Gaussian 09 GINC-KIMIK2024 CBGUSER 000290474 EM64L-G09RevD.01 12-Apr-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 190.13719999999995 0 1 AuxInfo=1/0/N:6,7,8,14,12,15,13,10,11,9,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.2,15.1/rA:32O1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s1s2s3;s3;s10;s11;s4s11;s12;s4s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12765.inp" -scrdir="/scratch/" chk=000290474.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 000290474 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 15 9 5 9 25 9 10 28 13 15 6 7 8 16 17 18 19 20 21 22 23 24 11 26 27 12 13 14 29 30 15 31 32 1.2253 1.5107 1.4022 1.017 1.4333 1.4871 1.0207 1.3583 1.3579 1.5396 1.5357 1.5342 1.0947 1.0969 1.0959 1.1026 1.0936 1.0938 1.0946 1.0935 1.1027 1.5065 1.1142 1.1208 1.4035 1.4072 1.3952 1.0972 1.0958 1.4058 1.0874 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 9 10 13 2 2 2 6 6 7 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 2 3 3 3 11 11 26 10 10 12 11 11 14 4 4 11 12 12 15 4 4 14 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 25 25 10 28 28 15 6 7 8 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 11 26 27 26 27 27 12 13 13 14 29 29 11 30 30 15 31 31 14 32 32 121.4704 116.1093 119.4688 116.3541 117.5974 113.27 118.088 106.6773 109.6656 108.56 110.4664 110.5698 110.7934 112.4873 110.3207 111.9898 106.7873 108.1356 106.8246 110.6712 112.3551 111.4786 107.1868 107.1012 107.7978 111.9547 111.4563 110.75 108.0235 107.05 107.384 123.9527 121.433 114.5934 112.7005 107.2258 108.6524 111.6048 109.9909 106.4124 120.3606 121.2425 118.3969 119.3419 119.6327 121.0242 122.7513 115.7571 121.4913 118.7413 120.7418 120.5169 122.6805 115.9793 121.3402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 25 25 25 5 5 25 25 10 10 28 28 9 9 9 28 28 28 15 15 13 13 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 3 3 26 26 27 27 10 10 13 13 10 10 12 12 11 11 29 29 12 12 31 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 7 8 6 7 8 1 3 1 3 1 2 1 2 11 26 27 11 26 27 11 30 14 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 14 29 14 29 4 30 4 30 15 31 15 31 4 32 4 32 -178.3538 -58.7049 62.4707 -17.9093 101.7396 -137.0848 -7.4106 170.9427 -167.2149 11.1384 -11.0167 170.5843 -150.1691 31.4318 -82.24 154.5601 39.9227 58.6389 -64.561 -179.1984 0.0669 -179.7634 -0.0729 179.9124 63.3374 -177.5433 -58.7002 -55.7921 63.3272 -177.8298 -178.8017 -59.6824 59.1606 61.3255 -58.453 -179.583 178.6267 58.8482 -62.2818 -58.494 -178.2725 60.5975 57.1799 178.3028 -62.2122 -59.5215 61.6013 -178.9136 177.659 -61.2181 58.2669 77.1825 -102.7762 -162.0919 17.9493 -44.2228 135.8185 179.9944 -0.3895 -0.0457 179.5704 179.9511 -0.2281 -0.0085 179.8123 0.0403 -179.8956 -179.5703 0.4938 0.0201 -179.9644 179.9561 -0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7060 LenP2D= 23239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.69D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00242 0.00275 0.00302 0.00382 0.00553 0.00692 0.01014 0.01183 0.01464 0.01890 0.02032 0.02057 0.02086 0.02089 0.02103 0.02202 0.03381 0.04465 0.04946 0.05378 0.05506 0.05580 0.05585 0.05608 0.05639 0.05695 0.05810 0.05970 0.06427 0.10122 0.13014 0.15114 0.15356 0.15712 0.15778 0.15821 0.15916 0.15986 0.15997 0.16000 0.16000 0.16000 0.16005 0.16006 0.16015 0.16021 0.16160 0.16628 0.21820 0.22016 0.22102 0.23012 0.23389 0.23725 0.24930 0.25405 0.26829 0.28403 0.28874 0.28956 0.31307 0.31944 0.32201 0.32578 0.33391 0.33509 0.33966 0.34044 0.34135 0.34148 0.34187 0.34280 0.34319 0.34392 0.34406 0.34980 0.35384 0.36266 0.38661 0.41079 0.43395 0.44180 0.44530 0.44826 0.45428 0.47447 0.52180 0.52420 0.79566 RFO step: Lambda=-4.66249879D-08. 1 2 3 0.00233350 0.00000184 0.00000000 0.00000098 0.00000020 0.00000020 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 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 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 2.40984 2.82878 2.62705 1.93075 2.65475 2.78050 1.92957 2.58452 2.57972 2.92625 2.93292 2.93025 2.09236 2.08477 2.09077 2.08292 2.08933 2.08917 2.08866 2.08896 2.08241 2.88139 2.09087 2.08828 2.68258 2.67655 2.66560 2.07121 2.07559 2.67620 2.06886 2.07153 2.17276 2.03120 2.07147 2.10558 2.09871 2.05894 2.04276 1.85249 1.92269 1.91989 1.92251 1.91798 1.92699 1.94210 1.91713 1.94005 1.87906 1.89974 1.88379 1.91833 1.93204 1.92301 1.89754 1.90012 1.89217 1.92984 1.91866 1.92286 1.89382 1.89969 1.89836 2.16428 2.12162 1.99728 1.98504 1.90810 1.84525 1.91885 1.91625 1.88685 2.11204 2.11838 2.05275 2.07880 2.08565 2.11868 2.16755 2.01580 2.09984 2.07446 2.11370 2.09501 2.15003 2.02215 2.11101 3.12227 -1.07996 1.04822 -0.15491 1.92604 -2.22897 0.00864 -3.13538 -2.99446 0.14471 0.00750 -3.13173 -2.91644 0.22751 -1.73073 2.40046 0.37303 1.19805 -0.95394 -2.98137 0.00352 -3.13611 0.00076 3.14151 1.05670 3.13576 -1.06378 -1.02438 1.05469 3.13834 3.13201 -1.07211 1.01153 1.05236 -1.04410 -3.13689 3.09013 0.99367 -1.09913 -1.07161 3.11512 1.02233 1.02359 3.11423 -1.07709 -1.00984 1.08081 -3.11051 -3.13398 -1.04333 1.04854 1.06445 -2.08250 -3.07261 0.06362 -0.99890 2.13733 3.13849 0.00737 0.00207 -3.12906 -3.14136 -0.00181 -0.00495 3.13460 0.00178 -3.13448 3.13270 -0.00356 -0.00337 3.13911 3.13295 -0.00776 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00012 -0.00005 -0.00011 0.00001 0.00001 0.00005 -0.00004 -0.00006 0.00003 0.00000 0.00001 0.00009 -0.00010 -0.00010 -0.00011 -0.00005 -0.00009 -0.00015 -0.00009 -0.00013 -0.00004 0.00001 0.00005 0.00008 -0.00018 0.00000 -0.00007 -0.00002 -0.00002 -0.00012 -0.00005 0.00000 0.00007 -0.00002 -0.00006 -0.00005 -0.00009 0.00014 0.00002 0.00001 0.00013 0.00002 -0.00012 0.00000 -0.00004 0.00000 -0.00006 0.00006 -0.00003 -0.00003 0.00005 -0.00004 0.00005 -0.00009 0.00003 0.00007 -0.00002 0.00006 0.00000 -0.00013 -0.00001 0.00003 0.00005 0.00005 -0.00003 -0.00002 -0.00008 -0.00002 -0.00017 0.00013 0.00009 0.00005 0.00004 -0.00005 0.00001 0.00002 0.00005 -0.00006 -0.00004 0.00001 0.00002 0.00004 0.00001 -0.00005 -0.00005 -0.00001 0.00007 0.00032 0.00025 0.00030 0.00024 0.00017 0.00022 0.00019 0.00009 0.00026 0.00016 0.00025 0.00035 0.00020 0.00030 -0.00146 -0.00156 -0.00151 -0.00144 -0.00154 -0.00149 0.00008 -0.00009 0.00013 -0.00002 0.00061 0.00053 0.00059 0.00051 0.00044 0.00050 0.00064 0.00056 0.00062 0.00006 0.00002 0.00007 0.00008 0.00004 0.00008 -0.00003 -0.00007 -0.00002 0.00031 0.00034 0.00032 0.00029 0.00031 0.00029 0.00047 0.00049 0.00047 0.00068 0.00065 0.00070 0.00066 0.00090 0.00086 0.00012 -0.00015 0.00016 -0.00012 -0.00018 -0.00001 -0.00022 -0.00005 0.00002 -0.00007 0.00030 0.00021 -0.00017 -0.00002 -0.00008 0.00007 -0.00005 0.00004 0.00003 -0.00003 0.00013 0.00003 0.00002 -0.00003 0.00004 -0.00004 0.00002 0.00000 0.00004 0.00006 0.00006 0.00002 0.00002 0.00006 0.00004 0.00005 0.00004 -0.00011 -0.00001 -0.00001 0.00000 0.00007 0.00008 0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00005 0.00010 0.00007 -0.00008 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00007 0.00002 -0.00008 0.00006 -0.00004 0.00003 -0.00008 -0.00001 0.00003 0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00006 -0.00015 0.00008 0.00007 -0.00019 0.00032 -0.00013 -0.00001 0.00006 -0.00005 -0.00004 0.00006 -0.00002 0.00005 0.00010 -0.00016 -0.00002 0.00004 -0.00002 -0.00005 0.00001 0.00004 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 -0.00005 0.00053 0.00053 0.00050 0.00025 0.00031 -0.00031 -0.00025 0.00005 0.00000 -0.00043 -0.00048 -0.00189 -0.00199 -0.00202 -0.00140 -0.00150 -0.00153 0.00016 -0.00019 -0.00004 -0.00041 -0.00051 -0.00045 -0.00054 -0.00051 -0.00046 -0.00055 -0.00051 -0.00045 -0.00054 0.00037 0.00044 0.00041 0.00037 0.00044 0.00041 0.00039 0.00047 0.00043 0.00042 0.00049 0.00044 0.00041 0.00048 0.00043 0.00041 0.00047 0.00042 -0.00010 0.00007 0.00018 0.00035 0.00015 0.00032 -0.00001 0.00032 -0.00017 0.00016 -0.00022 0.00015 -0.00006 0.00031 0.00028 0.00039 -0.00005 0.00006 -0.00018 0.00021 -0.00029 0.00009 0.00007 -0.00001 -0.00008 -0.00002 0.00014 0.00008 -0.00002 -0.00009 0.00007 -0.00004 0.00004 0.00009 -0.00007 -0.00004 -0.00005 -0.00003 -0.00007 -0.00008 -0.00005 -0.00009 0.00000 -0.00010 0.00004 0.00007 -0.00018 0.00007 0.00001 0.00001 -0.00002 -0.00010 -0.00003 -0.00001 0.00004 0.00002 -0.00001 0.00005 -0.00002 0.00006 0.00007 0.00001 0.00014 0.00001 -0.00012 0.00003 -0.00006 -0.00002 -0.00008 0.00010 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00006 -0.00005 0.00006 0.00002 0.00008 0.00005 -0.00015 0.00001 0.00002 -0.00001 -0.00010 0.00004 0.00006 -0.00027 0.00030 -0.00031 0.00013 0.00015 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00015 -0.00022 -0.00006 0.00006 0.00000 -0.00001 0.00002 -0.00001 -0.00006 -0.00005 0.00011 0.00030 0.00023 0.00025 0.00077 0.00070 0.00073 0.00044 0.00039 -0.00004 -0.00009 0.00030 0.00035 -0.00023 -0.00018 -0.00335 -0.00355 -0.00353 -0.00284 -0.00304 -0.00302 0.00024 -0.00028 0.00009 -0.00043 0.00010 0.00008 0.00005 0.00000 -0.00002 -0.00005 0.00013 0.00012 0.00009 0.00043 0.00046 0.00047 0.00045 0.00048 0.00049 0.00036 0.00040 0.00041 0.00073 0.00083 0.00076 0.00070 0.00079 0.00072 0.00087 0.00096 0.00089 0.00059 0.00071 0.00088 0.00101 0.00105 0.00117 0.00012 0.00016 -0.00001 0.00004 -0.00040 0.00014 -0.00027 0.00026 0.00030 0.00032 0.00025 0.00028 -0.00035 0.00019 -0.00038 0.00016 2.40990 2.82876 2.62697 1.93073 2.65489 2.78057 1.92955 2.58443 2.57979 2.92621 2.93295 2.93034 2.09229 2.08473 2.09072 2.08290 2.08926 2.08909 2.08861 2.08888 2.08241 2.88129 2.09091 2.08835 2.68240 2.67662 2.66560 2.07122 2.07556 2.67610 2.06884 2.07152 2.17281 2.03123 2.07146 2.10563 2.09869 2.05901 2.04283 1.85249 1.92283 1.91990 1.92239 1.91801 1.92693 1.94208 1.91705 1.94015 1.87910 1.89973 1.88375 1.91835 1.93206 1.92295 1.89749 1.90018 1.89218 1.92992 1.91871 1.92271 1.89383 1.89972 1.89835 2.16418 2.12166 1.99734 1.98477 1.90840 1.84494 1.91897 1.91640 1.88685 2.11205 2.11839 2.05274 2.07888 2.08580 2.11846 2.16749 2.01586 2.09984 2.07445 2.11372 2.09500 2.14997 2.02210 2.11112 3.12257 -1.07973 1.04847 -0.15414 1.92674 -2.22824 0.00908 -3.13498 -2.99450 0.14461 0.00780 -3.13139 -2.91667 0.22733 -1.73408 2.39691 0.36950 1.19521 -0.95699 -2.98440 0.00376 -3.13639 0.00085 3.14109 1.05680 3.13585 -1.06372 -1.02438 1.05467 3.13829 3.13214 -1.07200 1.01162 1.05279 -1.04364 -3.13642 3.09057 0.99415 -1.09863 -1.07124 3.11552 1.02274 1.02432 3.11506 -1.07633 -1.00914 1.08160 -3.10979 -3.13310 -1.04236 1.04943 1.06504 -2.08179 -3.07173 0.06463 -0.99786 2.13850 3.13861 0.00753 0.00206 -3.12902 3.14143 -0.00167 -0.00522 3.13486 0.00208 -3.13415 3.13295 -0.00328 -0.00372 3.13930 3.13258 -0.00760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.007493 0.002334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.858721e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 15 9 5 9 25 9 10 28 13 15 6 7 8 16 17 18 19 20 21 22 23 24 11 26 27 12 13 14 29 30 15 31 32 1.2752 1.4969 1.3902 1.0217 1.4048 1.4714 1.0211 1.3677 1.3651 1.5485 1.552 1.5506 1.1072 1.1032 1.1064 1.1022 1.1056 1.1055 1.1053 1.1054 1.102 1.5248 1.1064 1.1051 1.4196 1.4164 1.4106 1.096 1.0984 1.4162 1.0948 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 9 10 13 2 2 2 6 6 7 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 2 3 3 3 11 11 26 10 10 12 11 11 14 4 4 11 12 12 15 4 4 14 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 25 25 10 28 28 15 6 7 8 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 11 26 27 26 27 27 12 13 13 14 29 29 11 30 30 15 31 31 14 32 32 124.4902 116.3794 118.6867 120.6406 120.2469 117.9688 117.0417 106.1396 110.1622 110.0014 110.1519 109.8922 110.4081 111.2743 109.8437 111.1566 107.6624 108.8472 107.9331 109.9122 110.698 110.1803 108.7211 108.8689 108.4132 110.5718 109.9313 110.172 108.5078 108.8445 108.7678 124.004 121.5599 114.4359 113.7346 109.3259 105.7249 109.9419 109.7929 108.1086 121.0112 121.374 117.6141 119.1067 119.4992 121.3913 124.1914 115.4968 120.3117 118.8577 121.1062 120.0354 123.1878 115.8605 120.9517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 25 25 25 5 5 25 25 10 10 28 28 9 9 9 28 28 28 15 15 13 13 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 3 3 26 26 27 27 10 10 13 13 10 10 12 12 11 11 29 29 12 12 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 7 8 6 7 8 1 3 1 3 1 2 1 2 11 26 27 11 26 27 11 30 14 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 14 29 14 29 4 30 4 30 15 31 15 31 4 32 4 178.8931 -61.8771 60.0585 -8.8759 110.3539 -127.7105 0.4951 -179.6438 -171.57 8.2911 0.4298 -179.4351 -167.0997 13.0355 -99.1634 137.5363 21.3732 68.6434 -54.6569 -170.82 0.2019 -179.686 0.0436 179.9955 60.5442 179.6659 -60.9499 -58.6924 60.4293 179.8135 179.4507 -61.4276 57.9566 60.2958 -59.8225 -179.7307 177.0511 56.9328 -62.9754 -61.3985 178.4832 58.575 58.6471 178.4324 -61.7124 -57.8595 61.9257 -178.2191 -179.5636 -59.7783 60.0769 60.9887 -119.3184 -176.0477 3.6452 -57.233 122.4599 179.8225 0.4222 0.1184 -179.2819 180.0135 -0.1038 -0.2836 179.5992 0.1022 -179.5922 179.4907 -0.2038 -0.1929 179.8576 179.5049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:6,7,8,14,12,15,13,10,11,9,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.2,15.1/rA:32O1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s1s2s3;s3;s10;s11;s4s11;s12;s4s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320941 0.000000 2.321095 2.386140 0.000000 5.639013 6.355351 4.641042 0.000000 2.891897 1.510734 3.800736 7.583251 0.000000 4.368181 2.446962 4.803218 8.530702 1.539585 0.000000 3.062706 2.490434 4.303480 8.429714 1.535712 2.526296 0.000000 2.996405 2.472173 4.416647 7.382993 1.534219 2.526650 2.526872 0.000000 1.225273 1.402245 1.433333 5.434524 2.541748 3.786682 3.056184 3.065420 0.000000 2.756830 3.730998 1.487096 3.801752 5.021440 6.177746 5.371661 5.379533 2.481597 0.000000 3.358819 4.384924 2.492033 2.427627 5.614232 6.751531 6.223314 5.613000 3.227214 1.506524 0.000000 3.133309 4.482367 3.224056 2.811037 5.430299 6.663566 6.084138 5.056369 3.371015 2.525243 1.403503 0.000000 4.726430 5.432903 3.457946 1.358298 6.755309 7.740159 7.478566 6.778104 4.429602 2.539490 1.407218 2.414258 0.000000 4.395645 5.574000 4.481051 2.425191 6.438844 7.576196 7.233314 5.841218 4.621319 3.800737 2.415668 1.395192 2.756501 0.000000 5.485285 6.397878 5.033164 1.357857 7.430507 8.443806 8.308171 6.961135 5.492758 4.265256 2.758949 2.410225 2.329273 1.405821 0.000000 4.800413 2.743102 4.891523 8.923185 2.204076 1.094704 2.771853 3.496871 4.077209 6.331849 7.085796 7.195644 8.023283 8.200031 8.988381 0.000000 5.057859 3.415950 5.796593 9.447387 2.178652 1.096925 2.799776 2.771121 4.668173 7.119672 7.664354 7.447927 8.703403 8.312839 9.259161 1.759334 0.000000 4.753663 2.698158 4.922167 8.206844 2.198855 1.095931 3.494224 2.791854 4.052802 6.300142 6.682179 6.585483 7.532464 7.352953 8.112501 1.773784 1.760744 0.000000 2.403573 2.756965 4.039750 8.007704 2.183953 3.491084 1.102614 2.770163 2.781324 4.852378 5.714769 5.514076 7.047791 6.708735 7.846643 3.790224 3.811271 4.350416 0.000000 3.589299 2.755549 4.347738 8.782612 2.198146 2.791791 1.093578 3.494499 3.355627 5.485085 6.530306 6.612158 7.722007 7.840831 8.819381 2.589814 3.170237 3.799334 1.767560 0.000000 3.945536 3.454289 5.375295 9.364192 2.187468 2.806104 1.093830 2.795441 4.079569 6.407359 7.193223 6.926700 8.470699 8.005390 9.145721 3.132651 2.635081 3.823634 1.766787 1.767379 0.000000 3.482023 2.717168 4.527033 6.958313 2.192650 2.792150 3.492539 1.094601 3.358912 5.486136 5.481627 4.884767 6.499229 5.474646 6.493266 3.812452 3.130744 2.610447 3.773681 4.356252 3.815009 0.000000 3.897427 3.439915 5.470946 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2.188378 3.500346 1.102235 2.799249 2.861292 4.996199 6.045475 5.970547 7.403834 7.267728 8.392048 3.792736 3.802964 4.360966 0.000000 3.671251 2.762006 4.493494 9.212522 2.200957 2.770244 1.105628 3.514934 3.442010 5.599434 6.809699 6.971992 8.052068 8.301025 9.296017 2.562066 3.106935 3.797008 1.794331 0.000000 4.038258 3.459338 5.468009 9.892379 2.194282 2.811544 1.105541 2.781654 4.156311 6.534955 7.519021 7.344819 8.868705 8.562092 9.733123 3.172342 2.599054 3.823427 1.795917 1.793548 0.000000 3.616998 2.746297 4.448130 7.693747 2.197837 2.769187 3.514034 1.105273 3.396955 5.551874 5.809021 5.169826 7.057212 5.998544 7.209985 3.792648 3.122975 2.551192 3.812297 4.368235 3.797375 0.000000 4.028116 3.454289 5.455880 9.113200 2.189762 2.792797 2.787179 1.105432 4.145794 6.525265 7.024131 6.428454 8.370576 7.364389 8.648286 3.811655 2.586087 3.139155 3.153692 3.795965 2.563363 1.794239 0.000000 2.447489 2.763328 4.159282 7.556213 2.190255 3.498624 2.791886 1.101963 2.857321 4.995535 5.422372 4.791484 6.806893 5.798014 7.100632 4.363369 3.800416 3.787271 2.590737 3.813260 3.127357 1.795204 1.794474 0.000000 3.243965 1.021707 2.496135 6.918114 2.154937 2.455754 3.172931 3.278593 2.083285 3.964690 4.834483 5.075896 5.884362 6.254735 7.050333 2.414147 3.545758 2.521085 3.599127 3.152348 4.096209 3.324841 4.172406 3.709256 0.000000 3.741464 4.394514 2.113456 4.013181 5.778686 6.769480 6.114062 6.384581 3.306581 1.106443 2.167934 3.467315 2.645909 4.607111 4.780022 6.700088 7.775252 6.879812 5.669002 6.048847 7.200933 6.493201 7.437164 5.983624 4.452357 0.000000 2.355631 3.887568 2.065784 4.489309 5.006456 6.290409 5.179759 5.349398 2.526313 1.105071 2.165003 2.847929 3.292963 4.177184 4.806871 6.434241 7.163840 6.531974 4.503904 5.359112 6.185634 5.619706 6.337468 4.717316 4.353085 1.790384 0.000000 3.243147 2.534960 1.021085 4.842829 4.028496 4.687705 4.851192 4.734489 2.112184 2.148670 2.901500 3.591249 3.726592 4.746993 5.235840 4.664851 5.762442 4.586344 4.813238 4.844858 5.902163 4.627829 5.804269 4.713897 2.272938 2.485933 2.983310 0.000000 2.734312 4.045528 3.006245 3.941703 4.887911 6.121883 5.625479 4.462196 2.994005 2.767433 2.179158 1.096038 3.423688 2.191260 3.440453 6.678922 6.889567 6.025633 5.093839 6.235409 6.426518 4.311442 5.440290 3.759266 4.642573 3.831737 2.776536 3.622036 0.000000 5.541841 6.162985 3.856126 2.090493 7.584921 8.483388 8.199537 7.915323 5.131005 2.787065 2.186958 3.431717 1.098354 3.860065 3.305912 8.521518 9.521391 8.334260 7.776046 8.255052 9.260202 7.746400 9.011374 7.491110 6.126934 2.405841 3.566225 3.870087 4.346940 0.000000 5.267380 6.310018 5.199763 3.423561 7.098650 8.146330 8.019200 6.400011 5.435745 4.746232 3.442887 2.187220 3.856364 1.094795 2.180882 8.795296 8.870948 7.801205 7.545412 8.689352 8.730977 5.937976 7.270824 5.774787 6.755748 5.594564 4.956753 5.522722 2.547080 4.953579 0.000000 6.973029 7.825074 6.164479 2.090622 8.904666 9.835012 9.846277 8.491447 6.895253 5.404012 3.880285 3.436944 3.307074 2.191831 1.096207 10.301298 10.702100 9.413209 9.397261 10.328004 10.695816 7.986126 9.461354 7.957073 8.027883 5.844024 5.886148 6.256448 4.364809 4.174397 2.527986 0.000000 1.4909822 0.2421329 0.2306470 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= 178 178 178 179 179 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6953 LenP2D= 22846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.69D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -667.643731553125 -667.637813631713 0.005917921412 -667.868119245460 -0.230305613748 -667.798588412884 0.069530832576 -667.955453908232 -0.156865495347 -667.979258781369 -0.023804873137 -667.979598867194 -0.000340085825 -667.979691203267 -0.000092336073 -667.979702931120 -0.000011727853 -667.979705756971 -0.000002825851 -667.979793954603 -0.000088197632 -667.979794289476 -0.000000334873 -667.979794147627 0.000000141849 -667.979794370640 -0.000000223013 -667.979794374502 -0.000000003861 -667.979794374969 -0.000000000467 -667.979794375001 -0.000000000032 -667.979794375032 -0.000000000031 -667.979794375 18 6.650894643855e+02 -3.525637362217e+03 1.207651665654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23960296e+00 1.33297713e-01 6.71068901e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004099843 -0.028074693 -0.055727082 0.001023633 -0.002024899 -0.008620595 -0.002384891 -0.010308347 -0.007001593 0.009828073 0.002460572 0.007238679 0.007443314 0.004767335 0.005650359 -0.001129376 -0.003284567 0.000393703 0.002675368 0.000499071 -0.010688250 0.005867355 -0.005753595 -0.006961876 -0.005570134 0.034600155 0.058308880 -0.005321144 0.014556627 -0.010022961 -0.001696907 0.010328555 -0.001611702 -0.009504896 -0.006746672 -0.008105420 0.002708180 -0.001331758 0.001045418 0.003218123 -0.007881642 0.000718054 0.004946449 -0.002315292 0.002746584 -0.001332935 0.008390217 0.000034546 -0.003286363 -0.002928952 -0.002593569 0.004786451 -0.002356054 0.004596090 0.001377327 -0.000909058 0.000809853 -0.002332744 0.007168296 0.004115101 -0.006506562 -0.005207476 0.000200744 0.001878537 -0.000706893 0.007287982 -0.007920384 -0.003144061 -0.000714205 -0.000945001 0.001709585 0.000048553 0.000960844 0.003642757 0.002723243 0.000002322 -0.005329782 0.000814997 -0.001346210 0.000096695 0.011932890 -0.003218381 0.001992248 0.004581460 0.001389022 0.001484489 0.000483503 -0.000350927 0.001716409 -0.000386111 0.000404570 -0.004935495 -0.001206634 0.000237443 -0.000173779 -0.000090639 0.058308880 0.010587645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.988857012523 -667.988878263401 -0.000021250879 -667.988878019906 0.000000243495 -667.988878389561 -0.000000369655 -667.988878413386 -0.000000023825 -667.988878419219 -0.000000005833 -667.988878419503 -0.000000000284 -667.988878419539 -0.000000000037 -667.988878419526 0.000000000014 -667.988878420 9 6.646563142713e+02 -3.489014848675e+03 1.189585022789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.722705 -14.022362 -14.018775 -13.997910 -10.021477 -9.955452 -9.941340 -9.934938 -9.934710 -9.923810 -9.919081 -9.916574 -9.896809 -9.877378 -9.876661 -0.950922 -0.862770 -0.850198 -0.832001 -0.739152 -0.719270 -0.699402 -0.634808 -0.627703 -0.614116 -0.570368 -0.564048 -0.543126 -0.513753 -0.507079 -0.468045 -0.444908 -0.432771 -0.418544 -0.410049 -0.401070 -0.387826 -0.383340 -0.366630 -0.363757 -0.352732 -0.351126 -0.343766 -0.338830 -0.333214 -0.324186 -0.320974 -0.317223 -0.296853 -0.293388 -0.256318 -0.239558 -0.215837 -0.208076 -0.206726 -0.196346 -0.062217 -0.048947 0.007588 0.035534 0.074309 0.080615 0.092197 0.099472 0.106130 0.110988 0.116142 0.123860 0.128259 0.130784 0.138868 0.140864 0.150417 0.160912 0.161999 0.166266 0.171182 0.173105 0.179112 0.191858 0.194895 0.199830 0.212396 0.217503 0.233819 0.237730 0.242141 0.261822 0.270561 0.274310 0.281394 0.285068 0.291356 0.297094 0.305626 0.310633 0.316563 0.330269 0.338869 0.346751 0.348044 0.363392 0.368986 0.372030 0.380450 0.381416 0.386533 0.395460 0.401182 0.403540 0.424173 0.426790 0.428977 0.443951 0.453738 0.471068 0.477645 0.504356 0.513094 0.519087 0.554973 0.581160 0.586229 0.601339 0.624368 0.628330 0.633214 0.641635 0.668915 0.685631 0.711135 0.752211 0.778839 0.780509 0.809537 0.818037 0.840108 0.846088 0.852714 0.914743 0.934577 0.952302 0.958082 0.960714 0.971062 0.989185 0.995170 1.017090 1.059327 1.064918 1.069014 1.092657 1.102706 1.133214 1.140348 1.143865 1.175116 1.184108 1.211619 1.242579 1.255832 1.268725 1.300721 1.317651 1.376827 1.451507 1.474705 1.559904 1.735966 22.321885 22.386427 22.500800 22.516362 22.582806 22.604364 22.632446 22.633685 22.647651 22.654983 22.723515 31.475446 31.515562 31.546099 41.581437 29.117816 22.046128 22.045825 22.046760 15.960331 15.962931 15.957803 15.955944 15.954836 15.954925 15.954701 15.955088 15.955941 15.956150 15.956180 2.316908 1.830331 2.196188 1.854092 1.661013 1.575986 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90 C1[X(C11H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:6,7,8,14,12,15,13,10,11,9,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.2,15.1/rA:32O1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s1s2s3;s3;s10;s11;s4s11;s12;s4s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13436.inp" -scrdir="/scratch/" chk=000290474-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290474 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000092 0.000030 0.030414 0.010824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.770652e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.7846589660 184 428 184 56 56 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 32 32 32 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 0 190.13719999999995 AuxInfo=1/0/N:6,7,8,14,12,15,13,10,11,9,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.2,15.1/rA:32O1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s1s2s3;s3;s10;s11;s4s11;s12;s4s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354079 0.000000 2.339887 2.349881 0.000000 6.052883 6.826176 4.789562 0.000000 2.956307 1.496924 3.776336 8.108662 0.000000 4.431607 2.434617 4.742788 9.041601 1.548505 0.000000 3.140932 2.500233 4.401908 8.922806 1.552033 2.542168 0.000000 3.114804 2.496614 4.384673 8.050558 1.550621 2.536983 2.547868 0.000000 1.275231 1.390178 1.404834 5.811092 2.555418 3.781873 3.131936 3.113019 0.000000 2.827871 3.722989 1.471375 3.846181 5.046961 6.152208 5.482040 5.464496 2.499087 0.000000 3.645956 4.590387 2.509161 2.460442 5.862714 6.939947 6.528839 5.949161 3.434026 1.524768 0.000000 3.536128 4.655244 3.133385 2.845749 5.694210 6.831319 6.473680 5.409809 3.573894 2.563277 1.419560 0.000000 5.040358 5.802770 3.608217 1.367668 7.150340 8.114601 7.853301 7.284526 4.733023 2.565096 1.416367 2.425932 0.000000 4.872109 5.888478 4.449177 2.446556 6.864317 7.917622 7.746801 6.398725 4.917592 3.848037 2.439866 1.410573 2.762316 0.000000 5.953905 6.834549 5.095767 1.365127 7.959283 8.930549 8.850965 7.643062 5.855990 4.308824 2.784602 2.433834 2.330610 1.416184 0.000000 4.823528 2.696794 4.816928 9.311361 2.206357 1.107229 2.792853 3.512702 4.037759 6.247494 7.192511 7.294348 8.292105 8.447986 9.356597 0.000000 5.133108 3.405897 5.751027 10.012681 2.185119 1.103212 2.783464 2.785858 4.676770 7.120501 7.894160 7.682334 9.113077 8.737272 9.822161 1.784451 0.000000 4.809193 2.698071 4.809845 8.735325 2.204234 1.106388 3.515274 2.778843 4.028629 6.239235 6.830586 6.654840 7.920650 7.609892 8.573874 1.800424 1.786846 0.000000 2.469101 2.752366 4.158314 8.476857 2.188377 3.500345 1.102235 2.799249 2.861292 4.996199 6.045476 5.970547 7.403834 7.267728 8.392048 3.792736 3.802963 4.360965 0.000000 3.671251 2.762006 4.493494 9.212522 2.200957 2.770243 1.105628 3.514934 3.442010 5.599434 6.809699 6.971992 8.052068 8.301025 9.296017 2.562066 3.106935 3.797008 1.794331 0.000000 4.038259 3.459338 5.468010 9.892379 2.194282 2.811544 1.105541 2.781655 4.156312 6.534955 7.519021 7.344819 8.868705 8.562092 9.733123 3.172343 2.599054 3.823427 1.795917 1.793549 0.000000 3.616998 2.746297 4.448130 7.693746 2.197837 2.769186 3.514034 1.105273 3.396955 5.551874 5.809021 5.169825 7.057212 5.998544 7.209985 3.792648 3.122975 2.551191 3.812298 4.368235 3.797376 0.000000 4.028116 3.454289 5.455880 9.113200 2.189762 2.792797 2.787179 1.105432 4.145794 6.525265 7.024130 6.428454 8.370576 7.364389 8.648286 3.811655 2.586086 3.139155 3.153692 3.795966 2.563363 1.794239 0.000000 2.447489 2.763328 4.159282 7.556212 2.190256 3.498624 2.791886 1.101962 2.857321 4.995535 5.422371 4.791483 6.806892 5.798013 7.100631 4.363370 3.800416 3.787271 2.590737 3.813260 3.127358 1.795204 1.794474 0.000000 3.243966 1.021707 2.496136 6.918114 2.154936 2.455754 3.172931 3.278593 2.083286 3.964691 4.834483 5.075896 5.884363 6.254735 7.050333 2.414146 3.545757 2.521084 3.599126 3.152348 4.096209 3.324841 4.172406 3.709256 0.000000 3.741464 4.394513 2.113456 4.013181 5.778685 6.769480 6.114062 6.384580 3.306580 1.106442 2.167934 3.467315 2.645910 4.607111 4.780022 6.700088 7.775251 6.879812 5.669001 6.048846 7.200933 6.493200 7.437164 5.983624 4.452357 0.000000 2.355631 3.887568 2.065785 4.489308 5.006457 6.290409 5.179759 5.349399 2.526313 1.105071 2.165003 2.847929 3.292963 4.177184 4.806870 6.434241 7.163840 6.531974 4.503904 5.359112 6.185635 5.619706 6.337469 4.717316 4.353085 1.790383 0.000000 3.243147 2.534959 1.021084 4.842828 4.028496 4.687705 4.851192 4.734489 2.112184 2.148670 2.901500 3.591249 3.726592 4.746993 5.235840 4.664850 5.762442 4.586344 4.813238 4.844858 5.902163 4.627829 5.804269 4.713897 2.272939 2.485933 2.983310 0.000000 2.734312 4.045528 3.006246 3.941702 4.887911 6.121883 5.625479 4.462196 2.994004 2.767433 2.179158 1.096038 3.423689 2.191260 3.440452 6.678923 6.889567 6.025633 5.093839 6.235410 6.426518 4.311442 5.440290 3.759266 4.642574 3.831737 2.776536 3.622036 0.000000 5.541840 6.162985 3.856125 2.090493 7.584921 8.483387 8.199536 7.915322 5.131005 2.787065 2.186958 3.431717 1.098354 3.860065 3.305911 8.521518 9.521390 8.334259 7.776045 8.255051 9.260202 7.746399 9.011373 7.491109 6.126934 2.405841 3.566224 3.870087 4.346940 0.000000 5.267380 6.310019 5.199763 3.423561 7.098650 8.146330 8.019200 6.400011 5.435745 4.746232 3.442887 2.187221 3.856364 1.094796 2.180882 8.795296 8.870948 7.801205 7.545413 8.689353 8.730978 5.937976 7.270824 5.774786 6.755749 5.594565 4.956754 5.522723 2.547080 4.953579 0.000000 6.973029 7.825074 6.164479 2.090623 8.904666 9.835012 9.846277 8.491447 6.895253 5.404012 3.880285 3.436945 3.307073 2.191832 1.096208 10.301299 10.702100 9.413209 9.397262 10.328005 10.695817 7.986126 9.461354 7.957073 8.027883 5.844024 5.886148 6.256448 4.364809 4.174397 2.527986 0.000000 C11H17N3O 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 0 190.13719999999995 AuxInfo=1/0/N:6,7,8,14,12,15,13,10,11,9,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.2,15.1/rA:32O1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s1s2s3;s3;s10;s11;s4s11;s12;s4s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4909823 0.2421329 0.2306470 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= 7750 NPrTT= 39147 LenC2= 6953 LenP2D= 22846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.69D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -667.655494945867 -667.582899770315 0.072595175552 -667.854764918023 -0.271865147708 -667.802517886425 0.052247031598 -667.949979087837 -0.147461201413 -667.988245718898 -0.038266631060 -667.988826269140 -0.000580550242 -667.988935130458 -0.000108861318 -667.988952831114 -0.000017700656 -667.988875616445 0.000077214669 -667.988875063118 0.000000553327 -667.988876117520 -0.000001054402 -667.988876125650 -0.000000008130 -667.988876169652 -0.000000044002 -667.988876171355 -0.000000001703 -667.988876171425 -0.000000000069 -667.988876171476 -0.000000000052 -667.988876171470 0.000000000006 -667.988876171 18 6.646563432855e+02 -3.489014922488e+03 1.189585044065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023867. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 2.38D+02 7.19D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 8.05D+01 2.72D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 5.12D-01 7.25D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 1.99D-04 1.81D-03. 53 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 3.35D-08 1.88D-05. 5 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 3.05D-12 1.81D-07. 1 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 7.31D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.088 -0.695 134.252 -9.165 -6.644 103.367 278.173 3.825 249.032 -29.392 -26.862 192.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1636.200S 2018-04-12T10:03:32.000+02:00 -18.72271 -14.02236 -14.01878 -13.99791 -10.02147 -9.95545 -9.94134 -9.93493 -9.93471 -9.92381 -9.91908 -9.91657 -9.89681 -9.87738 -9.87666 -0.95092 -0.86277 -0.85020 -0.83200 -0.73915 -0.71927 -0.69940 -0.63481 -0.62770 -0.61412 -0.57037 -0.56405 -0.54313 -0.51375 -0.50708 -0.46804 -0.44491 -0.43277 -0.41854 -0.41005 -0.40107 -0.38782 -0.38334 -0.36663 -0.36376 -0.35273 -0.35112 -0.34377 -0.33883 -0.33321 -0.32419 -0.32097 -0.31722 -0.29685 -0.29339 -0.25632 -0.23956 -0.21584 -0.20808 -0.20673 -0.19634 -0.06221 -0.04895 0.00759 0.03553 0.07431 0.08062 0.09220 0.09948 0.10613 0.11099 0.11615 0.12386 0.12826 0.13078 0.13887 0.14086 0.15041 0.16091 0.16199 0.16626 0.17118 0.17310 0.17911 0.19186 0.19491 0.19982 0.21238 0.21751 0.23383 0.23774 0.24214 0.26184 0.27059 0.27431 0.28140 0.28508 0.29136 0.29711 0.30563 0.31066 0.31655 0.33026 0.33888 0.34675 0.34805 0.36343 0.36899 0.37203 0.38046 0.38143 0.38654 0.39547 0.40120 0.40354 0.42421 0.42679 0.42898 0.44396 0.45375 0.47108 0.47764 0.50437 0.51310 0.51909 0.55498 0.58119 0.58622 0.60134 0.62439 0.62834 0.63322 0.64162 0.66893 0.68564 0.71113 0.75221 0.77883 0.78052 0.80955 0.81804 0.84013 0.84609 0.85271 0.91474 0.93458 0.95230 0.95808 0.96072 0.97107 0.98919 0.99517 1.01709 1.05932 1.06491 1.06902 1.09266 1.10271 1.13322 1.14035 1.14387 1.17512 1.18411 1.21161 1.24259 1.25584 1.26872 1.30072 1.31765 1.37684 1.45150 1.47473 1.55995 1.73596 22.32189 22.38643 22.50081 22.51636 22.58281 22.60436 22.63245 22.63369 22.64765 22.65498 22.72352 31.47545 31.51557 31.54610 41.58143 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.328361 -0.455998 -0.411794 -0.003935 0.316520 -0.752330 -0.689699 -0.694474 0.338303 -0.531620 0.470491 -0.299016 -0.501998 -0.192382 -0.331469 0.213217 0.229919 0.220925 0.270711 0.202470 0.202734 0.206397 0.203505 0.268602 0.287571 0.220535 0.267005 0.279803 0.279232 0.243152 0.230604 0.241376 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 O N N N C C C C C C C C C C C -0.328361 -0.168427 -0.131990 -0.003935 0.316520 -0.088270 -0.013783 -0.015969 0.338303 -0.044080 0.470491 -0.019784 -0.258846 0.038222 -0.090093 0.00000 1.28136422e+00 -5.77698446e-02 1.13704637e+00 1.83087989e+02 -6.94810077e-01 1.34251524e+02 -9.16465197e+00 -6.64397992e+00 1.03367182e+02 -13.2077 -3.4557 -0.0002 0.0003 0.0004 4.0605 18.8268 34.8091 36.0141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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