 11 13 22 12 14 24 15 28 29 2 13 25 2 13 25 8 19 8 19 7 32 7 32 6 32 16 20 6 19 1 9 10 19 1 8 9 19 9 19 3 13 22 3 13 22 3 13 22 17 26 27 17 26 27 17 26 27 4 14 24 4 14 24 4 14 24 2 6 25 2 6 25 2 6 25 5 28 29 5 28 29 5 28 29 7 20 7 20 9 10 9 -40.4493 82.605 -157.4218 160.5953 38.4899 -79.7062 57.2063 -61.0445 179.6332 175.8299 -68.4439 54.2828 -61.7195 178.5826 62.1011 -169.6129 -51.7785 69.331 14.7291 132.5635 -106.327 3.4052 -176.6413 179.925 -0.1215 176.6433 -3.9199 0.4249 179.8616 -0.5289 -179.9355 0.4428 -179.733 -179.8526 0.2032 179.938 -0.1476 -179.8542 0.1365 179.8984 -0.0154 -179.8953 0.1144 -0.1 179.9097 -96.2313 26.4952 146.1401 142.2854 -94.9882 24.6567 16.185 138.9114 -101.4437 57.8122 -65.18 178.7271 175.0864 52.0942 -63.9987 -58.5749 178.4328 62.3399 -121.0367 118.4653 2.245 116.6921 -3.806 -120.0263 -4.8528 -125.3508 118.4289 -141.3225 99.6459 -21.5714 -21.1402 -140.1717 98.6109 94.6201 -24.4115 -145.6288 -176.6649 -60.4109 59.0351 -52.6513 63.6027 -176.9513 63.7042 -180.0418 -60.5958 -0.1984 -180.0548 179.756 -0.1004 -179.9 0.0903 -0.0829 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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6.917945 8.077268 1.554672 0.000000 5.258935 2.422711 2.518631 1.446436 5.646182 2.532397 4.720235 3.073598 5.384139 6.681376 2.470725 1.558608 0.000000 5.616919 1.460165 3.513708 2.494318 4.940235 1.467638 3.719421 3.050000 5.173379 6.094993 2.340307 2.459459 1.564634 0.000000 8.078133 2.518233 3.780906 3.855179 2.496870 4.465984 6.524427 5.843436 8.139901 9.119438 1.540379 2.593077 3.359142 3.070077 0.000000 3.922080 3.702652 5.203074 3.482420 7.200315 1.392543 2.328196 1.371635 2.712262 3.693127 4.797429 4.522106 3.079395 2.518895 5.560127 0.000000 9.101652 3.013083 5.010578 5.184540 1.469445 5.024631 6.764738 6.740099 8.861370 9.549200 2.564772 3.962702 4.597081 3.858777 1.540327 6.238160 0.000000 6.160224 2.864274 5.201746 4.765265 6.610758 1.407018 1.347592 3.587557 4.515876 4.369229 4.329577 4.679689 3.775042 2.603444 5.233906 2.245394 5.464136 0.000000 4.517191 4.563831 6.239063 4.893662 8.156884 2.237367 1.406408 2.492658 2.410991 2.448355 5.848009 5.720614 4.373478 3.656216 6.681293 1.419186 7.161604 2.173750 0.000000 3.986498 5.931943 7.329099 5.675024 9.409257 3.568229 2.596708 2.870872 1.377683 1.363039 7.144793 6.851766 5.404892 4.900091 7.940405 2.415887 8.485722 3.586819 1.426745 0.000000 1.814802 5.741284 6.566253 4.091517 8.840238 3.599121 4.085858 1.357525 1.347789 3.580784 6.574875 5.927975 4.373195 4.377177 7.192862 2.247090 8.057057 4.429008 2.702677 2.341741 0.000000 6.936736 3.336306 2.041437 2.480747 5.084389 4.554418 6.763295 5.122566 7.499492 8.872833 2.224637 1.099683 2.191850 3.243844 2.681024 5.254012 4.198412 5.657810 6.547634 7.593940 6.387409 0.000000 8.561350 2.084183 2.548748 4.466681 4.199297 4.346883 6.105709 6.135518 8.240665 8.906261 1.103810 2.209372 3.350619 3.246685 2.191014 5.587449 2.818583 4.795689 6.504156 7.842037 7.458502 2.857991 0.000000 5.030985 2.964380 2.497893 2.123400 6.661315 2.577092 4.432384 2.930184 4.970194 6.191893 3.210879 2.183355 1.110550 2.197192 4.341109 2.890052 5.518814 3.675819 4.030156 4.969185 4.074114 2.905741 3.872952 0.000000 5.564900 2.129050 4.310106 2.515444 4.400569 2.108079 4.237695 3.183230 5.352997 6.419485 2.762378 3.023461 2.190207 1.110330 2.903244 2.885437 3.594396 3.217937 4.060316 5.201235 4.478035 3.522571 3.786314 3.042643 0.000000 7.321630 2.830985 4.203214 3.254943 2.694309 4.243737 6.392257 5.249755 7.580641 8.744300 2.196081 2.805383 3.132203 2.844452 1.106221 5.147792 2.172512 5.196649 6.355809 7.514884 6.563946 2.742822 3.113172 4.220469 2.334508 0.000000 8.691352 3.454737 3.847556 4.273317 2.787300 5.425169 7.535295 6.615987 8.983680 10.080216 2.151583 2.842072 3.922431 3.987724 1.110071 6.461006 2.180716 6.245925 7.641181 8.868274 7.960139 2.565619 2.510711 4.873082 3.860488 1.775635 0.000000 8.743731 2.678727 5.320485 5.218701 2.047104 4.418678 5.945931 6.295172 8.244541 8.754836 2.825707 4.248512 4.557904 3.484507 2.184029 5.647474 1.101377 4.690794 6.432228 7.764696 7.560398 4.682031 3.175760 5.415512 3.187760 2.537546 3.098046 0.000000 9.941037 3.366782 5.068115 5.924004 2.138401 5.597105 7.199201 7.499292 9.581068 10.125291 2.816375 4.293347 5.157540 4.495979 2.189693 6.897517 1.112266 5.870595 7.740128 9.115014 8.827062 4.591081 2.616429 5.966918 4.450581 3.098279 2.528591 1.792609 0.000000 7.460452 2.995842 0.992219 3.976935 6.519515 4.055078 5.627982 5.299563 7.177470 7.944337 2.669151 2.020683 2.713663 3.412034 4.142971 4.904001 5.174579 4.618320 5.766210 6.897835 6.442971 2.877124 2.558799 2.446685 4.371275 4.624123 4.398517 5.321051 5.156750 0.000000 3.543299 4.047340 4.281696 1.006615 6.577340 3.170524 5.127977 2.028931 4.398331 6.242883 4.229835 3.331772 1.978238 2.708356 4.644970 2.884953 5.849291 4.565954 4.273319 4.881025 3.128387 3.466335 5.227275 2.322231 2.685124 3.971587 5.177454 5.724269 6.636949 4.565264 0.000000 7.198386 2.614626 5.201833 5.314034 6.215807 2.179639 2.170457 4.575816 5.598730 5.290803 4.093523 4.747538 4.175315 2.920119 5.001478 3.276844 5.002560 1.085916 3.233998 4.625583 5.494199 5.767149 4.357143 4.175603 3.547883 5.164171 6.011262 4.199908 5.247411 4.554678 5.289071 0.000000 10.212998 4.905756 6.314492 6.202639 0.990612 6.782791 8.636133 8.131509 10.356452 11.263530 4.138836 5.231421 5.986092 5.509040 2.698737 7.860879 2.024012 7.370909 8.896065 10.141230 9.426782 5.055607 4.380608 7.013550 5.015942 2.978716 2.573785 2.881431 2.421127 6.707580 6.939680 6.985156 0.000000 5.971381 6.964507 8.626797 7.501053 10.491456 4.793624 2.837819 4.846756 3.283760 1.018415 8.343312 8.284465 6.986915 6.253662 9.213780 4.052267 9.512002 4.177388 2.658173 2.067156 4.403780 9.157999 8.870065 6.505416 6.635046 8.933650 10.209042 8.662636 10.010501 8.015750 6.801293 4.958422 11.303477 0.000000 5.055900 7.922358 9.257360 7.654038 11.362171 5.584351 4.136496 4.786315 2.544474 1.018382 9.177104 8.877246 7.436007 6.952077 9.986203 4.478492 10.464266 5.365019 3.360327 2.062604 3.884677 9.621375 9.827802 6.919499 7.230467 9.555226 10.926556 9.683742 11.074238 8.769600 6.804038 6.303574 12.129828 1.772049 0.000000 0.4477917 0.1504988 0.1332947 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= 232 234 234 234 234 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 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= 12561 NPrTT= 64028 LenC2= 10726 LenP2D= 34147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.39D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1460.58882266141 -1460.56351845812 0.025304203295 -1460.86725095015 -0.303732492039 -1460.85820977223 0.009041177923 -1460.92087152147 -0.062661749235 -1460.92865315074 -0.007781629270 -1460.92889472454 -0.000241573799 -1460.92900642184 -0.000111697304 -1460.92901103629 -0.000004614451 -1460.92885220128 0.000158835011 -1460.92885236379 -0.000000162514 -1460.92885252203 -0.000000158238 -1460.92885277483 -0.000000252802 -1460.92885278795 -0.000000013117 -1460.92885278892 -0.000000000965 -1460.92885278903 -0.000000000115 -1460.92885278906 -0.000000000033 -1460.92885278914 -0.000000000073 -1460.92885279 18 1.455754188694e+03 -7.143259527364e+03 2.371792408717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22613562e-01 -8.98193125e-01 -9.21582403e-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 17 8 8 8 8 7 7 7 7 7 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 -0.014035681 0.036526915 0.010170842 -0.003443828 -0.013801289 0.002213677 -0.001492542 0.008589750 -0.034144507 -0.001850104 0.025668247 0.018018121 0.012168495 -0.003824444 0.024905012 -0.010893642 -0.007390092 -0.002886456 -0.007674034 -0.006532170 -0.003765907 0.005378298 -0.003736493 0.000229005 0.006731308 -0.001530415 0.000602989 0.004226319 0.000194613 0.001271404 0.010558106 0.005283364 0.001133482 0.003972881 -0.001983615 0.004026958 0.001523793 -0.003200617 0.004961360 -0.011462685 -0.009341884 -0.000376586 0.001524690 -0.000725351 0.002176240 -0.013202159 -0.002688783 -0.002471200 -0.008363339 -0.001931132 0.002594725 0.001185784 0.019436556 0.008013961 0.011309618 0.005652515 0.004222897 0.000594937 0.007572231 0.001801829 0.012883766 -0.043955859 -0.013010278 -0.006800190 -0.009795225 0.005328972 0.005034087 0.007519466 -0.000073536 0.004467195 -0.006828532 0.000096272 -0.004914374 0.006506696 -0.007730532 -0.001380268 -0.003214298 -0.003112490 0.001781015 -0.001066854 -0.003059882 0.000281727 0.003218678 -0.008384826 -0.003593335 -0.002586011 -0.007900367 -0.003571763 -0.004718284 -0.001449063 0.001666854 -0.001451258 0.001762393 0.000036908 -0.000806584 -0.000276549 0.009094982 0.005710221 -0.004130779 0.004756800 -0.006505224 -0.001671384 -0.006499618 0.005735161 0.000914202 0.043955859 0.009702594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1460.95059206875 -1460.95067484370 -0.000082774946 -1460.95067287616 0.000001967539 -1460.95075568397 -0.000082807812 -1460.95075579541 -0.000000111438 -1460.95075597884 -0.000000183430 -1460.95075626024 -0.000000281402 -1460.95075627239 -0.000000012145 -1460.95075627268 -0.000000000291 -1460.95075627275 -0.000000000070 -1460.95075627273 0.000000000012 -1460.95075627 11 1.455337782607e+03 -7.142804408486e+03 2.371595344253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 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 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 -100.711256 -18.804222 -18.777093 -18.766042 -18.759526 -14.093064 -14.050129 -14.040968 -14.027927 -14.026416 -10.036927 -10.026067 -10.018546 -10.005127 -9.991054 -9.979220 -9.973338 -9.972935 -9.961624 -9.953116 -9.917928 -9.190272 -7.016352 -7.002591 -7.001339 -0.999532 -0.974833 -0.946718 -0.940059 -0.933776 -0.932175 -0.894529 -0.849715 -0.828697 -0.785418 -0.739154 -0.715805 -0.711051 -0.675436 -0.637263 -0.610393 -0.609801 -0.573125 -0.566306 -0.555868 -0.539364 -0.520830 -0.493072 -0.489048 -0.488496 -0.468272 -0.459969 -0.450033 -0.446833 -0.430179 -0.427591 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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 0.74385 1.22399 0.97498 1.00964 1.09852 0.90527 1.80269 1.78489 1.79957 0.22699 0.22863 0.22787 0.92632 0.69614 0.87926 0.92954 0.61940 0.91670 1.13243 0.85929 0.94469 0.94410 0.97661 1.13542 1.28599 0.21385 0.37787 0.42604 1.13237 0.85942 0.94787 0.91595 1.29684 1.16568 0.97146 0.49145 0.38861 0.25858 1.13232 0.85946 0.94308 0.91692 1.11292 1.16544 1.16881 0.31980 0.42106 0.40598 1.13238 0.85947 0.94902 0.90531 1.11302 1.24214 1.07599 0.31991 0.45543 0.37824 1.15920 0.83094 0.83005 0.71585 0.97710 1.00367 1.11158 0.09311 0.11578 0.37230 1.15984 0.83025 0.88847 0.78239 0.94282 1.05238 0.90311 -0.01388 0.24563 0.28919 1.15965 0.83041 0.87336 0.74717 1.01509 0.99830 0.94507 0.06008 0.12801 0.28915 1.15964 0.83047 0.87826 0.71528 1.12389 0.91683 0.92082 0.22141 -0.05839 0.26373 1.15905 0.83133 0.82182 0.74335 0.97974 1.01405 1.16229 0.19407 0.22447 0.47417 1.17451 0.81391 0.74607 0.59385 0.78681 0.80644 0.93504 0.04639 0.06834 0.14121 1.17444 0.81398 0.74239 0.57227 0.88910 0.93828 0.72220 0.09305 0.15256 0.05064 1.17443 0.81402 0.74326 0.55873 0.91326 0.78774 0.85418 0.14547 0.04941 0.08072 1.17447 0.81397 0.75269 0.56433 0.72386 0.84922 0.95506 0.00739 0.05877 0.15077 1.17427 0.81420 0.72740 0.62447 0.90286 0.88947 0.88533 0.18456 0.12257 0.13316 1.17425 0.81405 0.76721 0.25308 0.85754 0.89557 0.85074 -0.00665 0.00402 0.18457 1.17441 0.81424 0.74182 0.61036 0.90486 0.91124 0.76399 0.19796 0.11911 0.07985 1.17444 0.81415 0.78166 0.44941 0.92157 0.82405 0.81179 0.11190 0.12683 0.19573 1.17418 0.81400 0.75108 0.38464 0.91653 0.85741 0.87632 -0.03044 0.13460 0.23248 1.17441 0.81407 0.78021 0.23797 0.90746 0.85693 0.78379 0.12235 -0.02029 0.15166 1.17439 0.81428 0.76554 0.53729 0.88057 0.82562 0.82162 0.27911 0.03703 0.19629 0.51258 0.21064 0.51498 0.22358 0.51143 0.25290 0.51021 0.23016 0.51088 0.23526 0.50990 0.27471 0.51482 0.24566 0.51450 0.30187 0.48864 0.17363 0.46025 0.15546 0.50736 0.19684 0.49079 0.17574 0.48485 0.16193 0.48474 0.17153 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 Cl O O O O N N N N N 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 0.005748 -0.296287 -0.428220 -0.445776 -0.430896 -0.209583 -0.080188 -0.046287 0.028071 -0.604351 -0.112562 -0.148915 -0.121221 -0.050526 -0.458287 0.205609 -0.317852 -0.211540 -0.110805 0.191443 -0.331743 0.276784 0.261439 0.235663 0.259626 0.253862 0.215389 0.239523 0.183627 0.337727 0.384288 0.295803 0.333473 0.353226 0.343735 0.00000 6.62609694e-02 -1.45115956e+00 -8.42879313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1684 -3.6885 -2.1424 4.2688 -105.3895 -143.9689 -137.5301 13.7666 1.0198 6.8507 23.5733 -15.0060 -8.5673 13.7666 1.0198 6.8507 23.9446 -70.7221 -5.7406 -26.8321 -74.0446 -26.5830 -25.7146 -16.6017 5.8711 38.9145 -5939.6925 -2071.9088 -991.8914 819.6965 183.1478 213.5855 -36.0246 -75.3699 2.6625 -1596.6064 -1575.7816 -562.0209 178.5527 0.2293 81.1241 0 -1460.9507563 8.781E-9 7.827E-5 17.526192,-11.1566244,-6.3695676,10.2350956,0.7581768,5.0933116 C01 [X(C11H14Cl1N5O4)] 0.066261 -1.4511596 -0.8428793 @ 0.000031869 -0.000125294 -0.000061172 -0.000111094 -0.000072421 0.000044859 0.000120145 0.000057779 -0.000205888 0.000014743 0.000100031 0.000005917 -0.000078601 -0.000071188 0.000007855 0.000151013 -0.000029483 0.000045373 0.000071516 -0.000057156 0.000241517 0.000017766 -0.000048838 -0.000015571 -0.000022141 -0.000006242 0.000042332 0.000013560 -0.000017964 0.000028387 0.000147142 0.000064827 0.000264902 -0.000048820 -0.000028394 0.000007135 0.000009413 0.000038923 0.000042344 -0.000035149 -0.000120729 -0.000106347 -0.000093638 -0.000039639 -0.000097471 -0.000005961 -0.000057965 0.000196197 0.000012314 -0.000007748 0.000129323 -0.000129804 0.000016060 -0.000176035 -0.000045709 0.000095951 -0.000214449 0.000036550 0.000045477 -0.000134542 -0.000075683 0.000165598 0.000066958 -0.000041186 -0.000022110 0.000035597 -0.000007683 0.000063107 -0.000067678 0.000033044 0.000003748 -0.000005617 -0.000009670 0.000065160 -0.000018594 -0.000007380 -0.000016922 0.000030679 0.000013278 0.000007998 -0.000054866 -0.000004010 0.000016732 -0.000037151 0.000018407 -0.000009311 -0.000039662 -0.000070527 -0.000029678 0.000005668 0.000025580 -0.000071265 0.000039500 0.000041835 0.000029732 0.000023574 0.000050841 0.000049069 -0.000035477 -0.000003754 -0.000005699 0.000002757 -0.000018205 0.000017856 0.000009646 301.60179999999986 AuxInfo=1/0/N:15,17,18,11,19,12,13,20,16,14,21,1,10,7,9,8,6,5,3,4,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35ClOOOONN2N2N2NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s12;s2s6s13;s11;s6s8;s5s15;s6s7;s7s16;s9s10s19;s1s8s9;s12;s11;s13;s14;s15;s15;s17;s17;s3;s4;s18;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000260449 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H14ClN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.60179999999986 0 1 AuxInfo=1/0/N:15,17,18,11,19,12,13,20,16,14,21,1,10,7,9,8,6,5,3,4,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35ClOOOONN2N2N2NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s12;s2s6s13;s11;s6s8;s5s15;s6s7;s7s16;s9s10s19;s1s8s9;s12;s11;s13;s14;s15;s15;s17;s17;s3;s4;s18;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15183.inp" -scrdir="/scratch/" chk=000260449-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 000260449 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 35 16 16 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 2 2 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 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| 0.000242 0.000083 0.088140 0.027069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.976209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1854.9205390054 246 572 246 82 82 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 0 301.60179999999986 AuxInfo=1/0/N:15,17,18,11,19,12,13,20,16,14,21,1,10,7,9,8,6,5,3,4,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35ClOOOONN2N2N2NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s12;s2s6s13;s11;s6s8;s5s15;s6s7;s7s16;s9s10s19;s1s8s9;s12;s11;s13;s14;s15;s15;s17;s17;s3;s4;s18;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.048302 0.000000 7.387840 3.242949 0.000000 4.520928 3.608752 3.542697 0.000000 9.735811 4.348775 6.239452 5.934890 0.000000 5.164596 2.375473 4.418784 3.378677 6.107637 0.000000 5.898856 4.190293 6.247409 5.544480 7.847151 2.293456 0.000000 2.685159 4.446726 5.381754 2.904773 7.566271 2.484630 3.651887 0.000000 2.688928 6.412181 7.452011 5.320406 9.693836 4.084379 3.778278 2.446091 0.000000 5.039615 6.989999 8.467259 7.026743 10.486145 4.685550 3.121660 4.232682 2.358422 0.000000 7.613991 1.507157 2.505000 3.475551 3.867814 3.628759 5.627093 5.227742 7.436566 8.287377 0.000000 6.738934 2.413581 1.465674 2.482361 5.085766 3.685299 5.810668 4.631729 6.917945 8.077268 1.554673 0.000000 5.258934 2.422711 2.518632 1.446436 5.646183 2.532397 4.720235 3.073597 5.384138 6.681376 2.470726 1.558608 0.000000 5.616919 1.460165 3.513709 2.494318 4.940236 1.467638 3.719421 3.050000 5.173379 6.094992 2.340307 2.459460 1.564635 0.000000 8.078132 2.518233 3.780907 3.855179 2.496870 4.465984 6.524427 5.843436 8.139901 9.119437 1.540379 2.593077 3.359142 3.070077 0.000000 3.922079 3.702652 5.203074 3.482420 7.200315 1.392544 2.328196 1.371635 2.712262 3.693127 4.797430 4.522106 3.079395 2.518895 5.560127 0.000000 9.101652 3.013083 5.010579 5.184540 1.469445 5.024630 6.764738 6.740099 8.861370 9.549200 2.564771 3.962702 4.597081 3.858777 1.540327 6.238160 0.000000 6.160224 2.864273 5.201745 4.765265 6.610758 1.407017 1.347592 3.587557 4.515877 4.369229 4.329576 4.679689 3.775042 2.603443 5.233905 2.245395 5.464136 0.000000 4.517190 4.563830 6.239062 4.893662 8.156884 2.237367 1.406408 2.492658 2.410992 2.448355 5.848009 5.720614 4.373477 3.656215 6.681292 1.419185 7.161603 2.173750 0.000000 3.986498 5.931943 7.329099 5.675024 9.409258 3.568229 2.596708 2.870873 1.377683 1.363039 7.144794 6.851766 5.404892 4.900092 7.940406 2.415887 8.485722 3.586820 1.426746 0.000000 1.814801 5.741283 6.566252 4.091517 8.840238 3.599121 4.085858 1.357525 1.347789 3.580784 6.574875 5.927975 4.373194 4.377176 7.192861 2.247089 8.057056 4.429008 2.702677 2.341741 0.000000 6.936736 3.336305 2.041437 2.480747 5.084389 4.554417 6.763294 5.122565 7.499491 8.872832 2.224637 1.099682 2.191850 3.243844 2.681024 5.254012 4.198411 5.657809 6.547633 7.593940 6.387408 0.000000 8.561349 2.084182 2.548747 4.466680 4.199298 4.346882 6.105709 6.135517 8.240664 8.906261 1.103809 2.209372 3.350619 3.246685 2.191014 5.587449 2.818584 4.795689 6.504155 7.842037 7.458501 2.857990 0.000000 5.030985 2.964379 2.497892 2.123401 6.661315 2.577093 4.432384 2.930185 4.970195 6.191894 3.210879 2.183355 1.110550 2.197192 4.341108 2.890052 5.518814 3.675819 4.030156 4.969186 4.074114 2.905740 3.872951 0.000000 5.564899 2.129049 4.310106 2.515444 4.400570 2.108079 4.237695 3.183230 5.352997 6.419485 2.762377 3.023461 2.190207 1.110330 2.903244 2.885438 3.594395 3.217937 4.060316 5.201235 4.478034 3.522570 3.786313 3.042642 0.000000 7.321629 2.830985 4.203214 3.254943 2.694309 4.243737 6.392256 5.249754 7.580640 8.744300 2.196081 2.805383 3.132203 2.844452 1.106220 5.147792 2.172512 5.196649 6.355808 7.514884 6.563946 2.742822 3.113172 4.220469 2.334507 0.000000 8.691351 3.454737 3.847556 4.273316 2.787300 5.425168 7.535294 6.615987 8.983680 10.080216 2.151583 2.842072 3.922431 3.987724 1.110070 6.461006 2.180715 6.245924 7.641180 8.868274 7.960138 2.565619 2.510711 4.873082 3.860488 1.775635 0.000000 8.743731 2.678728 5.320486 5.218702 2.047104 4.418678 5.945932 6.295173 8.244542 8.754836 2.825708 4.248513 4.557905 3.484508 2.184030 5.647475 1.101377 4.690794 6.432228 7.764697 7.560399 4.682031 3.175761 5.415512 3.187761 2.537546 3.098047 0.000000 9.941037 3.366783 5.068115 5.924004 2.138401 5.597105 7.199201 7.499292 9.581069 10.125292 2.816375 4.293348 5.157541 4.495980 2.189694 6.897518 1.112267 5.870595 7.740128 9.115015 8.827062 4.591081 2.616429 5.966918 4.450582 3.098280 2.528591 1.792610 0.000000 7.460452 2.995842 0.992219 3.976935 6.519515 4.055079 5.627982 5.299563 7.177471 7.944337 2.669151 2.020683 2.713664 3.412035 4.142971 4.904002 5.174579 4.618320 5.766209 6.897836 6.442971 2.877125 2.558798 2.446684 4.371275 4.624123 4.398517 5.321052 5.156750 0.000000 3.543298 4.047340 4.281696 1.006616 6.577341 3.170525 5.127977 2.028931 4.398331 6.242883 4.229836 3.331773 1.978238 2.708357 4.644970 2.884953 5.849291 4.565955 4.273319 4.881025 3.128386 3.466335 5.227275 2.322232 2.685124 3.971588 5.177454 5.724270 6.636950 4.565265 0.000000 7.198385 2.614626 5.201833 5.314034 6.215807 2.179639 2.170457 4.575816 5.598730 5.290803 4.093522 4.747538 4.175315 2.920119 5.001478 3.276844 5.002560 1.085916 3.233997 4.625584 5.494199 5.767148 4.357143 4.175603 3.547884 5.164171 6.011262 4.199909 5.247411 4.554677 5.289071 0.000000 10.212998 4.905757 6.314493 6.202639 0.990612 6.782791 8.636133 8.131509 10.356453 11.263531 4.138836 5.231422 5.986093 5.509041 2.698738 7.860879 2.024012 7.370909 8.896065 10.141231 9.426781 5.055607 4.380608 7.013550 5.015942 2.978716 2.573786 2.881431 2.421127 6.707580 6.939681 6.985157 0.000000 5.971380 6.964507 8.626797 7.501053 10.491456 4.793624 2.837819 4.846755 3.283760 1.018415 8.343312 8.284464 6.986915 6.253661 9.213780 4.052267 9.512002 4.177388 2.658173 2.067156 4.403780 9.157999 8.870065 6.505415 6.635046 8.933649 10.209042 8.662636 10.010501 8.015750 6.801292 4.958422 11.303477 0.000000 5.055900 7.922358 9.257360 7.654038 11.362172 5.584352 4.136496 4.786315 2.544474 1.018383 9.177104 8.877246 7.436007 6.952077 9.986203 4.478491 10.464266 5.365020 3.360328 2.062604 3.884677 9.621374 9.827802 6.919499 7.230468 9.555225 10.926556 9.683742 11.074239 8.769600 6.804038 6.303575 12.129829 1.772050 0.000000 C11H14ClN5O4 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 0 301.60179999999986 AuxInfo=1/0/N:15,17,18,11,19,12,13,20,16,14,21,1,10,7,9,8,6,5,3,4,2/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:35ClOOOONN2N2N2NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s12;s2s6s13;s11;s6s8;s5s15;s6s7;s7s16;s9s10s19;s1s8s9;s12;s11;s13;s14;s15;s15;s17;s17;s3;s4;s18;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4477917 0.1504988 0.1332947 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= 12561 NPrTT= 64028 LenC2= 10726 LenP2D= 34147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.39D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 234 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1460.63214510016 -1460.59004994694 0.042095153224 -1460.88491632957 -0.294866382624 -1460.83341783372 0.051498495850 -1460.94472372497 -0.111305891251 -1460.95049907096 -0.005775345995 -1460.95061624804 -0.000117177074 -1460.95073476983 -0.000118521795 -1460.95074035813 -0.000005588297 -1460.95072123693 0.000019121195 -1460.95072133094 -0.000000094004 -1460.95072156795 -0.000000237011 -1460.95072176937 -0.000000201427 -1460.95072178738 -0.000000018008 -1460.95072178878 -0.000000001399 -1460.95072178883 -0.000000000045 -1460.95072178882 0.000000000003 -1460.95072178884 -0.000000000012 -1460.95072179 18 1.455337988838e+03 -7.142804842198e+03 2.371595592567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062784. 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= 30381 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= 1.34D-14 1.00D-09 XBig12= 4.08D+02 1.42D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.89D+02 3.36D+00. 105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.34D-01 1.98D-01. 105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.34D-03 5.24D-03. 86 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 5.05D-07 4.48D-05. 16 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.48D-11 5.03D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.91D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.400 -2.259 187.805 -5.572 -14.774 111.327 395.677 -11.910 375.777 -14.348 -44.797 181.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3093S 2018-02-19T17:17:09.000+01:00 -100.71124 -18.80421 -18.77710 -18.76605 -18.75953 -14.09307 -14.05013 -14.04097 -14.02792 -14.02642 -10.03692 -10.02606 -10.01854 -10.00512 -9.99106 -9.97922 -9.97333 -9.97293 -9.96162 -9.95312 -9.91793 -9.19026 -7.01634 -7.00258 -7.00133 -0.99953 -0.97483 -0.94672 -0.94006 -0.93378 -0.93218 -0.89453 -0.84972 -0.82870 -0.78541 -0.73915 -0.71580 -0.71105 -0.67544 -0.63726 -0.61039 -0.60980 -0.57313 -0.56630 -0.55587 -0.53936 -0.52083 -0.49307 -0.48905 -0.48850 -0.46827 -0.45997 -0.45003 -0.44683 -0.43018 -0.42759 -0.42187 -0.41408 -0.40338 -0.39671 -0.38182 -0.37978 -0.37378 -0.36040 -0.35752 -0.33170 -0.32580 -0.30862 -0.29758 -0.29506 -0.28778 -0.28335 -0.27920 -0.26944 -0.26090 -0.25824 -0.25531 -0.24010 -0.23483 -0.22614 -0.22241 -0.21681 -0.08631 -0.06302 -0.03181 -0.02251 0.00837 0.02691 0.03254 0.04021 0.04834 0.05314 0.07131 0.07679 0.09248 0.09454 0.09852 0.10384 0.11051 0.11746 0.12039 0.12970 0.14077 0.14575 0.15607 0.15893 0.16738 0.17238 0.17677 0.17895 0.18812 0.19188 0.20436 0.21564 0.22203 0.22402 0.22929 0.23054 0.23831 0.24326 0.25794 0.26991 0.27225 0.27529 0.29285 0.29891 0.30721 0.31390 0.31808 0.32146 0.32689 0.34529 0.34823 0.35623 0.36397 0.36959 0.37233 0.37671 0.38079 0.38899 0.39258 0.40174 0.40979 0.41732 0.42364 0.42833 0.43977 0.45604 0.47057 0.47593 0.48281 0.49749 0.50356 0.51883 0.53181 0.54192 0.55969 0.56628 0.57670 0.59005 0.61369 0.62330 0.63328 0.64079 0.64900 0.66327 0.67688 0.69699 0.70317 0.71360 0.72199 0.73123 0.74564 0.75628 0.78174 0.78957 0.79247 0.81035 0.82151 0.83282 0.84385 0.85828 0.86212 0.86946 0.88998 0.91026 0.91717 0.93317 0.94645 0.95564 0.96963 0.98508 1.00219 1.01156 1.02606 1.04189 1.04757 1.05664 1.06244 1.07588 1.09340 1.11115 1.12421 1.15652 1.17119 1.19361 1.20455 1.23415 1.23638 1.25692 1.33927 1.38215 1.38463 1.43639 1.44833 1.47593 1.51854 1.63525 1.68753 1.76936 1.81353 5.86942 5.89447 5.90022 8.82316 22.32418 22.41137 22.41967 22.46849 22.49253 22.53760 22.55467 22.56654 22.63610 22.64775 22.68805 31.43146 31.46862 31.49975 31.51815 31.53946 41.47607 41.48854 41.53684 41.56384 217.72833 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 Cl O O O O N N N N N 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 0.005718 -0.296252 -0.428211 -0.445795 -0.430866 -0.209537 -0.080140 -0.046362 0.027958 -0.604355 -0.112616 -0.148826 -0.121110 -0.050435 -0.458387 0.205636 -0.317928 -0.211637 -0.110886 0.191583 -0.331609 0.276720 0.261461 0.235579 0.259527 0.253874 0.215437 0.239543 0.183663 0.337732 0.384300 0.295787 0.333485 0.353220 0.343732 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 Cl O O O O N N N N N C C C C C C C C C C C 0.005718 -0.296252 -0.090479 -0.061495 -0.097382 -0.209537 -0.080140 -0.046362 0.027958 0.092597 0.148844 0.127895 0.114469 0.209092 0.010924 0.205636 0.105277 0.084149 -0.110886 0.191583 -0.331609 0.00000 -1.84025950e-01 -1.54679328e+00 6.27495131e-01 2.33399740e+02 -2.25890853e+00 1.87804971e+02 -5.57223736e+00 -1.47735556e+01 1.11327164e+02 -5.1199 0.0007 0.0013 0.0016 4.4108 5.0908 13.6425 31.8879 46.0213 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 12.4356 31.8353 45.9622 68.4280 71.9913 95.6809 113.5245 114.4243 148.8721 180.3245 203.0215 217.6017 240.3256 246.3142 270.9832 278.1136 319.9703 323.1384 329.8411 340.7893 357.6892 368.2020 378.8601 437.3145 471.9817 522.6213 549.2459 553.6608 562.1304 588.0109 606.3637 626.3103 642.2884 657.9512 660.6365 696.7800 705.9153 746.7875 782.4323 789.5288 830.6183 842.3428 861.1139 881.4305 908.3651 966.6470 972.3661 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