Gaussian 09 GINC-KIMIK2073 CBGUSER 000254494 EM64L-G09RevD.01 14-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 244.11679999999984 0 1 AuxInfo=1/0/N:13,14,16,17,12,10,15,18,9,11,7,8,4,2,3,5,6,1/E:(1,2)(3,4)(14,15)(16,17)/CRV:8.3,13.1,14.1,15.1,16.1,17.1/rA:36OO1O1O1O1O1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s5s6;s7;s9;s8;s10;s9;s9;s1s11;s11;s11;s1s4s12;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32700.inp" -scrdir="/scratch/" chk=000254494.chk nprocshared=4 mem=3GB #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 000254494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 15 18 7 7 18 8 8 9 11 10 13 14 12 19 20 15 16 17 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.456 1.3867 1.2228 1.2163 1.2063 1.2191 1.2152 1.5633 1.5605 1.5466 1.5236 1.5275 1.5277 1.1158 1.1107 1.5435 1.5283 1.5224 1.5001 1.1222 1.1144 1.0965 1.1005 1.104 1.0995 1.0976 1.0996 1.1038 1.1114 1.0982 1.0998 1.1005 1.1026 1.0963 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 2 2 3 5 5 6 7 7 7 10 10 13 9 9 9 12 12 19 8 8 8 15 15 16 10 10 10 18 18 21 9 9 9 23 23 24 9 9 9 26 26 27 1 1 1 11 11 29 11 11 11 31 31 32 11 11 11 34 34 35 1 1 4 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 3 9 9 6 11 11 10 13 14 13 14 14 12 19 20 19 20 20 15 16 17 16 17 17 18 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 12 12 117.6267 124.5045 117.0966 118.3864 125.1652 116.6266 118.1908 106.6739 107.3632 107.928 113.285 109.9589 111.3502 115.2861 107.6528 109.692 109.4728 109.2771 104.9474 108.0767 105.8845 108.9502 109.7537 111.494 112.4341 112.1176 111.4895 110.4018 109.3147 109.278 103.9089 112.5537 112.5196 110.6389 107.0742 107.299 106.4096 112.0669 111.0523 112.4507 107.0973 105.9707 107.8881 106.1349 106.0172 109.9055 111.5341 112.7642 110.1816 111.3054 111.8581 112.3875 106.4502 107.2933 107.2196 111.3573 111.4431 112.1734 107.1211 106.7223 107.748 121.3133 107.7401 130.9443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 15 15 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 10 10 10 13 13 13 9 9 9 19 19 19 20 20 20 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 10 10 21 21 22 22 1 1 1 1 1 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 18 18 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 11 29 30 4 12 10 13 14 10 13 14 15 16 17 15 16 17 12 19 20 12 19 20 12 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 18 21 22 18 21 22 18 21 22 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 4 1 4 1 4 -143.4488 97.8275 -21.23 -3.6993 176.7987 74.0663 -47.6699 -167.8074 -104.7057 133.5581 13.4206 43.6981 -73.8518 165.0026 -137.7426 104.7075 -16.4381 -67.1444 170.3599 56.6952 50.7634 -71.7323 174.6029 176.0709 53.5753 -60.0895 -75.58 45.5085 164.3874 166.914 -71.9975 46.8814 42.3574 163.4459 -77.6752 59.0656 178.7987 -60.1927 175.063 -65.2039 55.8047 -58.5305 61.2026 -177.7888 -89.1916 33.7447 148.7092 32.3261 155.2625 -89.7731 146.7508 -90.3129 24.6515 69.9944 -174.9847 -50.3878 -174.9736 -59.9527 64.6441 -49.7197 65.3012 -170.1019 177.5762 -63.4805 57.1969 61.1549 -179.9019 -59.2244 -63.5572 55.386 176.0635 -69.4277 171.0218 50.1095 49.7684 -69.7821 169.3056 173.5179 53.9673 -66.945 -175.0744 5.4889 60.7692 -118.6675 -52.3367 128.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9015 LenP2D= 28968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.86D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00125 0.00182 0.00190 0.00243 0.00306 0.00362 0.00426 0.00464 0.00558 0.00692 0.02069 0.03586 0.03714 0.03823 0.04220 0.04483 0.04828 0.05146 0.05216 0.05350 0.05406 0.05505 0.05520 0.05554 0.05621 0.05711 0.05743 0.05803 0.05846 0.05909 0.06002 0.06193 0.06581 0.07277 0.08912 0.09649 0.11077 0.12180 0.13271 0.13637 0.14450 0.15023 0.15251 0.15310 0.15536 0.15657 0.15719 0.15924 0.15974 0.15983 0.15996 0.16007 0.16040 0.16091 0.16145 0.16329 0.20750 0.22214 0.22908 0.23889 0.24372 0.24821 0.24999 0.25373 0.26087 0.26797 0.27465 0.28153 0.29222 0.29438 0.30050 0.30338 0.30881 0.31272 0.31469 0.32080 0.32202 0.32444 0.32565 0.32928 0.33184 0.33351 0.33515 0.33626 0.33675 0.33706 0.33717 0.33872 0.33910 0.33978 0.34101 0.34242 0.34658 0.35578 0.38581 0.51600 0.64469 0.92856 0.96058 0.96535 1.00990 RFO step: Lambda=-3.25855028D-08. 1 2 3 0.00266336 0.00000302 0.00000000 0.00000191 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.80662 2.64362 2.42949 2.43164 2.36474 2.43235 2.41926 2.98333 2.98414 2.94502 2.90124 2.91891 2.91762 2.08939 2.08674 2.90469 2.92457 2.89927 2.87351 2.08820 2.09376 2.08425 2.08162 2.08514 2.08627 2.08627 2.08240 2.08773 2.08385 2.08633 2.08496 2.08432 2.07981 2.08810 2.08122 2.02446 2.16666 2.07621 2.03989 2.17649 2.03349 2.07274 1.83821 1.89760 1.85859 1.98843 1.92019 1.95253 2.02117 1.86802 1.87731 1.89937 1.91252 1.88052 1.85776 1.84419 1.90704 1.90825 1.97299 1.96601 1.97784 1.97065 1.90661 1.90436 1.85530 1.84049 1.93536 1.95766 1.89540 1.87649 1.90251 1.89545 1.93957 1.89917 1.93838 1.88750 1.89641 1.90180 1.87733 1.90937 1.90410 1.92119 1.94257 1.90879 1.91013 1.92774 1.94085 1.88510 1.90154 1.89742 1.94265 1.89651 1.93771 1.89676 1.89351 1.89576 2.14061 1.92674 2.21549 3.13204 1.04551 -1.04190 -0.05755 3.05774 1.97454 -0.16303 -2.26965 -1.13709 3.00852 0.90190 0.86266 -1.16515 2.99853 -2.31061 1.94477 -0.17474 -1.15229 3.00977 0.99305 0.92569 -1.19543 3.07103 3.13430 1.01318 -1.00355 -1.11383 0.98437 3.07935 3.12546 -1.05953 1.03545 0.93385 3.03205 -1.15616 1.08835 -3.11837 -1.02498 3.07192 -1.13480 0.95858 -0.98262 1.09385 -3.09596 -1.50804 0.66838 2.71028 0.59624 2.77266 -1.46862 2.64847 -1.45830 0.58360 1.13425 -3.06995 -0.95063 3.11862 -1.08559 1.03374 -0.95943 1.11956 -3.04431 3.11789 -1.09209 1.01617 1.12473 -3.08525 -0.97699 -1.08439 0.98881 3.09707 -1.06868 3.12645 1.04262 0.99652 -1.09154 3.10781 -3.11265 1.08248 -1.00135 2.82857 -0.34074 0.61673 -2.55258 -1.36027 1.75362 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00002 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0.00028 0.00015 0.00113 0.00109 0.00110 0.00097 0.00093 0.00094 0.00091 0.00087 0.00088 0.00082 0.00083 0.00081 0.00079 0.00080 0.00079 0.00086 0.00087 0.00085 0.00048 0.00058 0.00061 0.00055 0.00065 0.00068 0.00062 0.00072 0.00075 -0.00004 -0.00007 -0.00005 -0.00006 -0.00009 -0.00007 -0.00004 -0.00007 -0.00005 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00002 0.00001 -0.00033 -0.00035 -0.00035 -0.00033 -0.00035 -0.00035 -0.00032 -0.00033 -0.00033 -0.00146 -0.00154 -0.00161 -0.00169 -0.00162 -0.00170 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00009 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00006 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00005 -0.00020 0.00023 0.00003 -0.00001 -0.00002 -0.00008 -0.00019 0.00023 0.00006 -0.00003 0.00002 0.00004 0.00007 0.00004 -0.00008 -0.00002 -0.00006 -0.00007 0.00000 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0.00043 0.00047 0.00048 -0.00230 -0.00243 -0.00233 -0.00246 -0.00258 -0.00271 -0.00003 0.00006 -0.00005 0.00002 -0.00003 0.00000 0.00001 0.00010 0.00000 -0.00004 -0.00010 0.00005 -0.00001 0.00002 0.00000 0.00005 0.00002 -0.00002 -0.00003 -0.00007 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00012 0.00000 0.00008 -0.00002 0.00006 -0.00007 0.00020 0.00000 -0.00010 -0.00003 0.00002 -0.00008 -0.00002 -0.00007 0.00007 0.00006 0.00002 -0.00008 0.00009 -0.00026 0.00015 -0.00010 0.00021 -0.00002 0.00016 0.00001 -0.00012 -0.00008 0.00004 -0.00003 0.00004 -0.00014 0.00004 0.00006 0.00004 -0.00004 0.00005 0.00009 -0.00005 0.00002 -0.00007 -0.00002 0.00004 0.00004 -0.00002 0.00002 -0.00006 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00106 0.00112 0.00111 -0.00030 -0.00050 0.00193 0.00190 0.00191 0.00213 0.00210 0.00211 -0.00044 -0.00047 -0.00044 -0.00047 -0.00050 -0.00048 0.00035 0.00037 0.00026 0.00024 0.00027 0.00015 0.00036 0.00039 0.00027 0.00228 0.00222 0.00238 0.00231 0.00225 0.00242 0.00223 0.00217 0.00233 0.00131 0.00136 0.00135 0.00129 0.00135 0.00134 0.00143 0.00149 0.00148 0.00061 0.00082 0.00096 0.00074 0.00095 0.00110 0.00068 0.00089 0.00104 0.00027 0.00028 0.00018 0.00024 0.00025 0.00014 0.00037 0.00038 0.00027 0.00050 0.00048 0.00046 0.00056 0.00055 0.00053 0.00042 0.00040 0.00038 0.00006 0.00008 0.00010 -0.00004 -0.00002 0.00000 0.00012 0.00013 0.00015 -0.00376 -0.00397 -0.00394 -0.00415 -0.00420 -0.00441 2.80659 2.64368 2.42944 2.43166 2.36471 2.43234 2.41927 2.98343 2.98415 2.94498 2.90114 2.91896 2.91761 2.08940 2.08674 2.90473 2.92459 2.89926 2.87348 2.08812 2.09380 2.08426 2.08165 2.08515 2.08627 2.08625 2.08239 2.08771 2.08386 2.08633 2.08496 2.08432 2.07981 2.08809 2.08124 2.02443 2.16664 2.07621 2.03991 2.17652 2.03348 2.07270 1.83821 1.89747 1.85859 1.98851 1.92017 1.95258 2.02110 1.86822 1.87731 1.89926 1.91249 1.88054 1.85768 1.84417 1.90698 1.90831 1.97305 1.96603 1.97776 1.97074 1.90635 1.90450 1.85520 1.84070 1.93534 1.95782 1.89541 1.87637 1.90243 1.89549 1.93954 1.89922 1.93824 1.88754 1.89647 1.90184 1.87729 1.90942 1.90420 1.92113 1.94259 1.90872 1.91011 1.92778 1.94089 1.88508 1.90156 1.89736 1.94266 1.89647 1.93773 1.89676 1.89352 1.89576 2.14060 1.92680 2.21544 3.13311 1.04664 -1.04078 -0.05784 3.05724 1.97648 -0.16113 -2.26775 -1.13496 3.01063 0.90401 0.86222 -1.16561 2.99809 -2.31108 1.94426 -0.17522 -1.15194 3.01015 0.99330 0.92593 -1.19516 3.07118 3.13466 1.01356 -1.00328 -1.11155 0.98659 3.08173 3.12777 -1.05727 1.03787 0.93608 3.03422 -1.15382 1.08966 -3.11700 -1.02363 3.07321 -1.13345 0.95992 -0.98119 1.09534 -3.09448 -1.50743 0.66920 2.71125 0.59698 2.77361 -1.46752 2.64915 -1.45741 0.58464 1.13452 -3.06967 -0.95046 3.11886 -1.08533 1.03388 -0.95906 1.11993 -3.04404 3.11838 -1.09161 1.01663 1.12529 -3.08470 -0.97646 -1.08398 0.98922 3.09745 -1.06861 3.12653 1.04271 0.99648 -1.09156 3.10781 -3.11253 1.08261 -1.00120 2.82481 -0.34471 0.61279 -2.55673 -1.36446 1.74920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.009831 0.002664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.149047e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 15 18 7 7 18 8 8 9 11 10 13 14 12 19 20 15 16 17 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4852 1.3989 1.2856 1.2868 1.2514 1.2871 1.2802 1.5787 1.5791 1.5584 1.5353 1.5446 1.5439 1.1057 1.1043 1.5371 1.5476 1.5342 1.5206 1.105 1.108 1.1029 1.1015 1.1034 1.104 1.104 1.102 1.1048 1.1027 1.104 1.1033 1.103 1.1006 1.105 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 2 2 3 5 5 6 7 7 7 10 10 13 9 9 9 12 12 19 8 8 8 15 15 16 10 10 10 18 18 21 9 9 9 23 23 24 9 9 9 26 26 27 1 1 1 11 11 29 11 11 11 31 31 32 11 11 11 34 34 35 1 1 4 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 3 9 9 6 11 11 10 13 14 13 14 14 12 19 20 19 20 20 15 16 17 16 17 17 18 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 12 12 115.9932 124.1405 118.9579 116.8773 124.7034 116.5101 118.759 105.3217 108.7244 106.4896 113.9286 110.0191 111.8716 115.8043 107.0297 107.5617 108.8258 109.5794 107.7459 106.4417 105.6643 109.2655 109.3346 113.0439 112.644 113.3218 112.9099 109.2407 109.1116 106.3008 105.4523 110.8878 112.1656 108.5986 107.5148 109.0056 108.6013 111.1293 108.8146 111.0609 108.1455 108.6563 108.9653 107.5629 109.3989 109.0971 110.0759 111.3012 109.3654 109.4426 110.4511 111.2027 108.0083 108.9505 108.7141 111.3055 108.6619 111.0227 108.6763 108.4901 108.6193 122.6481 110.3939 126.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 15 15 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 10 10 10 13 13 13 9 9 9 19 19 19 20 20 20 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 10 10 21 21 22 1 1 1 1 1 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 15 15 15 18 18 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 11 29 30 4 12 10 13 14 10 13 14 15 16 17 15 16 17 12 19 20 12 19 20 12 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 18 21 22 18 21 22 18 21 22 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 4 1 4 1 179.4528 59.9036 -59.6963 -3.2972 175.1956 113.1329 -9.3408 -130.0416 -65.1505 172.3758 51.675 49.4268 -66.758 171.8033 -132.3882 111.427 -10.0117 -66.0212 172.4472 56.8975 53.0383 -68.4932 175.957 179.5822 58.0507 -57.4991 -63.818 56.4002 176.4336 179.0754 -60.7064 59.327 53.5055 173.7237 -66.2429 62.358 -178.6692 -58.7273 176.0078 -65.0193 54.9226 -56.3 62.6728 -177.3853 -86.4042 38.2953 155.2878 34.1621 158.8616 -84.1459 151.746 -83.5545 33.438 64.9876 -175.8955 -54.4673 178.6836 -62.1995 59.2287 -54.9711 64.1458 -174.426 178.6418 -62.5722 58.222 64.4422 -176.7718 -55.9776 -62.1311 56.6549 177.4491 -61.2306 179.1324 59.7374 57.0966 -62.5404 178.0647 -178.3415 62.0216 -57.3734 162.0651 -19.5227 35.3359 -146.2518 -77.9375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:13,14,16,17,12,10,15,18,9,11,7,8,4,2,3,5,6,1/E:(1,2)(3,4)(14,15)(16,17)/CRV:8.3,13.1,14.1,15.1,16.1,17.1/rA:36OO1O1O1O1O1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s5s6;s7;s9;s8;s10;s9;s9;s1s11;s11;s11;s1s4s12;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.642005 0.000000 6.245961 2.158629 0.000000 2.262078 4.692453 5.784337 0.000000 3.291630 7.653515 8.847586 3.890015 0.000000 3.656719 7.763509 9.084366 5.169014 2.160890 0.000000 5.112971 1.222784 1.216326 4.691293 7.840655 8.143081 0.000000 2.941626 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6.888956 7.167088 8.801711 7.158419 8.053929 10.859692 10.354106 10.959295 3.796368 3.769520 1.785880 0.000000 4.108511 8.713758 9.872967 5.157852 2.672481 3.798133 8.958591 2.711667 8.360897 7.660416 2.201450 6.409903 7.661132 9.681708 2.742489 1.102974 3.522645 5.102751 7.558072 8.481316 6.576661 6.503373 8.463370 6.846749 7.389809 10.328787 9.553301 10.301702 3.096295 2.532638 1.796211 1.792970 0.000000 2.542728 5.157525 6.713423 4.707857 3.967154 2.753468 5.809872 2.798222 5.916536 5.661600 2.189110 4.310464 5.347144 7.451451 2.811862 3.524207 1.100589 3.793071 6.183454 6.381493 3.721166 4.701931 5.950585 4.271384 5.736257 7.881776 7.810384 8.006861 3.205954 3.803133 3.836703 3.808223 4.367391 0.000000 3.286251 6.017191 7.800166 4.933573 4.565617 3.824712 6.718133 3.498781 6.562867 6.497688 2.158646 5.327338 5.609546 8.010690 2.815755 2.810965 1.104974 4.410801 6.816668 7.394823 4.926648 5.894883 6.079619 4.556225 5.788530 8.338711 8.212579 8.747956 2.657137 3.838822 2.622478 3.150363 3.824110 1.791960 0.000000 3.894254 6.869465 8.495010 5.980618 4.026587 2.598938 7.580388 2.781841 7.638802 7.358339 2.186121 5.976455 6.939474 9.159015 3.517093 2.808914 1.101337 5.248101 7.780222 8.101066 5.475609 6.270949 7.487759 5.857378 7.215060 9.568022 9.449301 9.755829 3.855942 4.356754 3.173208 2.591768 3.813574 1.786914 1.791927 0.000000 0.8263352 0.1697034 0.1635699 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9043 LenP2D= 28910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.19D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -950.728810671905 -950.954590570371 -0.225779898466 -951.223588006614 -0.268997436243 -947.721089066004 3.502498940610 -950.836577349754 -3.115488283750 -951.344087061257 -0.507509711503 -951.360482567904 -0.016395506648 -951.376505883670 -0.016023315766 -951.380477220768 -0.003971337098 -951.380564917370 -0.000087696602 -951.380578835597 -0.000013918227 -951.380583489905 -0.000004654308 -951.380550534888 0.000032955018 -951.380550850445 -0.000000315557 -951.380550702728 0.000000147716 -951.380550939521 -0.000000236792 -951.380551020347 -0.000000080826 -951.380551026256 -0.000000005909 -951.380551026476 -0.000000000220 -951.380551026497 -0.000000000020 -951.380551026487 0.000000000010 -951.380551026 21 9.485325854340e+02 -5.093897888745e+03 1.760740380947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.99449371e-01 -9.67077500e-01 6.19797126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003268026 0.013854397 0.002702147 -0.058675067 0.019155490 0.068390330 0.080528780 0.044699425 -0.018160548 0.017810373 -0.060845614 -0.024467277 0.026080348 -0.066729150 -0.060372608 -0.029074089 0.087050168 -0.019342049 -0.016333793 -0.052318107 -0.041412774 0.005706476 -0.017922799 0.065619408 0.005480024 -0.008621395 -0.008750776 0.000979290 0.004160301 -0.011219603 0.002142967 -0.006370140 0.016502433 0.003188994 0.013224102 0.002609966 -0.009465378 -0.011967281 0.005007351 0.009643192 0.001404840 -0.003643890 -0.005002098 -0.004438912 -0.002922804 -0.010361895 -0.007533487 -0.001444332 0.000927418 0.014317073 0.002084313 -0.014337840 0.052255279 0.019232039 0.001742069 0.001760040 0.006287071 0.001981592 -0.001638059 0.003315565 -0.002105946 -0.004896841 -0.008418626 -0.000246438 -0.006641716 0.001304184 0.006343258 0.000583909 0.001533075 -0.000870002 0.002571597 0.000334649 0.002165063 0.001822162 -0.001784124 0.000878974 -0.001092880 0.003611004 -0.004881940 -0.003172254 -0.001300228 -0.001529890 0.002476788 -0.001588063 -0.006498413 -0.002434056 -0.000113031 -0.002859392 0.003562872 0.003620507 0.002623776 0.000153210 0.004408815 -0.001421848 0.003697574 -0.001116100 0.002233328 -0.001604163 -0.002513933 -0.000244536 -0.001383908 -0.000988438 -0.000917340 -0.005124800 0.004128288 -0.002361990 -0.002013665 -0.001131939 0.087050168 0.022473548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.413707647717 -951.413761045010 -0.000053397293 -951.413761005942 0.000000039068 -951.413761048682 -0.000000042740 -951.413761208918 -0.000000160237 -951.413761539187 -0.000000330268 -951.413761541215 -0.000000002029 -951.413761541474 -0.000000000258 -951.413761541470 0.000000000004 -951.413761541531 -0.000000000061 -951.413761542 10 9.472259441678e+02 -5.045892924222e+03 1.737646165305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 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 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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 O 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85926 0.95035 0.90177 1.00067 1.17963 1.23765 0.18494 0.38455 0.43861 1.13276 0.85882 0.99128 0.93309 1.03474 1.32216 0.93014 0.33753 0.42419 0.23612 1.13276 0.85883 0.99037 0.93412 0.99382 1.16104 1.13278 0.30676 0.34486 0.35765 1.13253 0.85914 0.97536 0.86428 1.27576 1.06144 1.04019 0.44276 0.21465 0.37942 1.13276 0.85882 0.99028 0.93564 1.05558 1.28646 0.94584 0.37023 0.41877 0.22177 1.13277 0.85881 0.99335 0.93092 1.03754 0.91990 1.32846 0.35909 0.20117 0.42241 1.15979 0.83047 0.90907 0.61984 0.93018 1.00593 0.93734 0.21059 0.18326 0.11646 1.15978 0.83049 0.90914 0.60763 0.94353 0.96260 0.97058 0.29683 0.08546 0.11228 1.17456 0.81386 0.75006 0.48076 0.90619 0.71649 0.87525 -0.01780 -0.00188 0.00693 1.17427 0.81421 0.72225 0.65080 0.85992 0.94771 0.86103 0.08407 0.19691 0.11036 1.17452 0.81381 0.74652 0.49997 0.88222 0.81714 0.81265 0.00654 0.00909 0.01132 1.17421 0.81414 0.72193 0.68027 0.85907 0.89116 0.94601 0.07398 0.15002 0.23771 1.17420 0.81429 0.72364 0.71480 0.92041 0.90914 0.89959 0.19877 0.19910 0.16831 1.17422 0.81429 0.72475 0.71372 0.85631 0.92683 0.93627 0.12485 0.19471 0.22917 1.17440 0.81410 0.74679 0.63376 0.76023 0.84370 0.98743 0.03211 0.08697 0.19954 1.17422 0.81429 0.72407 0.71341 0.87629 0.89830 0.94496 0.15435 0.17222 0.21212 1.17420 0.81431 0.72445 0.70766 0.94742 0.92160 0.85905 0.22931 0.17290 0.14598 1.17468 0.81391 0.81016 0.24067 0.82232 0.88395 0.71807 0.03705 0.04868 0.15848 0.50618 0.25041 0.51051 0.24098 0.50516 0.22764 0.50371 0.23249 0.50900 0.25768 0.51040 0.24813 0.50594 0.26404 0.50893 0.26101 0.50703 0.27302 0.50714 0.24354 0.50888 0.26240 0.50737 0.22464 0.50675 0.27269 0.50775 0.25031 0.50691 0.24420 0.50598 0.22996 0.50727 0.28938 0.50759 0.25028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.269835 -0.200835 -0.212975 -0.245526 -0.216144 -0.184405 0.097075 0.121668 0.295608 -0.421546 0.226226 -0.548499 -0.722249 -0.695118 -0.279041 -0.684232 -0.696888 0.292020 0.243408 0.248517 0.267202 0.263801 0.233315 0.241471 0.230023 0.230055 0.219943 0.249321 0.228721 0.267987 0.220562 0.241934 0.248891 0.264062 0.203352 0.242129 0.00000 -1.33622017e-01 -1.89663590e+00 6.53965308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3396 -4.8208 1.6622 5.1106 -105.8998 -119.1584 -110.4411 -0.4450 -15.8371 -6.7833 5.9333 -7.3253 1.3920 -0.4450 -15.8371 -6.7833 -15.7285 13.3220 -44.4293 -18.2751 -98.5794 26.8124 4.4691 1.7596 -12.3203 -16.6535 -6711.0884 -987.1031 -842.2038 -150.4003 -332.7686 -97.4112 -62.7870 -209.6163 -62.2383 -1421.6344 -1307.2064 -299.8807 -33.1306 -77.8415 -42.3895 0 -951.4137615 6.164E-9 1.341E-5 4.4112781,-5.4462179,1.0349398,-0.3308781,-11.774481,-5.0432316 C01 [X(C10H18N2O6)] -0.133622 -1.8966359 0.6539653 @ 0.000004317 -0.000002718 0.000013442 -0.000009739 0.000012310 -0.000020709 -0.000033629 -0.000010951 0.000000316 -0.000010684 0.000034507 0.000000547 0.000004120 0.000002823 0.000025359 -0.000003054 0.000007800 0.000002995 0.000037369 0.000032925 0.000023279 -0.000002353 -0.000015391 -0.000044826 -0.000007499 -0.000040011 0.000001402 0.000015286 -0.000001146 0.000005708 0.000004087 -0.000015462 0.000023820 -0.000008226 0.000027693 0.000014460 -0.000010112 0.000020891 -0.000024683 -0.000007429 -0.000004704 -0.000014511 0.000023698 0.000007933 -0.000016492 -0.000002657 0.000003628 -0.000000439 -0.000004098 0.000011653 -0.000009561 0.000000550 -0.000043248 0.000000953 -0.000006119 -0.000003162 -0.000006289 0.000006819 -0.000003984 0.000000426 -0.000004043 -0.000001890 -0.000003349 0.000007808 -0.000015217 -0.000011604 -0.000000934 0.000012138 0.000011389 0.000002735 -0.000004067 0.000003474 0.000011896 0.000000059 0.000009982 0.000000782 0.000000032 0.000004595 0.000002536 0.000002268 0.000008158 -0.000001632 0.000002907 0.000006750 -0.000007997 -0.000004790 0.000000756 0.000001034 -0.000011683 0.000004467 0.000000456 -0.000000993 -0.000000407 0.000001080 -0.000002049 0.000001335 0.000000409 -0.000003506 0.000001436 0.000001801 -0.000001678 -0.000002168 -0.000005407 0.000001893 -0.000003659 -0.000001171 0.000005192 -0.000006355 244.11679999999984 AuxInfo=1/0/N:13,14,16,17,12,10,15,18,9,11,7,8,4,2,3,5,6,1/E:(1,2)(3,4)(14,15)(16,17)/CRV:8.3,13.1,14.1,15.1,16.1,17.1/rA:36OO1O1O1O1O1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s5s6;s7;s9;s8;s10;s9;s9;s1s11;s11;s11;s1s4s12;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000254494 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.11679999999984 0 1 AuxInfo=1/0/N:13,14,16,17,12,10,15,18,9,11,7,8,4,2,3,5,6,1/E:(1,2)(3,4)(14,15)(16,17)/CRV:8.3,13.1,14.1,15.1,16.1,17.1/rA:36OO1O1O1O1O1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s5s6;s7;s9;s8;s10;s9;s9;s1s11;s11;s11;s1s4s12;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2037.inp" -scrdir="/scratch/" chk=000254494-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 000254494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000049 0.063884 0.028753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.231032e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.6070574042 216 504 216 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:13,14,16,17,12,10,15,18,9,11,7,8,4,2,3,5,6,1/E:(1,2)(3,4)(14,15)(16,17)/CRV:8.3,13.1,14.1,15.1,16.1,17.1/rA:36OO1O1O1O1O1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s5s6;s7;s9;s8;s10;s9;s9;s1s11;s11;s11;s1s4s12;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.825226 0.000000 5.768416 2.272771 0.000000 2.326326 5.192068 5.697757 0.000000 3.316111 7.925074 8.642034 4.822054 0.000000 3.602851 7.282638 8.293823 5.789039 2.274203 0.000000 4.913385 1.285630 1.286768 4.843089 8.005105 7.665410 0.000000 2.898454 7.235008 8.219171 4.860556 1.287142 1.280219 7.503859 0.000000 4.462728 2.471950 2.446394 3.704975 7.629603 7.716349 1.578709 7.294778 0.000000 3.758712 3.417696 2.956852 2.941774 6.602629 6.954771 2.494250 6.470458 1.558439 0.000000 2.438485 6.721520 8.011577 4.246015 2.442320 2.465356 7.096880 1.579141 6.757549 6.190162 0.000000 2.398296 3.552438 3.675726 2.482975 5.177423 5.414399 3.088742 4.974456 2.628165 1.543938 4.819717 0.000000 4.115677 2.722027 3.712098 3.355931 7.408846 7.473039 2.530911 6.959705 1.535272 2.593585 6.117891 3.113919 0.000000 5.897735 3.545447 2.855998 4.743669 8.992897 9.218473 2.502492 8.751784 1.544618 2.542184 8.206472 3.960607 2.551418 0.000000 1.485198 6.074869 7.173002 2.740273 2.827127 3.547033 6.236415 2.496072 5.627878 4.993127 1.537093 3.776329 5.005013 6.985915 0.000000 3.809231 8.115156 9.466642 5.168000 2.967370 3.395504 8.500719 2.491686 8.033437 7.488964 1.547613 6.201316 7.249098 9.419089 2.516535 0.000000 2.896494 6.075731 7.671341 4.911477 3.715035 2.729985 6.706473 2.538959 6.639066 6.360599 1.534230 5.023213 5.910074 8.144318 2.561782 2.564620 0.000000 1.398946 4.430129 5.016373 1.251369 4.326190 4.912952 4.194634 4.176181 3.413119 2.560244 3.738773 1.520596 3.250003 4.719799 2.446229 4.955827 4.209959 0.000000 3.996648 4.365494 3.922782 2.519729 6.676409 7.361201 3.451751 6.704341 2.158817 1.105657 6.361010 2.169778 2.876446 2.722706 5.001030 7.513815 6.736679 2.624938 0.000000 4.560545 3.758695 2.586820 3.901438 7.149851 7.456008 2.646935 7.077666 2.164860 1.104254 6.991947 2.178483 3.513824 2.725991 5.869064 8.341694 7.159063 3.452796 1.784971 0.000000 2.488406 2.840589 3.359347 3.281368 5.331801 5.092932 2.706147 4.880556 2.792607 2.221066 4.717382 1.105026 3.177992 4.261688 3.956357 6.198417 4.598198 2.152576 3.090523 2.715840 0.000000 2.765064 4.386934 4.134743 3.031997 4.863464 5.230299 3.846035 4.844931 3.524800 2.176872 5.034076 1.107968 4.195351 4.694562 4.095527 6.412633 5.407360 2.117917 2.664617 2.356825 1.760991 0.000000 5.058713 2.771344 3.973198 4.393062 8.365213 8.277835 2.805076 7.825863 2.186549 3.547270 6.889451 4.143409 1.102939 2.762106 5.876722 7.970851 6.506835 4.312295 3.854372 4.337851 4.052686 5.221719 0.000000 3.314838 2.558551 4.012744 3.140533 6.622816 6.510560 2.761907 6.051875 2.201492 2.884362 5.168852 2.820111 1.101546 3.519176 4.202974 6.343621 4.844909 2.770703 3.313495 3.852158 2.648510 3.923414 1.777963 0.000000 4.183145 3.812718 4.566499 2.855452 7.340070 7.713334 3.490193 7.030486 2.157578 2.819527 6.119121 3.399200 1.103408 2.829308 4.841285 7.096569 6.138369 3.169699 2.662174 3.821491 3.759023 4.420542 1.796284 1.790621 0.000000 6.586386 3.560377 3.165466 5.537855 9.790443 9.868128 2.760598 9.446397 2.198654 3.513406 8.791187 4.807446 2.790170 1.104005 7.634725 9.983009 8.576673 5.507358 3.756528 3.727446 4.935437 5.624265 2.543838 3.785761 3.187627 0.000000 6.020876 4.455413 3.890125 4.470858 9.019799 9.496318 3.473226 8.891685 2.169007 2.805159 8.289964 4.246158 2.805126 1.104006 6.949469 9.386517 8.390097 4.734771 2.527246 3.126481 4.766556 4.953647 3.107490 3.837111 2.633958 1.787965 0.000000 6.411780 3.941065 2.555242 5.350291 9.356712 9.576162 2.727419 9.176054 2.196243 2.755391 8.799466 4.226763 3.511066 1.101956 7.603531 10.077855 8.770695 5.225824 3.022911 2.477203 4.537023 4.747154 3.775418 4.367631 3.834092 1.792058 1.795520 0.000000 2.125162 6.036467 7.310231 2.693216 3.857599 4.475182 6.250842 3.477190 5.517080 5.130969 2.179224 4.145154 4.629765 6.800872 1.104777 2.773891 2.850772 2.725867 5.053411 6.121919 4.331915 4.689837 5.394383 3.864133 4.351598 7.346591 6.691351 7.548364 0.000000 2.119781 6.840912 7.680214 2.726577 2.483951 3.903304 6.832150 2.688364 6.078044 5.230588 2.193204 4.086079 5.588537 7.330767 1.102726 2.766908 3.518324 2.718782 5.057257 6.043563 4.500789 4.202690 6.535634 4.931910 5.272426 8.079388 7.172824 7.886471 1.801240 0.000000 4.138942 8.117365 9.613145 5.203985 3.973304 4.339617 8.552022 3.470344 8.006444 7.636043 2.179791 6.480383 7.042002 9.337769 2.785765 1.104041 2.826594 5.151155 7.609723 8.575682 6.482510 6.855049 7.664355 6.164282 6.825340 9.816012 9.257101 10.092246 2.586330 3.158886 0.000000 4.620944 8.742775 10.162955 6.195855 3.343220 3.297970 9.222203 2.738557 8.890370 8.364438 2.192176 7.007379 8.121343 10.321413 3.482795 1.103312 2.798929 5.870402 8.470581 9.175604 6.888956 7.167088 8.801711 7.158420 8.053929 10.859692 10.354106 10.959295 3.796368 3.769521 1.785880 0.000000 4.108510 8.713758 9.872967 5.157852 2.672481 3.798133 8.958590 2.711667 8.360897 7.660417 2.201450 6.409902 7.661132 9.681708 2.742489 1.102974 3.522645 5.102751 7.558072 8.481316 6.576661 6.503373 8.463370 6.846749 7.389809 10.328787 9.553301 10.301701 3.096294 2.532638 1.796211 1.792971 0.000000 2.542728 5.157525 6.713423 4.707858 3.967154 2.753468 5.809872 2.798222 5.916536 5.661600 2.189110 4.310464 5.347144 7.451452 2.811862 3.524207 1.100590 3.793071 6.183455 6.381493 3.721166 4.701932 5.950585 4.271385 5.736257 7.881776 7.810384 8.006861 3.205954 3.803133 3.836703 3.808223 4.367392 0.000000 3.286250 6.017191 7.800165 4.933573 4.565617 3.824713 6.718132 3.498781 6.562867 6.497688 2.158646 5.327337 5.609545 8.010690 2.815754 2.810966 1.104974 4.410801 6.816668 7.394823 4.926647 5.894883 6.079619 4.556225 5.788529 8.338711 8.212579 8.747955 2.657137 3.838822 2.622479 3.150364 3.824110 1.791960 0.000000 3.894253 6.869465 8.495009 5.980619 4.026588 2.598938 7.580387 2.781842 7.638803 7.358339 2.186121 5.976455 6.939474 9.159015 3.517093 2.808915 1.101337 5.248102 7.780223 8.101067 5.475609 6.270949 7.487760 5.857379 7.215060 9.568022 9.449301 9.755828 3.855943 4.356755 3.173208 2.591769 3.813575 1.786914 1.791927 0.000000 C10H18N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:13,14,16,17,12,10,15,18,9,11,7,8,4,2,3,5,6,1/E:(1,2)(3,4)(14,15)(16,17)/CRV:8.3,13.1,14.1,15.1,16.1,17.1/rA:36OO1O1O1O1O1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s5s6;s7;s9;s8;s10;s9;s9;s1s11;s11;s11;s1s4s12;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8263353 0.1697034 0.1635699 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= 10440 NPrTT= 53082 LenC2= 9043 LenP2D= 28910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.19D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -950.717727876549 -950.822251733745 -0.104523857196 -944.929668478972 5.892583254773 -950.925748003759 -5.996079524787 -951.091627068926 -0.165879065166 -951.198567763091 -0.106940694165 -951.108312020274 0.090255742817 -951.396432296333 -0.288120276059 -951.403940597959 -0.007508301626 -951.412543606520 -0.008603008561 -951.413398285753 -0.000854679232 -951.413604014574 -0.000205728822 -951.413610402969 -0.000006388394 -951.413679879925 -0.000069476956 -951.413676177656 0.000003702269 -951.413680273674 -0.000004096018 -951.413680382909 -0.000000109235 -951.413680500672 -0.000000117762 -951.413680512578 -0.000000011907 -951.413680514659 -0.000000002080 -951.413680514850 -0.000000000191 -951.413680514971 -0.000000000121 -951.413680514959 0.000000000012 -951.413680515 23 9.472264124133e+02 -5.045893486460e+03 1.737646336128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754451. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.72D+02 1.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 5.35D+02 8.23D+00. 108 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 6.47D-01 9.00D-02. 108 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.56D-04 1.48D-03. 68 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.92D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 2.26D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 6.05D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.897 -3.247 139.428 -10.280 1.079 130.237 228.823 -12.145 318.449 -41.192 22.351 262.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2294.700S 2018-02-14T07:22:35.000+01:00 -18.82841 -18.81299 -18.81033 -18.80834 -18.80660 -18.78197 -14.21040 -14.20441 -10.04959 -9.99524 -9.98487 -9.98312 -9.93506 -9.92715 -9.92420 -9.91052 -9.91013 -9.90569 -1.11917 -1.11354 -1.03078 -0.96634 -0.96016 -0.95336 -0.79846 -0.79187 -0.72759 -0.67272 -0.65526 -0.64610 -0.64172 -0.63636 -0.61107 -0.53697 -0.51459 -0.50695 -0.48965 -0.48168 -0.47651 -0.47234 -0.45548 -0.45396 -0.44803 -0.44599 -0.43009 -0.42073 -0.41075 -0.40784 -0.38944 -0.38119 -0.38026 -0.36956 -0.36894 -0.36547 -0.35534 -0.35442 -0.34444 -0.34014 -0.33555 -0.32536 -0.31958 -0.31286 -0.28098 -0.27863 -0.27523 -0.25837 -0.25369 -0.24941 -0.24743 -0.24289 -0.13202 -0.12929 -0.06623 0.01703 0.03286 0.03376 0.05647 0.06704 0.08091 0.09290 0.09476 0.09980 0.10372 0.10897 0.11359 0.11981 0.13035 0.13360 0.13418 0.14286 0.14731 0.15195 0.15377 0.15503 0.16230 0.17079 0.17855 0.18056 0.18214 0.18817 0.19289 0.19415 0.20495 0.21145 0.21529 0.22213 0.22550 0.23241 0.23733 0.24626 0.25277 0.26459 0.28703 0.29095 0.29954 0.31359 0.31834 0.32514 0.33069 0.33831 0.34379 0.35022 0.35775 0.36330 0.36968 0.37651 0.39102 0.41573 0.42906 0.44481 0.45208 0.46740 0.48329 0.48678 0.50070 0.51322 0.52712 0.53690 0.53847 0.54932 0.56465 0.58070 0.59844 0.60786 0.61705 0.63129 0.65055 0.66297 0.69961 0.70306 0.70515 0.71203 0.71942 0.72993 0.75498 0.77801 0.80719 0.82166 0.83043 0.84039 0.85280 0.87166 0.87768 0.89607 0.92242 0.93472 0.95132 0.96012 0.98305 0.99808 1.01388 1.03046 1.05238 1.06233 1.07840 1.11080 1.11627 1.12279 1.13075 1.13663 1.15187 1.17535 1.18825 1.19803 1.22198 1.23078 1.25434 1.26549 1.31826 1.35145 1.35690 1.42479 1.59461 1.60894 1.67566 1.71275 1.71733 1.75534 22.38369 22.45162 22.46992 22.56830 22.59561 22.60543 22.62029 22.62594 22.63402 22.64916 31.25947 31.26846 41.44625 41.44938 41.49919 41.53183 41.53614 41.54209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.269809 -0.200838 -0.212987 -0.245486 -0.216154 -0.184425 0.097041 0.121693 0.295746 -0.421512 0.226056 -0.548418 -0.722130 -0.695028 -0.278719 -0.684333 -0.696518 0.291785 0.243366 0.248474 0.267166 0.263780 0.233281 0.241425 0.229988 0.230042 0.219913 0.249276 0.228687 0.267960 0.220575 0.241932 0.248895 0.263983 0.203265 0.242026 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 O O O O O O N N C C C C C C C C C C -0.269809 -0.200838 -0.212987 -0.245486 -0.216154 -0.184425 0.097041 0.121693 0.295746 0.070327 0.226056 -0.017471 -0.017436 0.004203 0.217928 0.027069 0.012757 0.291785 0.00000 -1.58725544e-01 -1.43912631e+00 1.39511031e+00 1.58897381e+02 -3.24720777e+00 1.39428311e+02 -1.02802557e+01 1.07895287e+00 1.30237279e+02 -22.9576 -6.9212 0.0003 0.0006 0.0008 2.8829 7.7610 22.4531 26.7738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.8620 22.1435 26.7702 30.6273 36.6630 46.7797 83.5681 95.2881 144.9592 161.0380 186.8735 188.8379 212.9937 223.7157 230.7799 238.8110 245.4630 276.2387 288.5257 297.6386 308.0599 347.3636 357.0957 361.5102 385.0949 436.6727 481.8615 501.1967 507.6856 517.1260 533.9508 556.7688 644.2587 675.0067 681.9977 746.2703 760.5238 773.2036 809.8568 858.5085 899.3695 907.7241 937.8807 942.7062 944.0116 961.0755 978.8192 992.8432 1016.7692 1019.1127 1076.1375 1117.9148 1137.0819 1146.5795 1182.8274 1188.3793 1206.3716 1217.3490 1222.2942 1231.1366 1238.8030 1285.9807 1290.8760 1342.0044 1347.7402 1364.3455 1376.9603 1380.5930 1396.5295 1403.4346 1407.8927 1413.5688 1440.1422 1445.5955 1450.5849 1459.9641 1460.8049 1466.1554 1468.4994 1471.5021 1475.6944 1487.6088 1490.6856 1644.6299 2998.0502 2998.1144 2999.0907 3005.7769 3007.5523 3014.6247 3023.7306 3058.5833 3078.5636 3095.6744 3095.9993 3098.6299 3105.4081 3105.6006 3108.4341 3110.0087 3113.0375 3130.1187 4.6376 5.4609 9.8315 8.7616 6.0540 11.9770 5.7275 4.2967 4.4349 3.0796 1.2310 1.0371 1.8816 1.7307 2.8303 1.3820 1.5474 3.5933 3.1575 3.1161 2.5940 3.0613 2.7290 2.8468 2.6735 3.2429 5.0128 4.4849 3.2717 3.4726 3.6691 3.1829 4.6288 6.6689 6.1062 4.8902 11.1176 4.5410 3.3665 3.2210 2.3236 2.4989 1.6911 1.4539 1.8796 1.8627 1.9068 1.8260 1.4243 1.3859 2.8924 2.1316 2.3374 1.7310 2.0938 2.4522 1.5570 5.8668 9.6369 2.1028 1.5430 2.7005 1.7923 1.3735 1.4328 1.6290 1.5753 1.2710 2.3049 1.4778 1.3976 3.1344 1.0999 1.0777 1.0739 1.0737 1.0637 1.0959 1.0697 1.0538 1.0615 1.0538 1.0529 9.3402 1.0354 1.0352 1.0633 1.0363 1.0381 1.0611 1.0577 1.0963 1.1022 1.1003 1.1058 1.1001 1.1000 1.0986 1.1014 1.1001 1.1002 1.1008 0.0009 0.0016 0.0042 0.0048 0.0048 0.0154 0.0236 0.0230 0.0549 0.0471 0.0253 0.0218 0.0503 0.0510 0.0888 0.0464 0.0549 0.1616 0.1549 0.1626 0.1450 0.2176 0.2050 0.2192 0.2336 0.3643 0.6858 0.6638 0.4968 0.5471 0.6163 0.5813 1.1320 1.7903 1.6734 1.6046 3.7887 1.5995 1.3009 1.3987 1.1073 1.2131 0.8764 0.7613 0.9869 1.0137 1.0763 1.0605 0.8676 0.8481 1.9736 1.5695 1.7806 1.3407 1.7259 2.0404 1.3350 5.1225 8.4828 1.8779 1.3951 2.6313 1.7597 1.4574 1.5334 1.7866 1.7598 1.4274 2.6485 1.7150 1.6322 3.6901 1.3441 1.3269 1.3313 1.3483 1.3374 1.3880 1.3591 1.3444 1.3619 1.3740 1.3786 14.8848 5.4832 5.4826 5.6348 5.5162 5.5322 5.6817 5.6974 6.0423 6.1547 6.2127 6.2451 6.2233 6.2498 6.2426 6.2703 6.2691 6.2820 6.3542 0.9587 2.1767 0.2390 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