Gaussian 09 GINC-KIMIK2020 CBGUSER 000214820 EM64L-G09RevD.01 24-Nov-2017 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 272.17479999999983 2 1 AuxInfo=1/0/N:16,17,18,19,12,13,10,11,8,9,14,15,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:37OO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s1s5;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s2s6s14;s3s7s15;s8;s8;s9;s9;s10;s11;s12;s13;s16;s17;s18;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10927.inp" -scrdir="/scratch/" chk=000214820.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 000214820 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 20 21 8 10 12 9 11 13 20 34 35 21 36 37 22 23 24 25 14 26 15 27 16 28 17 29 18 20 19 21 18 30 19 31 32 33 1.4354 1.4214 1.2254 1.2299 1.5066 1.3784 1.3885 1.5078 1.3791 1.3864 1.3645 1.0112 1.0207 1.36 1.011 1.022 1.1238 1.1087 1.1253 1.1137 1.3978 1.1217 1.3957 1.1069 1.392 1.1074 1.3931 1.1064 1.401 1.5199 1.4029 1.5194 1.4032 1.1056 1.4051 1.1055 1.1025 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 9 9 11 20 20 34 21 21 36 1 1 1 4 4 22 1 1 1 5 5 24 4 4 14 5 5 15 4 4 16 5 5 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 6 3 3 7 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 12 12 11 13 13 34 35 35 36 37 37 4 22 23 22 23 23 5 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 20 20 19 21 21 18 30 30 19 31 31 16 32 32 17 33 33 6 14 14 7 15 15 120.1419 120.8173 118.7876 120.235 118.2619 121.5525 119.8819 124.2157 119.9038 115.6727 124.2843 119.8048 115.9003 104.7089 104.2265 114.6647 110.214 111.9239 110.6876 108.79 101.6887 113.0824 111.4136 110.9103 110.635 119.9855 120.1829 119.8254 120.5043 119.0377 120.4406 120.1305 118.3408 121.5282 120.0212 118.2798 121.6969 120.4526 116.9537 122.1096 120.3098 114.4682 124.2418 120.3655 119.3831 120.243 120.7542 119.3129 119.9091 118.5859 121.0745 120.3343 118.1685 121.0441 120.7451 123.9883 118.0945 117.9021 124.4739 115.8036 119.7186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 12 12 12 8 8 12 12 8 8 10 10 11 11 11 13 13 13 9 9 13 13 9 9 11 11 34 34 35 35 36 36 37 37 4 4 26 26 5 5 27 27 4 4 28 28 5 5 29 29 10 10 20 20 10 10 18 18 11 11 21 21 11 11 19 19 12 12 30 30 13 13 31 31 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 20 20 20 20 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 18 18 18 18 19 19 19 19 4 22 23 5 24 25 1 22 23 1 22 23 14 26 14 26 16 28 16 28 1 24 25 1 24 25 15 27 15 27 17 29 17 29 2 14 2 14 3 15 3 15 18 20 18 20 19 21 19 21 18 30 18 30 19 31 19 31 16 32 16 32 2 6 2 6 17 33 17 33 3 7 3 7 14 32 14 32 15 33 15 33 -118.9967 125.2122 4.0502 80.0562 -162.2849 -43.6411 99.6345 -148.8091 -25.1671 -75.7774 35.779 159.421 -170.9681 9.9445 4.3776 -174.7097 175.3318 -4.3878 -0.1077 -179.8272 -90.0361 158.661 34.9456 83.625 -27.6779 -151.3933 167.4832 -11.0067 -6.2872 175.2229 -171.5234 7.9624 2.0368 -178.4774 175.5017 -5.9419 0.9734 179.5298 -178.0223 1.2312 0.7417 179.9951 -5.4463 166.7386 173.6443 -14.1708 5.3885 -163.7564 -176.1429 14.7122 -3.1424 177.9119 176.568 -2.3776 3.1373 -178.6364 -176.3304 1.8958 2.2021 -178.6387 -169.5709 9.5883 -57.2056 124.1511 114.8399 -63.8034 -0.2434 -177.8927 167.7893 -9.8601 45.1228 -134.1936 -123.5347 57.1489 2.0642 -177.1014 -178.9992 1.8352 -3.9773 173.6794 177.807 -4.5363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11490 LenP2D= 37289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.37D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00465 0.00609 0.00644 0.00872 0.01361 0.01510 0.01593 0.01711 0.01778 0.01845 0.01939 0.01990 0.02028 0.02052 0.02060 0.02067 0.02080 0.02097 0.02113 0.02120 0.02156 0.02175 0.02203 0.02225 0.02294 0.02614 0.03268 0.04501 0.06385 0.07167 0.07338 0.08383 0.08895 0.11210 0.11947 0.13902 0.15335 0.15689 0.15919 0.15980 0.15988 0.15993 0.15999 0.16004 0.16005 0.16014 0.16068 0.16184 0.17178 0.20492 0.21963 0.22094 0.22992 0.23326 0.23420 0.23604 0.23667 0.24468 0.24637 0.24829 0.25015 0.25384 0.25541 0.28112 0.30102 0.30552 0.31090 0.31219 0.31508 0.31868 0.32155 0.32237 0.32820 0.32904 0.32984 0.33047 0.33079 0.33245 0.33373 0.34378 0.38892 0.39919 0.41514 0.42008 0.42272 0.42941 0.44005 0.44217 0.44858 0.45365 0.45776 0.45851 0.46418 0.46767 0.47078 0.47116 0.48355 0.48795 0.52328 0.53165 0.63856 0.75214 0.91029 0.95475 RFO step: Lambda=-3.75085157D-07. 1 2 3 0.00159324 0.00000195 0.00000000 0.00000095 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.77130 2.74261 2.40300 2.41230 2.83635 2.59839 2.61413 2.85636 2.59006 2.61143 2.57974 1.92876 1.93322 2.56872 1.92860 1.93371 2.08118 2.08560 2.07748 2.08679 2.66040 2.07549 2.65281 2.06476 2.64457 2.06419 2.64929 2.06444 2.67864 2.87390 2.67688 2.86826 2.67685 2.06456 2.68007 2.06477 2.06912 2.06765 2.08663 2.09547 2.06560 2.11852 2.05681 2.10854 2.11003 2.15441 2.07160 2.05223 2.15398 2.07141 2.05528 1.88491 1.87863 1.98204 1.88851 1.90353 1.92374 1.93464 1.83790 1.97107 1.90191 1.88716 1.93038 2.10155 2.08002 2.10154 2.11973 2.06196 2.10067 2.09380 2.04530 2.14404 2.08831 2.04661 2.14817 2.07650 2.01805 2.18010 2.06844 1.98074 2.21904 2.08828 2.07829 2.11648 2.09614 2.07443 2.11208 2.08685 2.10932 2.08649 2.08115 2.11095 2.09022 2.17576 2.05167 2.05538 2.17953 2.02258 2.08104 -2.20593 2.04198 -0.09256 1.49929 -2.72962 -0.62141 1.58262 -2.67172 -0.57891 -1.46926 0.55959 2.65240 -3.02453 0.12991 0.02457 -3.10418 3.06156 -0.07038 0.01092 -3.12101 -1.51877 2.74961 0.65052 1.49009 -0.52471 -2.62381 2.94620 -0.15203 -0.06254 3.12241 -3.00041 0.12678 0.00439 3.13158 3.00950 -0.16203 -0.02266 3.08899 -3.03710 0.11452 0.02661 -3.10495 -0.04378 2.96467 3.08480 -0.18993 0.07090 -2.89888 -3.11500 0.19841 -0.02608 3.13312 3.10529 -0.01870 0.04293 -3.13353 -3.08338 0.02335 0.02823 3.13485 -2.96688 0.13974 -0.60638 2.56299 2.39312 -0.72070 -0.02274 -3.11945 2.92085 -0.17586 0.55423 -2.59652 -2.39777 0.73467 0.00622 -3.10086 3.12981 0.02273 -0.03297 3.06428 -3.13893 -0.04168 0.00003 0.00002 0.00002 0.00003 0.00000 0.00008 -0.00007 0.00013 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00008 0.00008 0.00003 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00009 0.00000 0.00003 0.00007 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00014 -0.00001 -0.00002 0.00003 0.00007 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00004 -0.00002 0.00006 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 0.00007 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00002 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00017 0.00006 0.00006 0.00006 0.00016 -0.00001 0.00000 -0.00003 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0.00012 0.00022 0.00011 0.00021 -0.00130 -0.00151 -0.00104 -0.00115 -0.00136 -0.00089 0.00032 0.00014 0.00018 0.00000 -0.00037 0.00066 -0.00018 0.00085 0.00169 -0.00055 0.00126 -0.00097 0.00163 0.00064 0.00070 -0.00030 0.00050 -0.00018 0.00114 0.00046 0.00007 -0.00046 0.00027 -0.00026 0.00045 0.00040 0.00035 0.00030 -0.00005 0.00027 -0.00114 -0.00082 0.00007 -0.00015 0.00074 0.00052 -0.00023 0.00184 -0.00089 0.00118 -0.00031 -0.00011 0.00035 0.00055 0.00208 0.00299 0.00144 0.00235 -0.00054 -0.00032 -0.00048 -0.00027 0.00030 0.00009 -0.00003 -0.00024 2.77133 2.74267 2.40292 2.41223 2.83651 2.59865 2.61397 2.85677 2.59024 2.61140 2.57966 1.92871 1.93317 2.56866 1.92855 1.93366 2.08138 2.08553 2.07763 2.08683 2.66027 2.07577 2.65280 2.06478 2.64459 2.06428 2.64933 2.06450 2.67883 2.87395 2.67690 2.86844 2.67663 2.06463 2.67999 2.06484 2.06916 2.06764 2.08629 2.09573 2.06529 2.11857 2.05710 2.10831 2.10999 2.15433 2.07175 2.05221 2.15396 2.07135 2.05531 1.88528 1.87874 1.98176 1.88853 1.90331 1.92375 1.93518 1.83789 1.97094 1.90178 1.88726 1.93000 2.10136 2.07998 2.10178 2.11960 2.06226 2.10051 2.09387 2.04522 2.14405 2.08836 2.04660 2.14815 2.07662 2.01838 2.17957 2.06862 1.98089 2.21880 2.08826 2.07825 2.11654 2.09621 2.07440 2.11205 2.08683 2.10931 2.08651 2.08101 2.11086 2.09044 2.17577 2.05158 2.05541 2.17937 2.02259 2.08119 -2.20393 2.04371 -0.09075 1.49908 -2.72971 -0.62204 1.58186 -2.67214 -0.57942 -1.47001 0.55917 2.65189 -3.02511 0.12870 0.02397 -3.10541 3.06168 -0.07016 0.01103 -3.12081 -1.52007 2.74810 0.64948 1.48894 -0.52607 -2.62469 2.94653 -0.15189 -0.06236 3.12241 -3.00078 0.12744 0.00421 3.13242 3.01119 -0.16258 -0.02140 3.08802 -3.03547 0.11516 0.02731 -3.10524 -0.04329 2.96449 3.08594 -0.18947 0.07097 -2.89934 -3.11473 0.19815 -0.02562 3.13352 3.10564 -0.01840 0.04288 -3.13326 -3.08452 0.02252 0.02830 3.13470 -2.96614 0.14026 -0.60660 2.56483 2.39223 -0.71952 -0.02305 -3.11956 2.92121 -0.17530 0.55631 -2.59353 -2.39633 0.73702 0.00568 -3.10119 3.12933 0.02246 -0.03268 3.06437 -3.13897 -0.04192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000030 0.007504 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.182213e-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 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 20 21 8 10 12 9 11 13 20 34 35 21 36 37 22 23 24 25 14 26 15 27 16 28 17 29 18 20 19 21 18 30 19 31 32 33 1.4665 1.4513 1.2716 1.2765 1.5009 1.375 1.3833 1.5115 1.3706 1.3819 1.3651 1.0207 1.023 1.3593 1.0206 1.0233 1.1013 1.1037 1.0994 1.1043 1.4078 1.0983 1.4038 1.0926 1.3994 1.0923 1.4019 1.0925 1.4175 1.5208 1.4165 1.5178 1.4165 1.0925 1.4182 1.0926 1.0949 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 10 9 9 11 20 20 34 21 21 36 1 1 1 4 4 22 1 1 1 5 5 24 4 4 14 5 5 15 4 4 16 5 5 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 6 3 3 7 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 12 12 11 13 13 34 35 35 36 37 37 4 22 23 22 23 23 5 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 20 20 19 21 21 18 30 30 19 31 31 16 32 32 17 33 33 6 14 14 7 15 15 119.555 120.0619 118.3502 121.3821 117.8468 120.8104 120.8957 123.4388 118.6937 117.5841 123.4142 118.6829 117.7591 107.9971 107.6375 113.5625 108.2036 109.0641 110.2219 110.8468 105.3038 112.9339 108.9716 108.1265 110.6026 120.41 119.1765 120.4094 121.4515 118.1418 120.3597 119.966 117.1869 122.8446 119.6515 117.2619 123.0811 118.9747 115.6255 124.9105 118.5127 113.4881 127.1414 119.6494 119.0774 121.2653 120.1 118.856 121.0132 119.5678 120.855 119.5472 119.2409 120.9488 119.7605 124.6621 117.552 117.7648 124.8778 115.8851 119.2348 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 12 12 12 8 8 12 12 8 8 10 10 11 11 11 13 13 13 9 9 13 13 9 9 11 11 34 34 35 35 36 36 37 37 4 4 26 26 5 5 27 27 4 4 28 28 5 5 29 29 10 10 20 20 10 10 18 18 11 11 21 21 11 11 19 19 12 12 30 30 13 13 31 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 8 8 8 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 20 20 20 20 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 18 18 18 18 19 19 19 4 22 23 5 24 25 1 22 23 1 22 23 14 26 14 26 16 28 16 28 1 24 25 1 24 25 15 27 15 27 17 29 17 29 2 14 2 14 3 15 3 15 18 20 18 20 19 21 19 21 18 30 18 30 19 31 19 31 16 32 16 32 2 6 2 6 17 33 17 33 3 7 3 7 14 32 14 32 15 33 15 -126.3906 116.9968 -5.3033 85.903 -156.3955 -35.6041 90.6773 -153.0785 -33.1693 -84.1823 32.0619 151.9712 -173.293 7.4434 1.4075 -177.8562 175.4143 -4.0325 0.6258 -178.8209 -87.0193 157.5412 37.2719 85.3758 -30.0637 -150.3331 168.805 -8.7109 -3.5832 178.9008 -171.9108 7.2638 0.2515 179.4261 172.4315 -9.2837 -1.2986 176.9863 -174.0133 6.5617 1.5246 -177.9004 -2.5086 169.863 176.746 -10.8825 4.0622 -166.0936 -178.4763 11.3679 -1.4942 179.5146 177.9201 -1.0712 2.4597 -179.538 -176.6646 1.3377 1.6175 179.6137 -169.9898 8.0064 -34.7428 146.8484 137.1158 -41.293 -1.303 -178.7315 167.3526 -10.0759 31.7548 -148.7695 -137.3821 42.0936 0.3562 -177.6664 179.3248 1.3022 -1.8892 175.5704 -179.8477 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.17479999999983 AuxInfo=1/0/N:16,17,18,19,12,13,10,11,8,9,14,15,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:37OO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s1s5;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s2s6s14;s3s7s15;s8;s8;s9;s9;s10;s11;s12;s13;s16;s17;s18;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.417589 0.000000 5.044871 3.126689 0.000000 2.329867 4.194904 4.161808 0.000000 2.382141 4.410285 4.040003 3.567962 0.000000 6.678550 2.287555 3.986825 4.774761 6.277340 0.000000 6.580963 3.739405 2.292505 6.127210 4.826955 5.038502 0.000000 1.435356 5.196173 4.421816 1.506609 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3.423099 6.838058 2.190913 6.623930 2.176042 6.860875 1.094934 6.736193 2.869873 6.705546 5.839906 5.878689 7.664205 7.650167 4.354599 6.917310 4.352967 7.182104 2.523664 7.244132 0.000000 5.921763 3.323460 4.023816 6.092944 3.890617 5.549938 2.990811 6.326358 5.388871 5.132191 3.425743 7.118750 3.430711 5.352368 2.190419 7.326053 2.179238 6.525492 1.094155 4.582937 2.914391 7.424259 6.083598 5.901400 5.868338 4.502078 4.343863 7.925812 4.360133 8.289361 2.524650 6.996541 0.000000 7.082780 3.257625 5.312621 4.983455 7.269098 1.020654 6.402020 6.354108 7.862520 3.938410 6.725812 5.130178 7.487925 2.687501 6.292875 4.260885 7.170852 2.914958 6.548417 2.107350 5.839703 6.995016 6.419673 8.718379 8.312635 4.343315 6.886450 6.184157 8.141025 4.864878 7.639773 2.543247 6.533174 0.000000 7.492595 2.583894 4.941205 5.753627 7.096436 1.023017 5.388292 6.971554 7.993081 4.486449 6.436032 6.177994 7.151900 3.406786 5.663449 5.475213 6.528437 4.069402 5.725333 2.061849 5.135108 7.797764 6.904688 8.832162 8.457415 4.557562 6.753627 7.268949 7.913320 6.193269 6.903208 3.801162 5.450358 1.747937 0.000000 7.062196 4.284584 3.259787 7.013307 5.049386 6.178409 1.020570 7.077142 6.399558 5.942776 3.961322 8.252665 5.223983 6.323457 2.706960 8.570262 4.354173 7.702472 2.986206 5.425276 2.101711 8.128011 6.441315 7.132483 6.440626 4.987452 4.345716 9.083461 6.287600 9.628441 4.969721 8.226724 2.621445 7.100654 5.946093 0.000000 7.332370 4.190392 2.584857 6.812851 5.742152 5.594990 1.023273 6.989453 6.892596 5.659896 4.454725 8.051550 6.209362 5.978686 3.413736 8.310839 5.538433 7.380412 4.137625 5.052817 2.056699 7.965399 6.233971 7.796015 6.801976 4.679740 4.487834 8.930589 7.301039 9.376086 6.280290 7.879924 3.913559 6.389901 5.364892 1.749699 0.000000 0.3683923 0.2962280 0.2036457 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11352 LenP2D= 36489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.48D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -985.618907335862 -985.518838105667 0.100069230195 -985.521966503760 -0.003128398092 -985.003382924669 0.518583579091 -985.947284702484 -0.943901777815 -985.932392157662 0.014892544821 -985.950682225252 -0.018290067590 -985.965293374196 -0.014611148944 -985.965571764626 -0.000278390430 -985.965591942174 -0.000020177549 -985.965602542069 -0.000010599895 -985.965642060765 -0.000039518696 -985.965636142687 0.000005918078 -985.965643161123 -0.000007018436 -985.965643193379 -0.000000032256 -985.965643269482 -0.000000076102 -985.965643279177 -0.000000009696 -985.965643279525 -0.000000000347 -985.965643279549 -0.000000000025 -985.965643279600 -0.000000000051 -985.965643280 20 9.819685425167e+02 -5.760691930545e+03 2.042777844140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.74981096e-02 1.15619026e+00 7.30575730e-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 37 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004281375 0.011429880 -0.000936640 0.057417884 0.005345751 -0.021042881 -0.051545556 -0.004226894 0.038998472 -0.009813558 -0.006787486 0.003781091 0.011412951 -0.002956098 0.000577434 0.000101988 -0.002080182 -0.000822506 -0.001691012 -0.003113771 -0.000311269 -0.016683611 0.009142611 0.007894094 0.011159618 0.020121347 -0.005420836 0.011537901 -0.000067994 0.011316030 -0.000464114 0.004920589 0.007305195 0.002594741 0.011653549 0.010638242 -0.001987189 0.014396979 0.002711396 0.002159384 -0.012823320 -0.001726565 0.006207003 -0.012060217 0.006740117 -0.015820538 0.010752846 -0.007273068 0.003716884 0.003824111 -0.019622764 -0.007814625 -0.003211131 -0.008854102 0.000862457 -0.008133349 -0.009149481 -0.052728976 -0.010915224 0.017520511 0.048441142 0.001577041 -0.030489334 0.002508462 -0.014366554 -0.005881800 -0.004117552 -0.000682095 -0.003736906 0.005038035 -0.016783491 0.003599778 0.000649036 -0.002509628 -0.007076811 -0.008305331 0.007234956 -0.004551271 -0.001196078 0.004244732 -0.008637209 0.004513620 -0.009009782 -0.001363670 -0.000054025 -0.007550654 0.005803705 0.007240050 -0.002209477 0.003986613 -0.002060315 0.000383138 0.008323382 0.002605533 0.002043819 0.003976663 0.001207673 0.006352560 0.004902913 -0.008305664 0.002300710 0.004714156 0.003269092 -0.000009300 -0.002697874 0.007330792 0.004017632 -0.004909903 -0.003104727 -0.000245606 0.001715094 0.057417884 0.013352206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -985.983235254842 -985.983288091217 -0.000052836375 -985.983266918929 0.000021172288 -985.983289579375 -0.000022660447 -985.983384827055 -0.000095247680 -985.983385086118 -0.000000259063 -985.983385189187 -0.000000103069 -985.983385550753 -0.000000361566 -985.983385638523 -0.000000087770 -985.983385639517 -0.000000000994 -985.983385639706 -0.000000000189 -985.983385639664 0.000000000042 -985.983385640 12 9.814828708714e+02 -5.669774254980e+03 1.997897436233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.065390 -18.975794 -18.974616 -14.374554 -14.373199 -14.255625 -14.254766 -10.274570 -10.272747 -10.251956 -10.251506 -10.240522 -10.238331 -10.237247 -10.237081 -10.207414 -10.206249 -10.203790 -10.203529 -10.195249 -10.194291 -1.254466 -1.211657 -1.193936 -1.185391 -1.185008 -1.066431 -1.065809 -1.040194 -1.031233 -0.999813 -0.996819 -0.960901 -0.909664 -0.890161 -0.888416 -0.856503 -0.849913 -0.805578 -0.797433 -0.773483 -0.770063 -0.746339 -0.740212 -0.735511 -0.728836 -0.727412 -0.724623 -0.715391 -0.702154 -0.682674 -0.680524 -0.674510 -0.667477 -0.666009 -0.656003 -0.640431 -0.628575 -0.625986 -0.614104 -0.607324 -0.597761 -0.593437 -0.583850 -0.582381 -0.562183 -0.547044 -0.544536 -0.525794 -0.522868 -0.518127 -0.466988 -0.460585 -0.449416 -0.446018 -0.371942 -0.365881 -0.342874 -0.338258 -0.261268 -0.255195 -0.224964 -0.207944 -0.201477 -0.194833 -0.194272 -0.175470 -0.161515 -0.157051 -0.153978 -0.145904 -0.141141 -0.134616 -0.132699 -0.120303 -0.117335 -0.111442 -0.106092 -0.100253 -0.095972 -0.089165 -0.077148 -0.072520 -0.063975 -0.058844 -0.048767 -0.042521 -0.035122 -0.020678 -0.014666 -0.008305 -0.003869 -0.001739 0.000651 0.011897 0.019157 0.021964 0.027099 0.028477 0.035206 0.040606 0.046297 0.056770 0.058790 0.068471 0.072680 0.075704 0.079991 0.086234 0.095302 0.100938 0.106435 0.108008 0.115162 0.121461 0.125010 0.135238 0.142927 0.146705 0.152456 0.160234 0.165001 0.171139 0.179781 0.184229 0.190657 0.200586 0.212838 0.214819 0.221697 0.240242 0.243333 0.268621 0.273095 0.275756 0.282564 0.297631 0.307829 0.312494 0.319917 0.338658 0.344223 0.349703 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2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85935 0.95027 0.89091 0.96388 1.21751 1.23250 0.14880 0.37846 0.41594 1.13252 0.85918 0.97119 0.87605 1.02396 1.25887 1.09159 0.20478 0.44702 0.40110 1.13253 0.85917 0.97187 0.87843 1.03787 1.28963 1.04211 0.28476 0.46600 0.31772 1.15930 0.83092 0.84621 0.67996 1.01540 1.01500 1.03349 0.13225 0.09877 0.26331 1.15931 0.83090 0.84692 0.68075 1.03641 1.01114 1.01506 0.35669 0.05611 0.06569 1.15912 0.83131 0.82887 0.73557 1.00383 1.02017 1.11958 0.21232 0.25273 0.42723 1.15911 0.83129 0.82833 0.74037 1.04507 0.99603 1.10404 0.27743 0.20598 0.40277 1.17446 0.81415 0.76047 0.65189 0.85041 0.88553 0.82360 0.09629 0.15210 0.07201 1.17448 0.81413 0.76190 0.65097 0.71776 0.90353 0.93495 0.02438 0.15166 0.16859 1.17443 0.81388 0.77282 0.54925 0.93297 0.80584 0.83027 0.14258 0.06929 0.11505 1.17440 0.81393 0.76814 0.54126 0.76149 0.84115 0.98005 0.19226 0.02583 0.17842 1.17445 0.81412 0.77857 0.47310 0.80174 0.92700 0.83989 0.03739 0.11477 0.13180 1.17444 0.81412 0.77713 0.48058 0.75904 1.00040 0.80961 0.15934 0.11652 0.01507 1.17439 0.81392 0.76407 0.46307 0.88157 0.88656 0.82974 -0.11326 0.02645 0.02783 1.17440 0.81390 0.76645 0.45240 0.76651 0.91710 0.91292 0.19058 -0.05755 -0.20210 1.17440 0.81410 0.76370 0.54901 0.91698 0.88632 0.80879 0.14144 0.01045 0.08662 1.17441 0.81410 0.76433 0.54627 0.74562 0.90026 0.96382 0.18468 -0.08062 0.13914 1.17447 0.81398 0.76855 0.56249 0.87436 0.87792 0.82811 0.07711 0.06903 0.18238 1.17448 0.81396 0.77040 0.56189 0.69374 0.95660 0.92410 0.17070 0.10168 0.04202 1.17450 0.81409 0.79081 0.22968 0.86184 0.85586 0.78077 0.02241 0.10794 0.15360 1.17450 0.81405 0.79250 0.22407 0.81944 0.87540 0.80145 0.05767 0.09927 0.11180 0.50714 0.19951 0.50946 0.23211 0.50561 0.19879 0.50726 0.21562 0.49328 0.16945 0.50469 0.15816 0.50411 0.19111 0.50376 0.19223 0.50141 0.19780 0.50181 0.20049 0.50481 0.18846 0.50435 0.19035 0.48455 0.15617 0.47719 0.13779 0.48422 0.15675 0.47605 0.13642 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 37 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.190020 -0.266241 -0.280083 -0.074599 -0.058974 -0.590734 -0.590418 -0.280905 -0.302344 -0.206370 -0.276926 -0.092829 -0.106244 0.245644 0.265390 -0.151823 -0.152003 -0.228411 -0.209572 0.208511 0.229847 0.293349 0.258429 0.295601 0.277115 0.337272 0.337145 0.304777 0.304011 0.300788 0.297706 0.306737 0.305304 0.359281 0.385026 0.359032 0.387529 2.00000 -2.36666786e-01 1.28018674e+00 4.11737870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6015 3.2539 1.0465 3.4706 -24.6996 -54.7851 -92.0834 -2.9319 0.8216 20.3344 32.4898 2.4042 -34.8940 -2.9319 0.8216 20.3344 -95.3135 -83.2325 -52.4381 26.6131 -33.6813 -70.8612 9.2820 30.4794 -21.0633 -36.2788 -2583.0252 -1722.3966 -903.8096 -130.1550 10.1876 58.3363 -121.4836 -113.1349 -153.9756 -444.1776 -624.3157 -457.2500 6.8959 49.8403 70.6452 0 -985.9833856 9.547E-9 4.393E-5 24.1553418,1.7875008,-25.9428426,-2.179812,0.6108474,15.1181002 C01 [X(C14H16N4O3)] -0.3150087 1.1826436 -0.3209458 @ -0.000009156 0.000086261 -0.000032374 0.000007907 0.000040711 -0.000044216 -0.000026755 -0.000029278 0.000023312 -0.000085989 0.000021149 0.000006646 0.000076987 -0.000046382 -0.000083417 0.000010143 0.000020129 -0.000034381 -0.000038309 0.000010650 0.000014236 -0.000003883 0.000034617 0.000036666 -0.000071502 -0.000002012 0.000037827 -0.000060860 -0.000123548 -0.000102186 -0.000013237 -0.000000812 0.000051164 0.000073195 -0.000013820 0.000049738 -0.000057362 0.000009934 0.000014270 0.000115564 0.000047778 0.000111421 -0.000054351 0.000057564 -0.000018307 0.000002371 -0.000065036 -0.000060948 0.000002379 -0.000037975 0.000015353 -0.000086737 0.000082300 -0.000033819 0.000050409 -0.000004584 -0.000059998 -0.000041260 -0.000096452 0.000099293 0.000075198 -0.000083276 -0.000025492 -0.000010780 0.000005502 0.000016355 -0.000018852 0.000009482 -0.000033055 0.000031282 0.000002556 0.000007464 0.000012325 0.000027336 0.000007513 0.000093608 0.000016780 0.000013698 0.000019002 -0.000033493 -0.000010381 0.000012784 0.000017454 -0.000000526 0.000035969 0.000001823 0.000007123 0.000008509 0.000024751 -0.000011299 0.000000798 -0.000002515 -0.000007785 -0.000007600 -0.000006139 0.000005354 -0.000012137 -0.000012157 0.000017854 -0.000000256 0.000015936 -0.000013735 -0.000014411 0.000009338 0.000005398 0.000003351 0.000004053 0.000033250 -0.000018343 0.000011373 -0.000002017 272.17479999999983 AuxInfo=1/0/N:16,17,18,19,12,13,10,11,8,9,14,15,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:37OO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s1s5;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s2s6s14;s3s7s15;s8;s8;s9;s9;s10;s11;s12;s13;s16;s17;s18;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000214820 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.17479999999983 2 1 AuxInfo=1/0/N:16,17,18,19,12,13,10,11,8,9,14,15,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:37OO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s1s5;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s2s6s14;s3s7s15;s8;s8;s9;s9;s10;s11;s12;s13;s16;s17;s18;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4791.inp" -scrdir="/scratch/" chk=000214820-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 000214820 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000062 0.101937 0.028492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348413e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.4105820487 242 568 242 75 75 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 37 37 37 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 0 272.17479999999983 AuxInfo=1/0/N:16,17,18,19,12,13,10,11,8,9,14,15,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:37OO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s1s5;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s2s6s14;s3s7s15;s8;s8;s9;s9;s10;s11;s12;s13;s16;s17;s18;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.286690 0.000000 5.014136 3.166641 0.000000 2.400752 4.120817 4.360190 0.000000 2.439753 4.543325 4.006914 3.865520 0.000000 6.726208 2.335629 4.674386 4.847597 6.608089 0.000000 6.624577 3.774806 2.337037 6.340674 4.860153 5.540163 0.000000 1.466508 5.039911 4.466156 1.500933 3.274669 6.134742 6.452322 0.000000 1.451328 5.560574 4.828610 3.573801 1.511518 7.357320 6.099230 2.521248 0.000000 3.222630 2.813742 3.363810 1.375009 3.803504 3.645066 5.237532 2.492209 4.034077 0.000000 3.202615 3.940325 2.720878 3.928848 1.370602 6.027840 3.631872 3.475508 2.469544 3.510149 0.000000 3.146456 4.923848 5.660131 1.383338 4.962295 5.198118 7.596637 2.477564 4.526141 2.405263 5.218654 0.000000 3.236262 4.609657 4.843367 4.590722 1.381908 6.751560 5.244012 4.285244 2.516763 4.431918 2.394436 5.485239 0.000000 4.405177 2.391414 4.071212 2.415022 4.872306 2.471986 5.644312 3.789092 5.268067 1.407823 4.586458 2.808342 5.209742 0.000000 4.380906 3.214840 2.371718 4.656024 2.420141 5.458482 2.483297 4.575325 3.775133 3.849792 1.403806 5.904949 2.813666 4.582086 0.000000 4.354941 4.734308 6.129586 2.409564 5.849702 4.480620 7.917734 3.770906 5.668324 2.798666 6.023257 1.399448 6.166938 2.448959 6.442166 0.000000 4.420404 4.063440 4.698354 5.275587 2.406665 6.314663 4.545198 5.251499 3.797664 4.762390 2.779583 6.191644 1.401946 5.269200 2.445546 6.633149 0.000000 4.876928 3.615281 5.461762 2.791522 5.814695 3.083690 7.050840 4.289067 5.986385 2.434049 5.762248 2.434403 6.046942 1.417476 5.877847 1.416529 6.219450 0.000000 4.894013 3.298879 3.618000 5.298312 2.797473 5.630522 3.149203 5.373813 4.298834 4.490805 2.423996 6.374874 2.443589 4.951704 1.416545 6.751041 1.418232 6.121534 0.000000 5.435738 1.271611 3.742921 3.756857 5.248755 1.365139 4.796031 4.951509 6.007422 2.479259 4.726423 4.314301 5.425663 1.520800 4.262138 3.875648 5.090078 2.605661 4.479339 0.000000 5.302311 3.117765 1.276534 5.032389 3.726178 5.036497 1.359309 5.093213 4.866545 4.011333 2.443948 6.322694 4.304047 4.618509 1.517817 6.755901 3.882334 6.024400 2.628062 4.060117 0.000000 2.083809 6.035379 5.405503 2.120958 4.224077 6.904762 7.476155 1.101313 3.198288 3.339298 4.500239 2.584027 5.220288 4.518719 5.652599 3.969034 6.274952 4.766176 6.461964 5.811640 6.120654 0.000000 2.159326 4.941912 3.695760 2.133767 3.189667 6.143246 5.761672 1.103651 2.637612 2.632427 3.000547 3.339764 4.409654 4.028053 4.113632 4.518031 5.265782 4.797779 5.146788 4.970580 4.421152 1.808647 0.000000 2.038916 6.375403 5.861207 4.385196 2.138622 8.204379 6.945856 3.362494 1.099356 4.947991 3.342758 5.131779 2.644469 6.093696 4.548494 6.259225 4.036616 6.682923 4.824697 6.849922 5.779583 3.850715 3.649001 0.000000 2.138881 6.066821 4.725620 3.996088 2.131363 7.831550 6.085234 2.708877 1.104280 4.450036 2.602380 5.051458 3.353075 5.793078 4.000566 6.276448 4.519396 6.596332 4.788804 6.510127 4.874625 3.241898 2.454765 1.811737 0.000000 3.357606 2.592495 2.299237 2.137602 3.333166 3.881863 4.246960 2.687844 3.786933 1.098302 2.697197 3.390987 4.117209 2.180263 2.965951 3.896181 4.351441 3.435847 3.844136 2.664333 2.979314 3.663070 2.400056 4.800489 4.039750 0.000000 3.269930 4.429245 2.461443 3.847649 2.117790 6.288307 3.839590 3.184325 2.624359 3.547193 1.092623 5.205187 3.369823 4.775203 2.171399 6.127523 3.871696 5.953686 3.422444 5.043554 2.609979 4.103852 2.414468 3.625921 2.336282 2.652735 0.000000 3.162602 5.956563 6.466223 2.118389 5.341269 6.286124 8.445937 2.619757 4.609744 3.369660 5.763439 1.092321 5.897485 3.898849 6.621556 2.193121 6.781807 3.444699 7.104463 5.399968 7.132369 2.303750 3.608898 5.065137 5.090161 4.252410 5.687108 0.000000 3.296027 5.441989 5.864009 4.947671 2.118059 7.460614 6.334522 4.581690 2.680352 5.028188 3.361300 5.635795 1.092457 5.772821 3.904208 6.343001 2.197920 6.405727 3.453584 6.146949 5.386777 5.375899 4.906713 2.376129 3.641030 4.895502 4.232187 5.890122 0.000000 5.137208 5.698679 7.217813 3.392328 6.787623 5.215875 8.989515 4.629889 6.509893 3.890846 7.057716 2.153634 7.028099 3.448640 7.495306 1.092519 7.522446 2.192385 7.733219 4.784556 7.840811 4.646250 5.455982 6.995660 7.145752 4.988068 7.171765 2.523169 7.086734 0.000000 5.222322 4.617454 5.676820 6.075139 3.388789 6.765622 5.296327 6.148623 4.665789 5.571203 3.871853 6.846741 2.153563 5.895447 3.444619 7.160296 1.092633 6.719922 2.191358 5.634007 4.799727 7.140081 6.265619 4.724564 5.464679 5.274743 4.963629 7.424599 2.525990 7.966597 0.000000 5.917763 3.979811 6.203304 3.886156 6.737342 2.895200 7.605759 5.382636 7.003482 3.434631 6.665696 3.423098 6.838057 2.190913 6.623929 2.176042 6.860875 1.094933 6.736193 2.869873 6.705546 5.839906 5.878689 7.664205 7.650167 4.354599 6.917310 4.352967 7.182103 2.523664 7.244133 0.000000 5.921764 3.323460 4.023815 6.092944 3.890617 5.549939 2.990811 6.326358 5.388871 5.132191 3.425743 7.118750 3.430712 5.352368 2.190419 7.326054 2.179238 6.525493 1.094156 4.582938 2.914391 7.424259 6.083599 5.901401 5.868339 4.502078 4.343863 7.925813 4.360133 8.289361 2.524650 6.996541 0.000000 7.082780 3.257625 5.312621 4.983455 7.269097 1.020654 6.402020 6.354109 7.862519 3.938410 6.725812 5.130178 7.487924 2.687501 6.292876 4.260884 7.170852 2.914957 6.548417 2.107349 5.839703 6.995015 6.419673 8.718379 8.312635 4.343315 6.886450 6.184156 8.141024 4.864877 7.639773 2.543247 6.533175 0.000000 7.492595 2.583894 4.941206 5.753627 7.096436 1.023017 5.388293 6.971554 7.993080 4.486448 6.436033 6.177994 7.151900 3.406786 5.663449 5.475212 6.528438 4.069402 5.725333 2.061849 5.135108 7.797764 6.904688 8.832162 8.457415 4.557562 6.753627 7.268949 7.913320 6.193269 6.903208 3.801161 5.450359 1.747937 0.000000 7.062195 4.284584 3.259786 7.013307 5.049386 6.178409 1.020570 7.077141 6.399558 5.942776 3.961322 8.252665 5.223983 6.323456 2.706959 8.570262 4.354172 7.702471 2.986206 5.425276 2.101710 8.128010 6.441315 7.132483 6.440625 4.987452 4.345716 9.083461 6.287600 9.628440 4.969720 8.226724 2.621444 7.100654 5.946093 0.000000 7.332369 4.190392 2.584857 6.812851 5.742151 5.594990 1.023273 6.989453 6.892596 5.659896 4.454726 8.051550 6.209362 5.978685 3.413736 8.310839 5.538433 7.380412 4.137626 5.052817 2.056698 7.965399 6.233971 7.796015 6.801976 4.679740 4.487834 8.930589 7.301039 9.376085 6.280290 7.879923 3.913559 6.389902 5.364892 1.749699 0.000000 C14H16N4O3(2+) 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 0 272.17479999999983 AuxInfo=1/0/N:16,17,18,19,12,13,10,11,8,9,14,15,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:37OO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s1s5;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s2s6s14;s3s7s15;s8;s8;s9;s9;s10;s11;s12;s13;s16;s17;s18;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3683923 0.2962280 0.2036458 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11352 LenP2D= 36489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.48D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -985.640629746393 -985.513575986803 0.127053759590 -985.489984341738 0.023591645066 -984.712219341171 0.777765000567 -984.712375091761 -0.000155750590 -985.288001684754 -0.575626592994 -985.604926602259 -0.316924917504 -985.906531619537 -0.301605017278 -985.977358526960 -0.070826907423 -985.970970820647 0.006387706313 -985.982038562286 -0.011067741639 -985.983189232335 -0.001150670049 -985.983373312184 -0.000184079849 -985.983404672463 -0.000031360279 -985.983410224753 -0.000005552290 -985.983411115574 -0.000000890821 -985.983411297316 -0.000000181742 -985.983411339130 -0.000000041814 -985.983411340937 -0.000000001807 -985.983411341018 -0.000000000080 -985.983411341093 -0.000000000075 -985.983411341 21 9.814826466970e+02 -5.669773927535e+03 1.997897287448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468204. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.35D+02 6.78D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.19D+02 2.83D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.63D-01 5.85D-02. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.73D-04 1.08D-03. 85 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.59D-08 1.34D-05. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.46D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 7.31D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 538 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.294 21.470 209.444 4.726 0.033 140.969 361.046 61.916 408.642 23.006 3.682 303.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3766.900S 2017-11-24T21:43:06.000+01:00 -19.06538 -18.97579 -18.97461 -14.37456 -14.37321 -14.25562 -14.25477 -10.27457 -10.27274 -10.25196 -10.25151 -10.24052 -10.23835 -10.23726 -10.23710 -10.20741 -10.20625 -10.20378 -10.20354 -10.19525 -10.19430 -1.25446 -1.21166 -1.19394 -1.18539 -1.18501 -1.06643 -1.06581 -1.04020 -1.03124 -0.99981 -0.99682 -0.96090 -0.90966 -0.89016 -0.88842 -0.85651 -0.84992 -0.80558 -0.79744 -0.77349 -0.77007 -0.74634 -0.74021 -0.73551 -0.72884 -0.72741 -0.72463 -0.71539 -0.70215 -0.68268 -0.68052 -0.67451 -0.66748 -0.66601 -0.65600 -0.64043 -0.62858 -0.62599 -0.61411 -0.60733 -0.59776 -0.59344 -0.58385 -0.58238 -0.56218 -0.54705 -0.54453 -0.52580 -0.52287 -0.51812 -0.46699 -0.46059 -0.44942 -0.44602 -0.37195 -0.36588 -0.34288 -0.33827 -0.26127 -0.25520 -0.22497 -0.20797 -0.20148 -0.19484 -0.19430 -0.17547 -0.16152 -0.15706 -0.15399 -0.14591 -0.14114 -0.13461 -0.13270 -0.12030 -0.11734 -0.11144 -0.10610 -0.10026 -0.09597 -0.08917 -0.07715 -0.07256 -0.06398 -0.05885 -0.04877 -0.04252 -0.03525 -0.02067 -0.01466 -0.00832 -0.00389 -0.00175 0.00064 0.01189 0.01915 0.02195 0.02711 0.02846 0.03518 0.04059 0.04627 0.05681 0.05879 0.06845 0.07267 0.07571 0.07996 0.08621 0.09529 0.10091 0.10642 0.10799 0.11515 0.12148 0.12498 0.13524 0.14293 0.14670 0.15245 0.16024 0.16498 0.17113 0.17977 0.18425 0.19063 0.20055 0.21281 0.21481 0.22170 0.24024 0.24333 0.26861 0.27310 0.27576 0.28256 0.29760 0.30782 0.31247 0.31991 0.33862 0.34421 0.34967 0.36321 0.36435 0.38917 0.40087 0.40557 0.42565 0.43025 0.46529 0.49764 0.52446 0.53972 0.55338 0.57243 0.58664 0.59208 0.60523 0.62537 0.63065 0.63871 0.64768 0.66090 0.66962 0.67295 0.68183 0.68394 0.70186 0.70753 0.72222 0.72590 0.72974 0.74347 0.75578 0.76521 0.77881 0.79197 0.82275 0.83010 0.83887 0.85568 0.87935 0.88391 0.90216 0.92138 0.92624 0.95852 0.98632 1.05168 1.06716 1.08231 1.12411 1.13810 1.16014 1.19006 1.23025 1.26872 1.43619 1.49569 1.51214 22.02353 22.03802 22.17917 22.19598 22.20094 22.25075 22.27827 22.28215 22.30597 22.31809 22.38411 22.39779 22.44736 22.45187 31.16955 31.17385 31.21431 31.22611 41.22126 41.32631 41.33126 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 37 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.190025 -0.266262 -0.280103 -0.074641 -0.058982 -0.590736 -0.590326 -0.280795 -0.302295 -0.206547 -0.276733 -0.092630 -0.106355 0.245516 0.265294 -0.151903 -0.152013 -0.228454 -0.209515 0.208514 0.229833 0.293341 0.258366 0.295626 0.277074 0.337465 0.337097 0.304769 0.304054 0.300818 0.297694 0.306741 0.305281 0.359276 0.385027 0.359008 0.387522 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.190025 -0.266262 -0.280103 -0.074641 -0.058982 0.153567 0.156205 0.270911 0.270405 0.130918 0.060364 0.212139 0.197700 0.245516 0.265294 0.148915 0.145681 0.078286 0.095766 0.208514 0.229833 2.00000 -5.32910290e-01 -9.56055961e-01 6.34453048e-01 1.86293745e+02 2.14696647e+01 2.09444127e+02 4.72643398e+00 3.26941617e-02 1.40968535e+02 -1.8211 -0.0005 -0.0002 0.0005 6.1775 8.5991 28.5773 36.7113 51.1679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4651 36.6778 51.1638 53.9179 70.8698 92.7081 110.4762 140.3344 147.2611 154.3729 167.3211 178.7033 260.2196 289.2262 308.7682 336.4260 353.9775 373.9342 387.7325 393.4872 418.6376 463.6729 472.4075 513.3752 523.8459 543.4013 547.4260 591.7820 595.1436 597.6480 615.8059 677.7800 686.0021 691.8565 696.2973 714.6101 724.3785 739.4864 743.4213 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