Gaussian 09 GINC-KIMIK2020 CBGUSER 000238531 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,8,9,7,13,5,6,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4;s4;s1s2s5;s6;s6;s3s7;s8;s9;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24194.inp" -scrdir="/scratch/" chk=000238531.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 000238531 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 10 3 10 34 13 5 8 9 10 20 21 7 11 12 13 22 23 14 24 15 25 16 26 17 27 28 18 29 18 30 19 31 19 32 33 35 1.2064 1.3745 1.4237 1.0278 1.3012 1.5001 1.404 1.4024 1.5246 1.1173 1.1113 1.5056 1.402 1.4039 1.5068 1.1117 1.1164 1.3964 1.0901 1.3982 1.088 1.3983 1.0877 1.3964 1.0897 1.0967 1.3994 1.0897 1.3978 1.0893 1.3978 1.0887 1.3994 1.0889 1.0884 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 5 5 8 4 4 4 10 10 20 7 7 11 6 6 6 13 13 22 4 4 14 4 4 15 1 1 2 6 6 16 6 6 17 3 3 7 8 8 18 9 9 18 11 11 19 12 12 19 14 14 15 16 16 17 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 34 34 13 8 9 9 10 20 21 20 21 21 11 12 12 13 22 23 22 23 23 14 24 24 15 25 25 2 5 5 16 26 26 17 27 27 7 28 28 18 29 29 18 30 30 19 31 31 19 32 32 15 33 33 17 35 35 118.3629 121.4177 119.9064 119.3181 119.8277 120.3439 119.8277 114.0458 109.5447 111.9447 107.5689 108.9106 104.2866 120.5108 119.7609 119.728 110.5811 111.6287 109.8891 108.8192 111.0291 104.7584 119.9463 120.0116 120.0421 119.9048 120.3839 119.7084 124.2603 123.04 112.6645 119.9737 120.2652 119.7609 120.0344 119.7725 120.1931 117.2397 127.6298 115.1303 120.2261 119.811 119.9628 120.2569 119.7743 119.9687 120.2474 119.7829 119.9697 120.1974 119.8543 119.9482 119.8379 120.0423 120.1197 119.8188 120.1233 120.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 34 3 3 34 34 2 2 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 20 20 21 21 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 22 22 23 23 4 4 24 24 4 4 25 25 6 6 26 26 6 6 27 27 8 8 29 29 9 9 30 30 11 11 31 31 12 12 32 32 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 10 10 10 10 13 13 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 1 5 1 5 7 28 10 20 21 10 20 21 14 24 14 24 15 25 15 25 1 2 1 2 1 2 13 22 23 13 22 23 16 26 16 26 17 27 17 27 3 28 3 28 3 28 18 29 18 29 18 30 18 30 19 31 19 31 19 32 19 32 15 33 15 33 14 33 14 33 17 35 17 35 16 35 16 35 -177.2245 -3.6565 -0.7768 -178.6705 -174.445 7.6613 -178.6399 1.5546 -61.8108 58.7958 173.9684 118.4774 -120.916 -5.7434 -179.7574 0.2538 -0.0441 179.9671 179.6261 0.2453 -0.0857 -179.4665 132.0269 -50.0497 10.3231 -171.7535 -102.1398 75.7836 -108.6035 12.6995 128.4764 71.5769 -167.1202 -51.3432 -179.6398 0.2062 0.1799 -179.9742 179.707 -0.2825 -0.1141 179.8964 -130.013 49.8168 107.0356 -73.1345 -7.7583 172.0715 0.0707 -179.9992 -179.9405 -0.0104 0.1899 -179.6979 179.5749 -0.3129 -0.1356 179.8214 -179.9823 -0.0252 0.0032 -179.8987 179.9927 0.0908 0.0327 179.8971 -179.8972 -0.0329 -0.1635 179.9722 179.7241 -0.1402 0.0244 179.9412 -179.9326 -0.0157 0.0419 -179.875 179.9437 0.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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= 10731 NPrTT= 55062 LenC2= 9093 LenP2D= 29043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.88D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00081 0.00378 0.00606 0.01378 0.01475 0.01509 0.01531 0.01684 0.01968 0.02054 0.02080 0.02085 0.02088 0.02098 0.02103 0.02105 0.02107 0.02109 0.02112 0.02114 0.02115 0.02116 0.02120 0.02123 0.02175 0.03589 0.04377 0.04534 0.05096 0.05698 0.06523 0.09962 0.10479 0.13340 0.14239 0.15812 0.15917 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16010 0.16028 0.16226 0.19819 0.21722 0.21966 0.21993 0.22002 0.22016 0.22137 0.23180 0.23455 0.23787 0.24573 0.24955 0.25084 0.27581 0.28464 0.31290 0.31659 0.31914 0.31979 0.32433 0.32455 0.33220 0.34396 0.34806 0.34849 0.34866 0.34903 0.34947 0.34979 0.35025 0.35061 0.35094 0.35490 0.38353 0.40074 0.41603 0.41627 0.41686 0.41780 0.43350 0.45027 0.45344 0.45562 0.45765 0.45880 0.46032 0.46120 0.49675 0.50826 0.68214 0.89974 RFO step: Lambda=-4.84534144D-09. 1 2 0.00110588 0.00000054 0.00000018 0.00000002 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 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 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 2.37398 2.63332 2.64279 1.95023 2.47635 2.87133 2.68513 2.68515 2.93316 2.08949 2.08900 2.89277 2.67752 2.68260 2.85694 2.09315 2.08877 2.67101 2.07313 2.67072 2.07304 2.67321 2.07362 2.66818 2.07280 2.09769 2.67311 2.07062 2.67347 2.07070 2.67082 2.07110 2.67448 2.07120 2.07031 2.07073 2.10965 2.11311 2.06043 2.04178 2.10846 2.10805 2.06660 2.05240 1.93542 1.93629 1.83898 1.83676 1.85028 2.11468 2.09557 2.07292 1.95651 1.90771 1.93355 1.90942 1.87775 1.87701 2.10978 2.08282 2.09056 2.10953 2.08277 2.09086 2.17484 2.11385 1.99448 2.10721 2.08587 2.09009 2.10524 2.08210 2.09582 2.08863 2.15069 2.04343 2.09660 2.09149 2.09507 2.09690 2.09150 2.09477 2.09602 2.09183 2.09533 2.09825 2.09169 2.09324 2.08696 2.09812 2.09808 2.08670 2.09833 2.09815 -3.13507 0.00671 0.00458 -3.14071 -3.13720 0.00070 3.12734 0.01815 -1.57270 0.54438 2.59568 1.55551 -2.61058 -0.55928 3.12646 -0.02341 -0.00207 3.13125 -3.12687 0.02257 0.00166 -3.13208 -3.11479 0.03036 1.00212 -2.13591 -0.94917 2.19598 -2.10202 0.01810 2.08339 1.04422 -3.11884 -1.05355 -3.13329 0.00268 0.00371 3.13967 3.13182 -0.00326 -0.00523 -3.14031 -2.05432 1.05683 2.10972 -1.06231 0.07562 -3.09641 0.00044 3.13564 -3.13285 0.00236 0.00038 -3.13470 3.13409 -0.00099 -0.00102 3.13832 -3.13698 0.00237 0.00408 -3.13493 3.13910 0.00010 0.00164 3.13628 -3.13355 0.00109 -0.00205 -3.13669 3.13302 -0.00162 -0.00021 3.13962 -3.13955 0.00028 -0.00131 -3.14114 3.13770 -0.00213 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00006 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00013 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00002 0.00002 -0.00005 -0.00002 0.00014 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00004 0.00016 -0.00001 0.00010 -0.00007 -0.00005 0.00038 0.00026 0.00046 0.00034 0.00022 0.00042 -0.00007 -0.00007 -0.00003 -0.00003 0.00007 0.00007 0.00004 0.00003 -0.00024 -0.00035 -0.00017 -0.00028 -0.00029 -0.00040 0.00000 -0.00005 -0.00004 -0.00003 -0.00007 -0.00006 -0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00021 -0.00023 -0.00016 -0.00018 -0.00018 -0.00021 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 -0.00006 0.00003 0.00005 0.00013 0.00004 -0.00003 0.00032 0.00034 0.00034 0.00035 0.00037 0.00037 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-0.00001 0.00000 -0.00001 2.37400 2.63329 2.64273 1.95024 2.47634 2.87133 2.68515 2.68513 2.93330 2.08947 2.08898 2.89277 2.67752 2.68259 2.85692 2.09316 2.08877 2.67099 2.07313 2.67073 2.07304 2.67321 2.07362 2.66818 2.07280 2.09770 2.67313 2.07063 2.67346 2.07070 2.67082 2.07110 2.67448 2.07120 2.07031 2.07073 2.10969 2.11310 2.06039 2.04176 2.10845 2.10807 2.06660 2.05233 1.93545 1.93629 1.83894 1.83674 1.85042 2.11467 2.09558 2.07292 1.95647 1.90771 1.93358 1.90940 1.87778 1.87700 2.10978 2.08281 2.09057 2.10953 2.08277 2.09085 2.17487 2.11381 1.99450 2.10721 2.08587 2.09009 2.10525 2.08211 2.09581 2.08868 2.15069 2.04339 2.09661 2.09150 2.09506 2.09690 2.09149 2.09478 2.09602 2.09182 2.09534 2.09825 2.09169 2.09325 2.08696 2.09811 2.09809 2.08670 2.09833 2.09815 -3.13504 0.00668 0.00456 -3.14053 -3.13716 0.00094 3.12731 0.01806 -1.57200 0.54499 2.59648 1.55621 -2.60998 -0.55850 3.12642 -0.02344 -0.00210 3.13123 -3.12685 0.02261 0.00168 -3.13206 -3.11553 0.02942 1.00142 -2.13681 -0.94999 2.19497 -2.10159 0.01848 2.08377 1.04457 -3.11854 -1.05325 -3.13338 0.00259 0.00370 3.13967 3.13191 -0.00320 -0.00522 -3.14033 -2.05486 1.05635 2.10923 -1.06275 0.07513 -3.09685 0.00046 3.13565 -3.13283 0.00236 0.00039 -3.13469 3.13408 -0.00100 -0.00102 3.13832 -3.13698 0.00237 0.00407 -3.13493 3.13913 0.00012 0.00164 3.13630 -3.13354 0.00112 -0.00206 -3.13672 3.13301 -0.00165 -0.00021 3.13963 -3.13955 0.00029 -0.00131 -3.14115 3.13770 -0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.003518 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.553861e-09 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 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 10 3 10 34 13 5 8 9 10 20 21 7 11 12 13 22 23 14 24 15 25 16 26 17 27 28 18 29 18 30 19 31 19 32 33 35 1.2563 1.3935 1.3985 1.032 1.3104 1.5194 1.4209 1.4209 1.5522 1.1057 1.1055 1.5308 1.4169 1.4196 1.5118 1.1076 1.1053 1.4134 1.0971 1.4133 1.097 1.4146 1.0973 1.4119 1.0969 1.11 1.4145 1.0957 1.4147 1.0958 1.4133 1.096 1.4153 1.096 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 10 2 5 5 8 4 4 4 10 10 20 7 7 11 6 6 6 13 13 22 4 4 14 4 4 15 1 1 2 6 6 16 6 6 17 3 3 7 8 8 18 9 9 18 11 11 19 12 12 19 14 14 15 16 16 17 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 34 34 13 8 9 9 10 20 21 20 21 21 11 12 12 13 22 23 22 23 23 14 24 24 15 25 25 2 5 5 16 26 26 17 27 27 7 28 28 18 29 29 18 30 30 19 31 31 19 32 32 15 33 33 17 35 35 120.8738 121.0723 118.0539 116.9856 120.806 120.7823 118.4074 117.5937 110.8912 110.9414 105.366 105.2388 106.0134 121.1621 120.0675 118.7698 112.0995 109.3037 110.784 109.4016 107.5869 107.545 120.8815 119.3367 119.78 120.8671 119.3338 119.7977 124.6093 121.1149 114.2754 120.7345 119.5115 119.7532 120.6216 119.2958 120.0816 119.6699 123.2257 117.0798 120.1264 119.8338 120.0388 120.1434 119.8342 120.0214 120.0933 119.8528 120.0538 120.2208 119.8451 119.934 119.5741 120.2134 120.2113 119.5593 120.2253 120.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 34 3 3 34 34 2 2 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 20 20 21 21 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 22 22 23 23 4 4 24 24 4 4 25 25 6 6 26 26 6 6 27 27 8 8 29 29 9 9 30 30 11 11 31 31 12 12 32 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 10 10 10 10 13 13 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 13 13 1 5 1 5 7 28 10 20 21 10 20 21 14 24 14 24 15 25 15 25 1 2 1 2 1 2 13 22 23 13 22 23 16 26 16 26 17 27 17 27 3 28 3 28 3 28 18 29 18 29 18 30 18 30 19 31 19 31 19 32 19 32 15 33 15 33 14 33 14 33 17 35 17 35 16 35 16 -179.6265 0.3843 0.2623 -179.9496 -179.7482 0.04 179.1836 1.0398 -90.1092 31.1909 148.7217 89.1244 -149.5754 -32.0446 179.1328 -1.3413 -0.1187 179.4072 -179.1563 1.2932 0.0953 -179.4551 -178.464 1.7396 57.4175 -122.3788 -54.3832 125.8205 -120.437 1.037 119.3694 59.8297 -178.6964 -60.3639 -179.5244 0.1534 0.2123 179.8901 179.44 -0.1867 -0.2997 -179.9263 -117.704 60.552 120.8782 -60.8657 4.3328 -177.4111 0.025 179.659 -179.4988 0.1352 0.0218 -179.6049 179.5702 -0.0565 -0.0585 179.8125 -179.7354 0.1356 0.2337 -179.6182 179.8575 0.0056 0.0941 179.6957 -179.5391 0.0625 -0.1173 -179.7189 179.5087 -0.0929 -0.0123 179.8869 -179.8831 0.0162 -0.0748 -179.9741 179.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,8,9,7,13,5,6,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4;s4;s1s2s5;s6;s6;s3s7;s8;s9;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327267 0.000000 2.764021 1.374455 0.000000 3.543777 2.915052 4.231476 0.000000 2.405267 2.454424 3.733883 1.500082 0.000000 6.083876 4.661781 3.513902 7.140050 7.071611 0.000000 4.983149 3.679334 2.399680 6.447239 6.113082 1.505575 0.000000 3.891199 3.500855 4.599254 1.404010 2.513293 7.150695 6.674352 0.000000 4.729323 3.624077 4.945374 1.402357 2.518399 7.606024 6.973645 2.428273 0.000000 1.206379 1.423731 2.403199 2.537396 1.524589 5.836972 4.798860 3.125743 3.607983 0.000000 7.354040 5.745403 4.673745 8.167947 8.172088 1.402002 2.525014 8.247543 8.454667 7.018887 0.000000 6.110443 4.915242 3.879909 7.076292 7.146635 1.403909 2.517164 6.811900 7.674381 5.934691 2.426653 0.000000 4.063029 2.309483 1.301204 5.007526 4.762499 2.476333 1.506811 5.343172 5.472482 3.594612 3.475969 3.138981 0.000000 5.239434 4.537012 5.556802 2.424576 3.796495 7.622528 7.383291 1.396404 2.798610 4.428396 8.604654 7.178117 6.068534 0.000000 5.888421 4.634828 5.848188 2.424215 3.800957 8.052657 7.656914 2.797811 1.398228 4.781712 8.805592 8.001235 6.185128 2.420443 0.000000 8.446778 6.828682 5.828106 9.025679 9.193191 2.424848 3.807931 8.950625 9.278372 8.093294 1.398341 2.796806 4.657992 9.130137 9.453344 0.000000 7.390742 6.146673 5.213190 8.051991 8.295508 2.425532 3.801702 7.650109 8.573351 7.174127 2.798061 1.396366 4.411337 7.802483 8.709201 2.420222 0.000000 6.103183 5.022194 6.117855 2.801734 4.301796 8.060768 7.847174 2.423951 2.424577 5.117215 8.877707 7.768189 6.457822 1.399354 1.397821 9.380485 8.339363 0.000000 8.465993 7.004065 6.055561 8.976153 9.251146 2.802919 4.308462 8.684190 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0.71973 0.72078 0.88068 0.89443 0.94031 0.14808 0.10705 0.27080 1.17438 0.81399 0.75811 0.36776 0.84602 0.85085 0.89789 -0.00496 -0.03337 -0.15818 1.17421 0.81414 0.72369 0.69839 0.87335 0.90140 0.92807 0.11390 0.13448 0.22717 1.17435 0.81403 0.75205 0.54258 0.77421 0.92717 0.93077 0.22563 0.08090 0.15360 1.17436 0.81404 0.75147 0.53904 0.77689 0.92347 0.93088 0.24566 0.10158 0.20335 1.17451 0.81407 0.79403 0.22718 0.89534 0.81846 0.78588 0.07830 0.08343 0.10649 1.17437 0.81404 0.75266 0.53706 0.84939 0.86744 0.91257 0.15119 0.15934 0.22854 1.17436 0.81403 0.75274 0.53933 0.86134 0.86765 0.90180 0.21932 0.14288 0.11577 1.17439 0.81420 0.77094 0.46437 0.89125 0.87388 0.82299 0.00730 0.20707 0.23323 1.17439 0.81412 0.75702 0.51197 0.75936 0.92093 0.93949 0.22324 0.00695 0.11264 1.17439 0.81412 0.75656 0.50782 0.76258 0.92251 0.93486 0.23419 0.04188 0.07124 1.17439 0.81413 0.75683 0.50297 0.85568 0.86155 0.90294 0.19385 0.11117 0.04620 1.17439 0.81413 0.75690 0.50647 0.84434 0.86057 0.91589 0.09053 0.09466 0.16387 1.17439 0.81415 0.75539 0.52405 0.76839 0.93867 0.91439 0.23427 0.14755 -0.02320 1.17439 0.81416 0.75541 0.51925 0.85149 0.87375 0.89673 0.14220 0.18432 0.03717 0.50069 0.25471 0.50640 0.25433 0.50847 0.27562 0.50220 0.25325 0.51734 0.23094 0.52019 0.23352 0.52053 0.23858 0.51779 0.22901 0.51507 0.24965 0.51857 0.24808 0.51913 0.24823 0.51977 0.25105 0.51940 0.25090 0.51884 0.24538 0.49198 0.20645 0.51961 0.24776 0.3465 4.1881 2.6541 4.9704 -103.9394 -121.0945 -100.5782 1.5312 1.0285 -7.5537 4.5980 -12.5571 7.9592 1.5312 1.0285 -7.5537 -15.8210 95.6522 -22.8179 -2.8902 35.3539 24.1483 10.0073 18.0068 3.7808 0.5177 -8369.5828 -1972.3755 -693.0178 5.9275 -386.5230 318.6102 34.8008 -256.0954 81.1465 -1489.6930 -1371.0431 -410.4422 -12.5795 -36.3038 71.3660 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 0 236.18399999999986 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,8,9,7,13,5,6,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4;s4;s1s2s5;s6;s6;s3s7;s8;s9;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351539 0.000000 2.831746 1.393492 0.000000 3.782269 2.832113 4.216312 0.000000 2.450030 2.479895 3.793276 1.519442 0.000000 6.139528 4.645195 3.506791 7.125121 7.061157 0.000000 5.145795 3.711026 2.442170 6.358588 6.185581 1.530789 0.000000 4.635062 3.458127 4.736931 1.420909 2.557159 7.137786 6.659487 0.000000 4.612878 3.470213 4.741916 1.420920 2.556869 7.581500 6.681262 2.441112 0.000000 1.256257 1.398505 2.428516 2.627308 1.552162 5.825109 4.870477 3.490826 3.482234 0.000000 7.496121 5.854096 4.773141 8.183298 8.278125 1.416883 2.568183 8.128355 8.506090 7.111631 0.000000 5.990878 4.736299 3.738541 7.106407 6.948223 1.419569 2.556557 6.944855 7.806388 5.750327 2.441073 0.000000 4.135141 2.305703 1.310430 4.854102 4.778844 2.523942 1.511827 5.180998 5.202845 3.595682 3.630052 3.105200 0.000000 5.946469 4.451386 5.626572 2.465450 3.859201 7.598677 7.235113 1.413439 2.822604 4.745732 8.397835 7.500648 5.792173 0.000000 5.929072 4.460855 5.630924 2.465147 3.858753 8.017878 7.255479 2.822222 1.413284 4.739319 8.764894 8.306195 5.812003 2.444962 0.000000 8.526661 6.905975 5.902021 9.097097 9.243579 2.461161 3.869884 8.855253 9.512661 8.135910 1.414601 2.823203 4.814170 9.043941 9.689908 0.000000 7.234837 5.984616 5.098126 8.139528 8.071104 2.459805 3.859256 7.780983 8.890493 6.973761 2.820833 1.411939 4.428956 8.216274 9.275705 2.444195 0.000000 6.500676 4.881039 6.027805 2.852719 4.372080 8.027345 7.518375 2.450667 2.450908 5.264048 8.713120 8.165648 6.086729 1.414549 1.414740 9.462958 8.960408 0.000000 8.416796 6.965701 6.040691 9.080901 9.155129 2.847380 4.378105 8.700790 9.690532 8.079807 2.450219 2.451160 5.142233 8.962925 9.928342 1.413340 1.415275 9.580786 0.000000 2.698181 3.174070 4.394280 2.174742 1.105711 7.509464 6.779275 2.716015 3.421495 2.131046 8.775967 7.191625 5.423505 4.106317 4.603906 9.635158 8.214768 4.881044 9.387681 0.000000 2.677279 3.193677 4.409211 2.175177 1.105451 7.829162 6.806487 3.419142 2.719983 2.129136 9.042823 7.815350 5.449918 4.602696 4.108916 10.089553 9.002664 4.881683 10.075295 1.766068 0.000000 5.851625 4.335387 3.162592 6.850169 6.783213 2.165927 1.107650 7.237081 6.955366 5.529961 2.635513 3.460156 2.150594 7.693339 7.428846 4.047703 4.625203 7.785823 4.863619 7.493874 7.310215 0.000000 4.809054 3.887608 2.497290 6.688629 6.262908 2.183091 1.105330 7.107269 7.091458 4.809588 3.289719 2.874177 2.125372 7.849978 7.835889 4.503715 4.206060 8.192053 4.874723 6.799103 6.798797 1.785160 0.000000 4.530696 3.637863 4.819176 2.179441 2.758807 7.085138 6.749438 1.097053 3.436148 3.541100 8.145077 6.677297 5.342954 2.177528 3.919243 8.766783 7.420572 3.442835 8.441686 2.512548 3.739772 7.464720 7.121658 0.000000 4.489899 3.657682 4.827213 2.179380 2.758245 7.861880 6.786858 3.436086 1.097006 3.525627 8.803957 8.196903 5.379853 3.919584 2.177540 9.916081 9.379059 3.443123 10.180280 3.744035 2.519668 6.971117 7.092821 4.343688 0.000000 7.877208 6.166612 5.086982 8.463612 8.615520 2.177935 2.772361 8.520996 8.610838 7.463048 1.097314 3.436545 3.874003 8.722909 8.811221 2.178500 3.918137 8.866581 3.442385 9.225599 9.297556 2.375499 3.530640 8.666730 8.822535 0.000000 5.088028 4.114087 3.189642 6.503129 6.176775 2.177647 2.748029 6.389984 7.333552 4.949985 3.434236 1.096880 2.947162 7.118605 7.977932 3.920080 2.179280 7.882128 3.445088 6.329386 7.040714 3.814689 2.806983 6.031293 7.707695 4.341654 0.000000 4.763029 2.570216 2.131559 4.582515 4.858427 2.886888 2.246278 4.749699 4.800435 3.967316 3.709454 3.501496 1.110048 5.116147 5.163653 4.801249 4.640527 5.314762 5.194705 5.547306 5.589531 2.598389 3.113770 5.035378 5.119527 3.882827 3.517874 0.000000 6.715023 5.208725 6.287325 3.454463 4.732995 7.886395 7.725696 2.177013 3.918306 5.552774 8.613433 7.666760 6.355906 1.095727 3.439534 9.099469 8.208041 2.180217 8.912423 4.807403 5.549290 8.230900 8.388018 2.503424 5.015275 9.013059 7.333916 5.633062 0.000000 6.688022 5.223572 6.294766 3.454266 4.732607 8.593295 7.760139 3.917961 2.176910 5.543422 9.241349 9.023815 6.388546 3.439423 1.095767 10.214117 10.016618 2.180235 10.576885 5.551572 4.811240 7.787461 8.365125 5.014968 2.503564 9.165058 8.767108 5.710124 4.347450 0.000000 9.552921 7.859119 6.869946 9.977479 10.204897 3.450700 4.745300 9.716992 10.306329 9.127920 2.178472 3.919172 5.718140 9.797664 10.383717 1.095981 3.439314 10.134192 2.179498 10.633730 11.039199 4.727774 5.404889 9.678886 10.708071 2.504711 5.016045 5.613464 9.819722 10.838258 0.000000 7.421959 6.377994 5.612291 8.381281 8.251260 3.450166 4.731638 7.917142 9.268916 7.220110 3.916853 2.176036 5.137045 8.404443 9.690598 3.438242 1.096031 9.289159 2.179994 8.248148 9.220234 5.592625 4.961654 7.413934 9.812917 5.014155 2.507178 5.370149 8.308543 10.508255 4.346612 0.000000 7.571910 5.851780 6.915436 3.948271 5.467639 8.607041 8.190981 3.444228 3.444367 6.327726 9.152062 8.790839 6.826337 2.181951 2.182100 9.826799 9.490784 1.095560 9.989015 5.956401 5.957015 8.382624 8.949121 4.348221 4.348413 9.257720 8.609657 5.949759 2.514366 2.514254 10.408239 9.840806 0.000000 3.244742 1.032019 2.119281 2.323550 2.571894 4.850918 4.046465 2.792031 2.830537 2.092472 5.915689 5.002559 2.536701 3.575894 3.606176 6.917006 6.151680 3.926954 7.023087 3.331902 3.364334 4.560370 4.466790 3.181629 3.240984 6.184711 4.524661 2.331200 4.352794 4.397431 7.808524 6.574405 4.859789 0.000000 9.376559 7.950964 7.079799 9.949833 10.060624 3.943161 5.473872 9.464267 10.595635 9.037409 3.444377 3.444444 6.204248 9.663179 10.775674 2.181173 2.182810 10.328094 1.095782 10.230978 11.014523 5.939244 5.948917 9.149141 11.138934 4.348379 4.350787 6.204294 9.508650 11.439221 2.513839 2.513652 10.678337 7.973868 0.000000 0.5857421 0.1526450 0.1366105 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= 213 213 213 213 213 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 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= 10731 NPrTT= 55062 LenC2= 9094 LenP2D= 29019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.06D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.584688251792 -802.549349312689 0.035338939103 -802.805721972080 -0.256372659391 -802.856687259485 -0.050965287406 -802.918958031875 -0.062270772390 -802.920764064639 -0.001806032763 -802.921242447986 -0.000478383347 -802.921348229402 -0.000105781416 -802.921354749413 -0.000006520012 -802.921491087791 -0.000136338378 -802.921490922135 0.000000165656 -802.921491426942 -0.000000504807 -802.921491480685 -0.000000053743 -802.921491501199 -0.000000020513 -802.921491502482 -0.000000001284 -802.921491502539 -0.000000000057 -802.921491502525 0.000000000014 -802.921491503 17 7.996850030902e+02 -4.349289675289e+03 1.506233378436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36324750e-01 1.64774331e+00 1.04421172e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015018844 -0.055163254 -0.043390431 0.009772611 -0.003975333 -0.004768788 0.000771741 -0.002256839 -0.000901081 -0.000087920 -0.006836295 0.005971773 0.015562847 -0.013239622 0.001597525 -0.001384061 -0.007828815 0.005350573 -0.003881187 -0.013661848 0.000253061 -0.001208063 -0.001656974 -0.005627272 0.000359162 0.000605133 0.003459934 0.006100302 0.049677740 0.042074609 -0.001379167 0.000353189 0.003090291 0.004600710 -0.001915194 -0.003358441 -0.009226097 -0.010600197 -0.006202718 -0.000660069 0.003936402 -0.010454318 0.002320142 0.007430666 0.009501815 -0.007830226 0.005458200 0.006364202 0.002537876 0.003769380 -0.009678198 0.002031594 0.010559960 -0.000620771 -0.005200507 0.008007653 -0.003640815 -0.008721142 0.001858688 0.001279290 -0.002384346 0.003564095 -0.000770090 -0.001390697 0.004136933 -0.000255897 0.006813525 0.005124223 0.004727894 -0.000929980 -0.002985805 -0.003168211 0.000218739 -0.003519603 0.004803487 -0.000774190 -0.003191204 0.005188909 0.003232832 -0.002526321 -0.002119235 0.006628742 0.005114731 0.004469154 -0.000010848 0.001946177 -0.003711213 0.001099411 0.002788956 0.003505388 -0.003741526 0.002384173 0.002574924 0.000757390 0.001797427 -0.004512782 0.000969767 0.004794360 -0.000383028 0.002934742 0.001766453 0.001291009 -0.002883262 0.004282765 -0.001940550 0.055163254 0.010696523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.933207770501 -802.933225503971 -0.000017733470 -802.933225438235 0.000000065736 -802.933225572696 -0.000000134461 -802.933225607621 -0.000000034925 -802.933225610497 -0.000000002875 -802.933225610693 -0.000000000196 -802.933225610701 -0.000000000008 -802.933225610716 -0.000000000015 -802.933225611 9 7.988511598772e+02 -4.329126267026e+03 1.496546320036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13254 0.85916 0.97808 0.84959 1.29575 1.04260 1.03483 0.42796 0.23391 0.36735 1.15922 0.83104 0.83578 0.72088 0.91497 1.01111 1.15930 0.12218 0.19499 0.44136 1.15997 0.83009 0.91031 0.76232 0.83420 1.14845 0.86824 -0.03452 0.20859 0.24580 1.17440 0.81395 0.75341 0.41302 0.77715 0.89778 0.90710 0.20584 -0.14873 -0.18496 1.17422 0.81412 0.72186 0.71610 0.87198 0.88517 0.94430 0.13576 0.12293 0.26391 1.17443 0.81403 0.75724 0.39085 0.83329 0.82902 0.90787 0.02250 0.01449 -0.22756 1.17422 0.81415 0.72439 0.69643 0.85464 0.93604 0.90754 0.09179 0.19267 0.19065 1.17440 0.81406 0.75227 0.54704 0.77057 0.91297 0.92503 0.24927 0.03824 0.19916 1.17440 0.81406 0.75240 0.54705 0.76815 0.92722 0.91291 0.23142 0.13045 0.12185 1.17457 0.81417 0.79412 0.24648 0.88528 0.84325 0.74080 0.09190 0.03685 0.15349 1.17440 0.81407 0.75214 0.55455 0.84117 0.83456 0.93382 0.15674 0.16627 0.21304 1.17439 0.81405 0.75221 0.55903 0.85306 0.84449 0.91475 0.20754 0.21613 0.04632 1.17443 0.81417 0.77273 0.46576 0.89932 0.89315 0.77633 0.03974 0.17413 0.21654 1.17443 0.81416 0.75649 0.52205 0.75915 0.92448 0.91781 0.22359 0.07670 0.05274 1.17443 0.81416 0.75647 0.52235 0.76116 0.91061 0.92970 0.23894 -0.01889 0.13318 1.17442 0.81416 0.75652 0.51588 0.84668 0.83922 0.91598 0.18748 0.19219 -0.02873 1.17442 0.81416 0.75660 0.51872 0.83463 0.82833 0.93954 0.09320 0.10842 0.14814 1.17442 0.81418 0.75533 0.53932 0.76361 0.93532 0.90245 0.23361 0.12616 -0.00534 1.17442 0.81418 0.75546 0.53215 0.84424 0.83789 0.91980 0.16035 0.16516 0.04217 0.50655 0.24056 0.50643 0.24042 0.50950 0.27744 0.50555 0.24533 0.51510 0.24257 0.51504 0.24275 0.51641 0.25256 0.51413 0.23496 0.51169 0.26754 0.51541 0.25302 0.51544 0.25335 0.51611 0.25774 0.51590 0.25745 0.51528 0.25229 0.48774 0.18943 0.51583 0.25507 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.221772 -0.390837 0.066549 0.391032 -0.650345 0.483821 -0.582508 -0.383005 -0.379914 0.219089 -0.440762 -0.381966 -0.226298 -0.221595 -0.222091 -0.213779 -0.216153 -0.239068 -0.245824 0.252887 0.253153 0.213055 0.249129 0.242331 0.242208 0.231024 0.250916 0.220768 0.231577 0.231213 0.226143 0.226655 0.232437 0.322831 0.229101 0.00000 2.61653641e-01 2.16498902e+00 4.87694188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6651 5.5029 1.2396 5.6798 -102.6963 -127.2336 -99.6276 0.2295 1.8414 -1.6021 7.1562 -17.3811 10.2249 0.2295 1.8414 -1.6021 -10.4019 127.6106 -35.6787 2.3292 45.3823 7.1064 3.7436 16.8620 -1.5651 3.2087 -8466.6806 -2001.5692 -801.6551 -94.4124 -364.0776 343.8980 -2.3513 -355.6671 26.6281 -1518.1222 -1340.2627 -419.0016 -11.5069 -109.4581 56.7130 0 -802.9332256 5.59E-9 8.117E-6 5.3204757,-12.92244,7.6019643,0.1706432,1.3690175,-1.1911161 C01 [X(C16H16N2O1)] 0.2616536 2.164989 0.4876942 @ 0.000003926 -0.000018484 0.000002131 0.000002103 -0.000020405 -0.000006112 0.000004221 0.000003838 0.000012557 -0.000001233 0.000000245 0.000006569 0.000045625 -0.000004920 -0.000004597 0.000000579 -0.000002470 -0.000001585 0.000003410 0.000005751 -0.000006559 0.000001112 0.000009186 -0.000001919 -0.000001866 -0.000000328 -0.000002773 -0.000041076 0.000036490 0.000004292 0.000000280 0.000000071 -0.000000568 -0.000002374 -0.000001049 0.000003200 -0.000001612 -0.000008156 -0.000002605 -0.000002845 -0.000005087 -0.000003574 -0.000000703 0.000006244 -0.000002839 0.000000448 -0.000002449 -0.000001976 0.000000234 -0.000002031 -0.000000797 0.000001229 0.000000056 0.000003708 0.000000356 -0.000003580 -0.000000554 -0.000006069 0.000003853 0.000003402 -0.000006279 0.000005431 0.000005861 0.000001353 -0.000001794 0.000001438 -0.000000380 -0.000001101 0.000000703 0.000000427 -0.000001320 0.000000314 0.000000630 0.000003178 0.000001109 -0.000000799 -0.000000414 -0.000001158 0.000000910 -0.000001880 -0.000000467 -0.000000337 0.000003218 -0.000000779 -0.000000401 0.000000845 -0.000000856 -0.000000633 0.000002023 -0.000000262 -0.000000572 -0.000002014 -0.000001643 0.000000296 -0.000003588 -0.000000317 -0.000002118 0.000002100 -0.000002474 0.000002225 0.000001878 0.000000786 -0.000000065 -0.000003335 -0.000001657 236.18399999999986 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,8,9,7,13,5,6,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4;s4;s1s2s5;s6;s6;s3s7;s8;s9;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000238531 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,8,9,7,13,5,6,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4;s4;s1s2s5;s6;s6;s3s7;s8;s9;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7932.inp" -scrdir="/scratch/" chk=000238531-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238531 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000119 0.000031 0.103111 0.029093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.208262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.7955858878 222 520 222 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 236.18399999999986 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,8,9,7,13,5,6,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4;s4;s1s2s5;s6;s6;s3s7;s8;s9;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351539 0.000000 2.831745 1.393491 0.000000 3.782269 2.832113 4.216312 0.000000 2.450031 2.479896 3.793276 1.519442 0.000000 6.139527 4.645195 3.506791 7.125121 7.061157 0.000000 5.145794 3.711025 2.442170 6.358588 6.185582 1.530789 0.000000 4.635062 3.458127 4.736931 1.420909 2.557159 7.137787 6.659487 0.000000 4.612878 3.470213 4.741915 1.420920 2.556869 7.581500 6.681261 2.441111 0.000000 1.256257 1.398505 2.428515 2.627307 1.552162 5.825109 4.870477 3.490827 3.482234 0.000000 7.496120 5.854095 4.773142 8.183297 8.278125 1.416883 2.568184 8.128355 8.506090 7.111631 0.000000 5.990878 4.736299 3.738542 7.106407 6.948223 1.419569 2.556557 6.944855 7.806388 5.750327 2.441073 0.000000 4.135141 2.305703 1.310431 4.854102 4.778845 2.523942 1.511827 5.180997 5.202844 3.595681 3.630052 3.105201 0.000000 5.946468 4.451386 5.626572 2.465450 3.859201 7.598678 7.235113 1.413439 2.822604 4.745732 8.397835 7.500649 5.792173 0.000000 5.929072 4.460855 5.630924 2.465147 3.858753 8.017879 7.255479 2.822221 1.413283 4.739318 8.764894 8.306195 5.812002 2.444961 0.000000 8.526660 6.905974 5.902021 9.097096 9.243579 2.461160 3.869884 8.855253 9.512660 8.135909 1.414601 2.823203 4.814170 9.043941 9.689908 0.000000 7.234836 5.984615 5.098125 8.139528 8.071104 2.459804 3.859255 7.780983 8.890492 6.973760 2.820834 1.411938 4.428956 8.216274 9.275704 2.444196 0.000000 6.500676 4.881039 6.027805 2.852719 4.372080 8.027346 7.518375 2.450667 2.450907 5.264048 8.713120 8.165648 6.086729 1.414549 1.414740 9.462958 8.960408 0.000000 8.416795 6.965701 6.040692 9.080900 9.155130 2.847380 4.378105 8.700790 9.690532 8.079807 2.450219 2.451159 5.142233 8.962925 9.928342 1.413340 1.415276 9.580786 0.000000 2.698181 3.174071 4.394279 2.174742 1.105711 7.509465 6.779275 2.716015 3.421495 2.131046 8.775967 7.191625 5.423505 4.106318 4.603906 9.635157 8.214768 4.881044 9.387681 0.000000 2.677279 3.193677 4.409211 2.175177 1.105451 7.829162 6.806487 3.419142 2.719982 2.129137 9.042823 7.815351 5.449918 4.602695 4.108915 10.089553 9.002664 4.881682 10.075295 1.766069 0.000000 5.851624 4.335387 3.162593 6.850169 6.783214 2.165927 1.107650 7.237082 6.955366 5.529961 2.635512 3.460157 2.150595 7.693340 7.428847 4.047702 4.625203 7.785824 4.863619 7.493874 7.310215 0.000000 4.809053 3.887608 2.497291 6.688629 6.262909 2.183091 1.105330 7.107269 7.091458 4.809588 3.289719 2.874177 2.125373 7.849979 7.835889 4.503714 4.206059 8.192053 4.874723 6.799103 6.798797 1.785160 0.000000 4.530696 3.637863 4.819176 2.179440 2.758806 7.085139 6.749438 1.097053 3.436148 3.541100 8.145078 6.677298 5.342954 2.177528 3.919243 8.766783 7.420572 3.442835 8.441687 2.512548 3.739772 7.464721 7.121658 0.000000 4.489899 3.657682 4.827213 2.179380 2.758245 7.861880 6.786859 3.436086 1.097007 3.525627 8.803956 8.196904 5.379853 3.919585 2.177541 9.916081 9.379058 3.443123 10.180280 3.744036 2.519668 6.971118 7.092821 4.343688 0.000000 7.877208 6.166612 5.086983 8.463612 8.615521 2.177936 2.772362 8.520996 8.610838 7.463049 1.097314 3.436546 3.874004 8.722909 8.811221 2.178499 3.918137 8.866581 3.442384 9.225599 9.297556 2.375500 3.530641 8.666731 8.822536 0.000000 5.088027 4.114086 3.189641 6.503128 6.176775 2.177647 2.748028 6.389984 7.333551 4.949984 3.434236 1.096880 2.947162 7.118605 7.977931 3.920079 2.179280 7.882127 3.445088 6.329385 7.040714 3.814688 2.806983 6.031292 7.707694 4.341654 0.000000 4.763028 2.570215 2.131559 4.582515 4.858427 2.886889 2.246279 4.749699 4.800434 3.967316 3.709454 3.501497 1.110048 5.116147 5.163652 4.801249 4.640527 5.314761 5.194705 5.547306 5.589530 2.598389 3.113770 5.035378 5.119526 3.882828 3.517874 0.000000 6.715023 5.208725 6.287325 3.454463 4.732995 7.886395 7.725696 2.177013 3.918306 5.552774 8.613433 7.666760 6.355905 1.095728 3.439534 9.099469 8.208040 2.180217 8.912423 4.807404 5.549290 8.230900 8.388017 2.503424 5.015275 9.013059 7.333915 5.633061 0.000000 6.688022 5.223573 6.294766 3.454266 4.732607 8.593295 7.760139 3.917961 2.176911 5.543423 9.241348 9.023816 6.388546 3.439422 1.095768 10.214117 10.016617 2.180235 10.576885 5.551573 4.811240 7.787462 8.365125 5.014968 2.503565 9.165058 8.767107 5.710124 4.347450 0.000000 9.552921 7.859118 6.869947 9.977479 10.204897 3.450700 4.745300 9.716993 10.306329 9.127920 2.178472 3.919172 5.718141 9.797664 10.383717 1.095981 3.439315 10.134193 2.179498 10.633730 11.039200 4.727774 5.404889 9.678887 10.708071 2.504711 5.016046 5.613465 9.819722 10.838258 0.000000 7.421958 6.377993 5.612290 8.381281 8.251260 3.450165 4.731638 7.917142 9.268915 7.220109 3.916853 2.176035 5.137045 8.404443 9.690597 3.438242 1.096031 9.289159 2.179994 8.248148 9.220234 5.592625 4.961654 7.413934 9.812917 5.014155 2.507179 5.370149 8.308542 10.508255 4.346612 0.000000 7.571910 5.851780 6.915436 3.948271 5.467639 8.607042 8.190981 3.444228 3.444367 6.327726 9.152062 8.790840 6.826337 2.181951 2.182100 9.826799 9.490784 1.095559 9.989016 5.956402 5.957014 8.382624 8.949122 4.348220 4.348413 9.257721 8.609656 5.949759 2.514366 2.514254 10.408240 9.840806 0.000000 3.244742 1.032019 2.119281 2.323550 2.571895 4.850918 4.046465 2.792031 2.830537 2.092472 5.915689 5.002559 2.536700 3.575894 3.606176 6.917005 6.151680 3.926954 7.023086 3.331902 3.364334 4.560370 4.466790 3.181630 3.240984 6.184711 4.524660 2.331199 4.352793 4.397431 7.808524 6.574405 4.859789 0.000000 9.376558 7.950964 7.079799 9.949833 10.060624 3.943160 5.473872 9.464267 10.595635 9.037409 3.444377 3.444444 6.204248 9.663179 10.775674 2.181173 2.182810 10.328094 1.095782 10.230978 11.014522 5.939244 5.948917 9.149141 11.138934 4.348379 4.350787 6.204294 9.508650 11.439221 2.513839 2.513652 10.678337 7.973868 0.000000 C16H16N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,8,9,7,13,5,6,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:35O1NN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4;s4;s1s2s5;s6;s6;s3s7;s8;s9;s11;s12;s14s15;s16s17;s5;s5;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5857421 0.1526450 0.1366105 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= 10731 NPrTT= 55062 LenC2= 9094 LenP2D= 29019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.06D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.610120818409 -802.508357614302 0.101763204107 -802.816876322449 -0.308518708148 -802.880991665067 -0.064115342618 -802.929851941286 -0.048860276219 -802.932702391035 -0.002850449748 -802.933095569033 -0.000393177999 -802.933190310625 -0.000094741592 -802.933201224367 -0.000010913741 -802.933247881339 -0.000046656973 -802.933246629335 0.000001252004 -802.933248254028 -0.000001624693 -802.933248228540 0.000000025487 -802.933248277047 -0.000000048507 -802.933248278754 -0.000000001707 -802.933248278852 -0.000000000098 -802.933248278842 0.000000000010 -802.933248279 17 7.988509264866e+02 -4.329125823598e+03 1.496546062945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922988. 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= 24753 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= 1.04D-14 1.00D-09 XBig12= 3.47D+02 1.10D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.05D+02 1.98D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.78D-01 5.66D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.31D-04 1.72D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.58D-08 2.80D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.29D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.04D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.546 26.218 188.486 -4.217 7.610 169.718 312.190 75.783 385.539 -9.529 32.417 353.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2188S 2018-01-11T11:26:52.000+01:00 -18.73519 -14.06019 -14.04488 -10.00622 -9.94755 -9.93275 -9.92170 -9.92166 -9.92066 -9.92061 -9.92053 -9.92043 -9.91837 -9.91287 -9.90943 -9.90851 -9.90824 -9.90811 -9.90530 -0.96267 -0.91760 -0.79880 -0.78711 -0.77575 -0.72240 -0.70487 -0.68894 -0.67593 -0.65455 -0.63587 -0.56642 -0.56064 -0.55045 -0.54778 -0.53741 -0.52316 -0.48647 -0.47706 -0.46180 -0.43226 -0.42974 -0.41815 -0.41159 -0.40429 -0.39560 -0.38684 -0.38115 -0.37572 -0.37275 -0.37252 -0.35457 -0.35077 -0.34613 -0.33460 -0.31926 -0.31620 -0.31436 -0.30667 -0.30014 -0.29145 -0.24762 -0.24247 -0.23138 -0.22864 -0.22445 -0.21061 -0.19914 -0.06703 -0.05558 -0.05237 -0.04180 -0.03515 -0.00599 0.05705 0.07372 0.08276 0.08908 0.09055 0.09760 0.10472 0.11618 0.12162 0.12417 0.12578 0.12925 0.13471 0.14042 0.14706 0.14994 0.15686 0.15863 0.16233 0.17225 0.17307 0.17901 0.18808 0.20941 0.21375 0.22002 0.22767 0.23581 0.24555 0.25345 0.26258 0.26818 0.27129 0.27430 0.27806 0.28769 0.30052 0.30436 0.31171 0.31623 0.31916 0.32532 0.33366 0.33907 0.33988 0.34724 0.35113 0.35323 0.35633 0.36263 0.36885 0.37593 0.37709 0.38440 0.38928 0.39294 0.39536 0.40028 0.40434 0.40635 0.41805 0.42012 0.42802 0.44383 0.44768 0.45922 0.47211 0.48968 0.49218 0.50391 0.50778 0.51262 0.51615 0.52731 0.54440 0.56332 0.58840 0.59721 0.60328 0.61261 0.62108 0.62783 0.63273 0.63704 0.64634 0.66134 0.66531 0.68924 0.70279 0.71224 0.72406 0.74297 0.78828 0.81795 0.85267 0.85495 0.86912 0.89310 0.90014 0.90361 0.90859 0.91047 0.92261 0.93067 0.95565 0.97650 0.99359 1.01300 1.01410 1.02954 1.03942 1.08556 1.09105 1.10489 1.13019 1.14301 1.14693 1.16183 1.16676 1.24097 1.24978 1.29254 1.30058 1.31602 1.36297 1.41126 1.44902 1.47898 1.48856 1.67411 22.28954 22.29850 22.43805 22.49653 22.52997 22.53733 22.54325 22.55320 22.61919 22.63114 22.65389 22.65899 22.66463 22.67546 22.76136 22.77227 31.42939 31.49989 41.55002 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.221807 -0.390822 0.066532 0.390999 -0.650437 0.483604 -0.582492 -0.382989 -0.379876 0.219143 -0.440587 -0.381920 -0.226340 -0.221575 -0.222101 -0.213863 -0.216154 -0.239063 -0.245745 0.252918 0.253173 0.213052 0.249151 0.242311 0.242195 0.230985 0.250926 0.220808 0.231568 0.231211 0.226184 0.226658 0.232442 0.322844 0.229069 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 O N N C C C C C C C C C C C C C C C C -0.221807 -0.067978 0.066532 0.390999 -0.144346 0.483604 -0.120290 -0.140678 -0.137682 0.219143 -0.209602 -0.130994 -0.005532 0.009993 0.009110 0.012321 0.010504 -0.006621 -0.016677 0.00000 1.71179196e-01 -2.18664507e+00 -4.27355925e-01 2.14546092e+02 2.62178278e+01 1.88485851e+02 -4.21727717e+00 7.61005990e+00 1.69717541e+02 -8.9630 -0.0002 0.0002 0.0007 1.4667 5.1857 12.5176 20.9972 24.0978 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 10.5511 20.9002 23.7062 27.7325 38.2500 55.4442 115.2817 122.6899 169.1802 201.4989 251.0673 291.6790 311.5286 318.0883 350.6568 368.0560 402.5414 404.3262 446.6005 475.0741 540.6687 556.6756 581.6412 603.5117 616.9400 617.0397 636.2961 658.5705 705.3553 706.4890 755.7263 763.2666 798.6454 827.3860 855.9636 858.1183 888.1229 913.2049 918.3965 924.9656 938.3717 942.7380 979.1071 980.3207 989.1839 990.1877 997.1524 998.2211 1026.1819 1026.7474 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