Gaussian 09 GINC-KIMIK2024 CBGUSER 000074464 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.15739999999988 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,17,18,19,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:32O1O1O1NNNC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;;s7;s7;s8s9;s8s10;s8;s13;s4;s4;s1s5s14;s2s6s14;s3s5s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10948.inp" -scrdir="/scratch/" chk=000074464.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074464 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 0 0 0 2 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 18 19 7 15 16 17 19 31 18 19 32 9 10 11 12 13 11 20 12 21 22 23 14 24 17 18 25 26 27 28 29 30 1.2274 1.2275 1.2322 1.4104 1.4494 1.4493 1.3878 1.3933 1.0162 1.3878 1.3931 1.0164 1.3949 1.3948 1.3985 1.3986 1.447 1.395 1.0863 1.3949 1.0863 1.0876 1.0876 1.3401 1.089 1.4862 1.4862 1.0958 1.0959 1.095 1.0958 1.0959 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 17 17 19 18 18 19 4 4 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 8 8 14 13 13 17 4 4 4 25 25 26 4 4 4 28 28 29 1 1 5 2 2 6 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 19 31 31 19 32 32 9 10 10 12 13 13 11 20 20 12 21 21 9 22 22 10 23 23 14 24 24 17 18 18 25 26 27 26 27 27 28 29 30 29 30 30 5 14 14 6 14 14 5 6 6 120.4185 120.4224 119.156 127.6519 116.2095 116.1386 127.6592 116.1989 116.1418 120.0063 119.9992 119.9945 119.4804 120.2675 120.2521 120.0074 121.8523 118.1364 120.0026 121.8739 118.1191 120.2536 120.669 119.0772 120.2615 120.6578 119.0804 127.6668 112.5926 119.7406 118.7942 118.785 122.4208 111.1573 111.4691 110.7553 106.6822 107.4694 109.1377 111.1219 111.4982 110.7637 106.6453 107.4895 109.1511 123.313 123.1269 113.5601 123.315 123.128 113.557 122.4193 122.4298 115.1509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 7 7 7 16 16 16 7 7 7 15 15 15 19 19 31 31 17 17 31 31 19 19 32 32 18 18 32 32 4 4 10 10 4 4 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 20 20 7 7 21 21 8 8 24 24 13 13 18 18 13 13 17 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 9 10 9 10 25 26 27 25 26 27 28 29 30 28 29 30 1 14 1 14 3 6 3 6 2 14 2 14 3 5 3 5 11 20 11 20 12 21 12 21 9 22 9 22 10 23 10 23 14 24 14 24 8 22 8 22 8 23 8 23 17 18 17 18 1 5 1 5 2 6 2 6 30.0014 -149.9748 -150.6472 29.3766 161.1547 42.2752 -79.4453 -18.2048 -137.0843 101.1952 161.0145 42.1857 -79.5779 -19.626 -138.4548 99.7816 -179.8944 0.0521 0.0306 179.9771 179.8829 -0.0707 -0.0422 -179.9958 179.885 -0.0501 -0.0419 -179.977 -179.884 0.0696 0.0429 179.9965 -179.9717 0.7644 0.0045 -179.2594 179.9773 0.7529 0.0011 -179.2233 -0.0035 179.8342 179.9916 -0.1707 0.0091 179.8349 -179.986 -0.1601 -89.9445 90.0389 90.0505 -89.9661 -0.0033 -179.8435 179.2877 -0.5525 -0.0079 -179.8365 179.2453 -0.5833 179.9962 -0.0349 0.0139 179.9828 -0.1137 179.9396 179.9186 -0.0281 0.1242 -179.9405 -179.9081 0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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= 9870 NPrTT= 51159 LenC2= 8431 LenP2D= 27624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.19D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00633 0.01024 0.01152 0.01455 0.01474 0.01540 0.01668 0.01794 0.01817 0.01824 0.01874 0.01991 0.02116 0.02129 0.02148 0.02159 0.02184 0.02204 0.02314 0.02665 0.03196 0.03812 0.04132 0.04367 0.07253 0.07309 0.07504 0.07560 0.14668 0.14815 0.15947 0.15987 0.15994 0.15999 0.16001 0.16005 0.16015 0.16073 0.16107 0.16211 0.16456 0.20863 0.22012 0.22976 0.23263 0.23402 0.23507 0.24317 0.24908 0.24944 0.25015 0.25138 0.25695 0.27270 0.31280 0.32837 0.33710 0.34138 0.34148 0.34165 0.34238 0.34253 0.34513 0.34978 0.35071 0.35189 0.35434 0.35648 0.38282 0.38664 0.39478 0.41102 0.42348 0.43658 0.44218 0.44532 0.44956 0.44993 0.45459 0.45766 0.46875 0.47037 0.47312 0.47853 0.55944 0.84436 0.89970 0.92158 1.02494 RFO step: Lambda=-2.37542614D-07. 1 2 3 0.00169873 0.00000216 0.00000000 0.00000178 0.00000029 0.00000029 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 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 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 2.39610 2.40194 2.37976 2.62055 2.78383 2.78473 2.67246 2.64667 1.93477 2.68415 2.64722 1.93544 2.71762 2.71781 2.72099 2.71562 2.72347 2.63455 2.06540 2.63739 2.06608 2.07362 2.06623 2.65062 2.08501 2.82721 2.78619 2.07954 2.09272 2.09296 2.07963 2.09227 2.09235 2.10088 2.09988 2.08242 2.21910 2.03310 2.03098 2.23625 2.02056 2.02636 2.11567 2.11705 2.05047 2.03396 2.02083 2.22839 2.10124 2.10345 2.07850 2.12295 2.09487 2.06537 2.13981 2.07013 2.07325 2.11794 2.06349 2.10175 2.40083 1.96801 1.91434 1.98287 2.22558 2.07474 1.90908 1.94651 1.94718 1.88476 1.88507 1.88918 1.90888 1.94605 1.94635 1.88576 1.88584 1.88899 2.07095 2.17815 2.03409 2.04242 2.21870 2.02206 2.15247 2.15060 1.98011 0.00076 -3.14003 -3.13805 0.00435 3.13384 1.05015 -1.06484 -0.01051 -2.09420 2.07400 3.13725 1.05272 -1.06113 -0.00159 -2.08612 2.08322 3.13769 -0.00407 -0.00177 3.13966 -3.14135 0.00153 -0.00190 3.14099 3.13529 -0.00605 -0.00007 -3.14141 -3.13634 0.00397 -0.00099 3.13931 -3.14109 0.00081 -0.00028 -3.14156 3.14054 -0.00074 -0.00028 -3.14155 0.00024 3.14148 -3.14045 0.00080 -0.00079 3.14023 3.13977 -0.00239 3.14137 0.00052 0.00080 -3.14005 0.00029 -3.14095 3.14158 0.00034 0.00083 -3.14018 -3.14107 0.00110 -3.14087 0.00144 0.00000 -3.14088 0.00207 -3.13935 -3.14016 0.00160 0.00236 -3.13951 -3.13849 0.00282 -0.00005 0.00003 -0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 0.00003 0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00007 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00003 -0.00003 0.00006 -0.00005 -0.00003 0.00005 -0.00006 -0.00003 0.00006 0.00000 0.00013 -0.00003 -0.00013 -0.00013 -0.00002 -0.00008 -0.00005 0.00001 0.00011 0.00008 0.00003 -0.00027 -0.00005 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00007 0.00029 -0.00021 -0.00001 -0.00009 0.00009 -0.00009 0.00004 0.00005 -0.00015 0.00021 -0.00006 0.00000 -0.00001 0.00001 0.00004 -0.00011 0.00008 0.00007 -0.00003 -0.00004 -0.00002 -0.00014 0.00016 -0.00003 -0.00020 0.00022 -0.00004 0.00011 -0.00007 -0.00001 -0.00006 0.00007 -0.00002 -0.00001 -0.00013 0.00011 -0.00001 0.00007 -0.00005 0.00005 -0.00009 0.00003 -0.00001 0.00009 0.00009 -0.00006 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00032 -0.00023 -0.00068 -0.00059 0.00040 0.00028 0.00029 0.00075 0.00063 0.00064 0.00111 0.00109 0.00101 0.00076 0.00073 0.00065 0.00078 0.00067 0.00053 0.00042 0.00004 -0.00103 0.00030 -0.00078 0.00144 0.00150 0.00032 0.00038 -0.00121 -0.00013 -0.00009 0.00098 0.00018 0.00025 0.00009 0.00016 -0.00003 -0.00013 0.00005 -0.00004 0.00008 0.00015 0.00033 0.00040 0.00007 -0.00033 -0.00022 -0.00062 0.00068 0.00088 0.00096 0.00117 -0.00015 -0.00023 -0.00022 -0.00030 -0.00013 0.00027 -0.00004 0.00037 0.00055 0.00063 0.00035 0.00043 0.00077 0.00090 0.00070 0.00083 -0.00178 -0.00185 -0.00170 -0.00176 -0.00005 0.00003 -0.00002 -0.00017 0.00014 0.00001 0.00001 -0.00009 0.00001 -0.00014 0.00001 -0.00001 0.00006 -0.00015 0.00004 0.00004 0.00000 0.00002 0.00000 0.00007 0.00008 -0.00004 -0.00005 0.00004 -0.00004 0.00009 0.00002 -0.00003 0.00002 -0.00005 -0.00002 0.00005 -0.00005 0.00022 -0.00039 0.00017 0.00004 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00022 -0.00037 0.00015 0.00007 -0.00006 -0.00001 -0.00007 0.00004 0.00003 -0.00006 -0.00004 0.00011 -0.00005 -0.00003 0.00009 -0.00003 -0.00014 0.00018 0.00019 -0.00014 -0.00005 0.00012 -0.00007 -0.00005 -0.00002 0.00021 0.00000 -0.00004 -0.00014 -0.00003 0.00009 0.00014 -0.00003 0.00003 -0.00011 -0.00012 -0.00018 0.00021 -0.00003 0.00001 -0.00005 0.00004 0.00003 -0.00002 -0.00001 -0.00059 -0.00091 -0.00050 -0.00082 0.00205 0.00198 0.00186 0.00196 0.00189 0.00177 0.00228 0.00210 0.00218 0.00237 0.00219 0.00227 0.00158 0.00143 0.00056 0.00041 -0.00017 -0.00075 0.00085 0.00027 0.00248 0.00221 0.00021 -0.00006 -0.00180 -0.00122 0.00047 0.00105 -0.00036 -0.00035 -0.00005 -0.00005 0.00027 -0.00017 -0.00004 -0.00048 -0.00004 -0.00002 -0.00019 -0.00017 -0.00006 0.00095 0.00011 0.00112 -0.00004 -0.00039 -0.00021 -0.00056 0.00009 0.00008 0.00009 0.00007 0.00010 -0.00093 0.00053 -0.00050 -0.00010 -0.00018 0.00024 0.00017 -0.00052 -0.00036 -0.00045 -0.00030 -0.00152 -0.00122 -0.00160 -0.00130 -0.00003 0.00003 0.00001 -0.00015 0.00011 -0.00001 0.00007 -0.00014 -0.00002 -0.00009 -0.00004 -0.00004 0.00012 -0.00016 0.00017 0.00002 -0.00013 -0.00011 -0.00002 -0.00001 0.00003 -0.00003 0.00006 0.00012 -0.00001 -0.00018 -0.00004 -0.00004 0.00000 -0.00008 -0.00003 0.00003 -0.00008 0.00015 -0.00010 -0.00005 0.00003 -0.00013 0.00010 -0.00007 0.00002 0.00006 0.00007 -0.00016 0.00009 0.00007 -0.00007 0.00000 -0.00003 -0.00008 0.00011 0.00001 -0.00007 0.00006 -0.00007 -0.00017 0.00024 -0.00006 -0.00034 0.00040 0.00014 -0.00003 -0.00011 0.00011 -0.00013 0.00002 -0.00003 0.00019 -0.00013 0.00008 -0.00016 0.00004 0.00004 0.00019 -0.00013 0.00006 -0.00013 -0.00003 -0.00009 0.00014 -0.00005 0.00000 -0.00006 0.00006 0.00002 -0.00004 0.00003 -0.00091 -0.00114 -0.00118 -0.00141 0.00245 0.00225 0.00216 0.00271 0.00252 0.00242 0.00340 0.00318 0.00318 0.00314 0.00292 0.00292 0.00236 0.00210 0.00109 0.00083 -0.00013 -0.00179 0.00114 -0.00051 0.00392 0.00370 0.00053 0.00032 -0.00301 -0.00136 0.00038 0.00204 -0.00019 -0.00011 0.00003 0.00011 0.00024 -0.00030 0.00002 -0.00052 0.00004 0.00013 0.00014 0.00023 0.00001 0.00061 -0.00011 0.00050 0.00064 0.00050 0.00076 0.00061 -0.00006 -0.00015 -0.00014 -0.00023 -0.00004 -0.00065 0.00049 -0.00013 0.00045 0.00045 0.00059 0.00059 0.00026 0.00054 0.00025 0.00053 -0.00331 -0.00307 -0.00330 -0.00306 2.39607 2.40196 2.37976 2.62040 2.78395 2.78472 2.67253 2.64653 1.93475 2.68407 2.64717 1.93540 2.71774 2.71766 2.72116 2.71563 2.72333 2.63444 2.06539 2.63738 2.06612 2.07359 2.06629 2.65075 2.08499 2.82704 2.78615 2.07950 2.09272 2.09288 2.07960 2.09230 2.09227 2.10102 2.09978 2.08238 2.21913 2.03297 2.03108 2.23618 2.02058 2.02642 2.11574 2.11689 2.05056 2.03403 2.02076 2.22840 2.10121 2.10337 2.07861 2.12296 2.09480 2.06543 2.13974 2.06996 2.07349 2.11788 2.06315 2.10215 2.40098 1.96798 1.91423 1.98298 2.22545 2.07475 1.90904 1.94671 1.94706 1.88483 1.88492 1.88922 1.90892 1.94624 1.94623 1.88582 1.88571 1.88896 2.07086 2.17829 2.03404 2.04242 2.21865 2.02212 2.15249 2.15055 1.98014 -0.00016 -3.14117 -3.13923 0.00294 3.13629 1.05240 -1.06269 -0.00780 -2.09168 2.07642 3.14065 1.05590 -1.05794 0.00154 -2.08320 2.08614 3.14005 -0.00197 -0.00068 3.14049 -3.14148 -0.00026 -0.00075 3.14048 3.13921 -0.00234 0.00046 -3.14109 -3.13935 0.00261 -0.00061 3.14135 -3.14128 0.00070 -0.00024 -3.14145 3.14077 -0.00104 -0.00026 3.14111 0.00028 -3.14158 -3.14031 0.00103 -0.00078 3.14085 3.13966 -0.00190 -3.14118 0.00101 0.00156 -3.13944 0.00023 -3.14110 3.14144 0.00011 0.00080 -3.14083 -3.14058 0.00098 -3.14042 0.00189 0.00059 -3.14029 0.00233 -3.13881 -3.13991 0.00213 -0.00094 3.14061 3.14140 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000020 0.006877 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.544599e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 18 19 7 15 16 17 19 31 18 19 32 9 10 11 12 13 11 20 12 21 22 23 14 24 17 18 25 26 27 28 29 30 1.268 1.2711 1.2593 1.3867 1.4731 1.4736 1.4142 1.4006 1.0238 1.4204 1.4008 1.0242 1.4381 1.4382 1.4399 1.437 1.4412 1.3941 1.093 1.3956 1.0933 1.0973 1.0934 1.4026 1.1033 1.4961 1.4744 1.1004 1.1074 1.1075 1.1005 1.1072 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 7 7 15 17 17 19 18 18 19 4 4 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 8 8 14 13 13 17 4 4 4 25 25 26 4 4 4 28 28 29 1 1 5 2 2 6 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 19 31 31 19 32 32 9 10 10 12 13 13 11 20 20 12 21 21 9 22 22 10 23 23 14 24 24 17 18 18 25 26 27 26 27 27 28 29 30 29 30 30 5 14 14 6 14 14 5 6 6 120.3713 120.3144 119.3141 127.1453 116.4878 116.3668 128.1277 115.7694 116.102 121.219 121.2979 117.4831 116.5373 115.7851 127.6776 120.3922 120.5187 119.0891 121.6362 120.0271 118.3367 122.602 118.6098 118.7882 121.3492 118.2293 120.4214 137.5574 112.7589 109.6837 113.6101 127.5161 118.8737 109.3821 111.5269 111.5654 107.9886 108.0068 108.2418 109.3707 111.5004 111.5179 108.0464 108.0508 108.2311 118.6567 124.7988 116.5445 117.022 127.1224 115.8557 123.3276 123.2201 113.4522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 16 7 7 7 16 16 16 7 7 7 15 15 15 19 19 31 31 17 17 31 31 19 19 32 32 18 18 32 32 4 4 10 10 4 4 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 20 20 7 7 21 21 8 8 24 24 13 13 18 18 13 13 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 9 10 9 10 25 26 27 25 26 27 28 29 30 28 29 30 1 14 1 14 3 6 3 6 2 14 2 14 3 5 3 5 11 20 11 20 12 21 12 21 9 22 9 22 10 23 10 23 14 24 14 24 8 22 8 22 8 23 8 23 17 18 17 18 1 5 1 5 2 6 2 0.0434 -179.9103 -179.7973 0.249 179.5557 60.169 -61.0109 -0.602 -119.9887 118.8314 179.751 60.3166 -60.798 -0.0914 -119.5258 119.3596 179.7762 -0.233 -0.1014 179.8894 -179.9863 0.0877 -0.1086 179.9654 179.639 -0.3465 -0.0042 -179.9897 -179.6988 0.2273 -0.0566 179.8695 -179.9713 0.0463 -0.0158 -179.9983 179.9395 -0.0423 -0.0159 180.0022 0.0135 -180.0064 -179.9345 0.0456 -0.0454 179.922 179.8955 -0.1372 -180.0129 0.0296 0.0459 -179.9116 0.0166 -179.9634 179.9993 0.0193 0.0476 -179.919 -179.9702 0.0631 -179.9584 0.0823 0.0 -179.9593 0.1188 -179.8714 -179.9181 0.0918 0.1354 180.1193 180.178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15739999999988 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,17,18,19,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:32O1O1O1NNNC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;;s7;s7;s8s9;s8s10;s8;s13;s4;s4;s1s5s14;s2s6s14;s3s5s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770937 0.000000 4.605025 4.605146 0.000000 8.451085 5.357255 9.936940 0.000000 2.302917 4.065198 2.302272 8.913889 0.000000 4.064983 2.303110 2.302201 7.641806 2.351968 0.000000 7.041652 4.185975 8.686287 1.410389 7.546378 6.414183 0.000000 4.248315 2.667811 6.404566 4.207576 4.906115 4.322162 2.797187 0.000000 6.458484 3.861991 8.176450 2.429569 6.981709 5.961047 1.394931 2.422300 0.000000 6.459047 3.863966 8.177192 2.429377 6.981716 5.961355 1.394812 2.422442 2.415921 0.000000 5.096561 3.117048 7.047872 3.705385 5.686668 4.931831 2.416204 1.398511 1.394957 2.789855 0.000000 5.097290 3.119547 7.048824 3.705135 5.686740 4.932285 2.415984 1.398631 2.789661 1.394890 2.416030 0.000000 2.806321 2.806206 5.417137 5.654595 3.633514 3.633435 4.244206 1.447019 3.746795 3.746759 2.467734 2.467647 0.000000 2.389396 2.389511 4.077006 6.559655 2.404926 2.404897 5.172969 2.501955 4.651960 4.652355 3.377521 3.378095 1.340131 0.000000 9.288238 5.861606 10.422404 1.449410 9.581109 8.136707 2.481939 5.096924 2.912460 3.702793 4.284400 4.856306 6.509446 7.300681 0.000000 9.250562 6.393819 10.920760 1.449333 9.836879 8.644773 2.481921 5.097200 3.705298 2.909488 4.858457 4.282417 6.509716 7.478944 2.499643 0.000000 1.227395 3.733051 3.604792 7.985248 1.387778 2.837736 6.584238 3.825849 6.015443 6.015621 4.674991 4.675258 2.433834 1.486233 8.745117 8.862524 0.000000 3.732897 1.227545 3.604799 6.359062 2.837800 1.387825 5.083819 2.944198 4.642612 4.643259 3.602473 3.603367 2.433693 1.486204 6.937694 7.358074 2.605026 0.000000 3.607963 3.608006 1.232222 8.854267 1.393288 1.393079 7.564999 5.196879 7.048831 7.049130 5.882559 5.882999 4.184915 2.844784 9.402183 9.829262 2.495891 2.495825 0.000000 7.189665 4.592363 8.801771 2.690194 7.682875 6.628805 2.173749 3.393056 1.086285 3.412415 2.134265 3.875488 4.600756 5.443519 2.647019 4.047638 6.758451 5.382180 7.714360 0.000000 7.191254 4.581212 8.790831 2.690324 7.676226 6.616388 2.173908 3.393106 3.412617 1.086338 3.875720 2.134060 4.600480 5.439114 4.043932 2.641527 6.755444 5.371965 7.704087 4.331828 0.000000 4.921944 3.459893 6.884619 4.572948 5.509106 4.930430 3.395462 2.165698 2.145527 3.877312 1.087563 3.407807 2.700958 3.428089 4.925377 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13247 0.85920 0.97389 0.84442 1.32080 1.05907 1.01842 0.44018 0.19998 0.35664 1.13249 0.85914 0.97538 0.85445 1.11201 1.27222 1.00854 0.23963 0.37936 0.35342 1.13249 0.85920 0.97534 0.83944 1.12882 1.22502 1.04181 0.27749 0.36147 0.37170 1.15900 0.83130 0.79999 0.69580 0.95601 1.12320 1.04130 0.09630 0.29946 0.17950 1.15913 0.83108 0.83304 0.70776 1.01185 0.97836 1.15796 0.18888 0.05064 0.46357 1.15914 0.83106 0.83224 0.71442 0.97723 1.01227 1.15838 0.00873 0.22300 0.46624 1.17437 0.81405 0.76660 0.29341 0.83132 0.80842 0.95299 -0.07709 0.17407 -0.20110 1.17422 0.81390 0.75293 0.39507 0.89257 0.83590 0.92985 -0.09283 0.12348 -0.19342 1.17428 0.81405 0.74836 0.51797 0.91889 0.81102 0.92589 0.07794 0.24596 0.12336 1.17428 0.81405 0.74858 0.51741 0.91270 0.81611 0.92701 0.06747 0.24854 0.13006 1.17435 0.81398 0.75024 0.54892 0.91203 0.78761 0.93029 0.10250 0.22002 0.15033 1.17435 0.81398 0.75037 0.54815 0.91357 0.78928 0.92708 0.10017 0.23326 0.13991 1.17443 0.81373 0.76415 0.60594 0.95852 0.98560 0.64921 0.00248 0.17776 0.17292 1.17428 0.81392 0.75447 0.42223 0.92151 0.89911 0.83012 -0.04864 -0.09247 0.26573 1.17422 0.81440 0.73459 0.69576 0.93933 0.88491 0.88139 0.22411 0.17016 0.14818 1.17422 0.81439 0.73466 0.69512 0.88798 0.94280 0.87468 0.17968 0.22076 0.14376 1.17444 0.81396 0.79143 0.19452 0.90429 0.87544 0.74794 0.14765 0.04448 0.15550 1.17444 0.81389 0.78923 0.20968 0.85508 0.92216 0.75269 0.02194 0.15752 0.15075 1.17440 0.81444 0.79554 0.11311 0.87696 0.86685 0.78825 0.10753 0.16771 0.14664 0.51998 0.24143 0.51998 0.24084 0.52055 0.24489 0.52054 0.24475 0.51249 0.20753 0.51588 0.25734 0.51509 0.24002 0.51919 0.26010 0.51596 0.25708 0.51545 0.24385 0.51911 0.25867 0.48522 0.14740 0.48508 0.14864 3.7842 0.4953 0.0476 3.8168 -101.5216 -118.9569 -103.3043 4.5758 0.7377 -2.4339 6.4060 -11.0293 4.6233 4.5758 0.7377 -2.4339 153.5783 27.0829 -0.7386 17.6086 -17.0932 1.8481 -5.5144 -2.6528 1.5997 -3.1829 -7338.2660 -976.9793 -447.7486 447.4327 62.5804 -112.6842 5.5722 -6.2091 9.7186 -1610.9013 -1307.6400 -242.4286 -42.8846 -13.6974 -9.7202 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 0 246.15739999999988 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,17,18,19,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:32O1O1O1NNNC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;;s7;s7;s8s9;s8s10;s8;s13;s4;s4;s1s5s14;s2s6s14;s3s5s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886307 0.000000 4.649011 4.634167 0.000000 8.353603 6.576601 10.858747 0.000000 2.308149 4.103237 2.342118 9.350070 0.000000 4.080700 2.296428 2.341194 8.618988 2.342133 0.000000 6.987496 5.374271 9.523824 1.386734 7.968327 7.319215 0.000000 4.181631 3.344907 6.795935 4.284367 5.087874 4.755998 2.897645 0.000000 6.118264 5.615611 9.271040 2.461396 7.452061 7.234903 1.438103 2.485979 0.000000 6.623042 4.120360 8.507708 2.462438 7.204722 6.221997 1.438204 2.469769 2.458769 0.000000 4.724826 4.783022 8.024653 3.727865 6.111809 6.108460 2.457729 1.439884 1.394146 2.808095 0.000000 5.365008 2.908004 7.137300 3.740027 5.813939 4.879313 2.474253 1.437043 2.835272 1.395645 2.446894 0.000000 2.792180 3.097267 5.590739 5.719289 3.706718 3.795596 4.333073 1.441196 3.748677 3.834948 2.440428 2.583384 0.000000 2.451784 2.459959 4.196190 6.881314 2.475750 2.453146 5.503513 2.651039 5.092515 4.741916 3.828552 3.360053 1.402649 0.000000 8.994741 7.854265 11.946900 1.473142 10.263494 9.780107 2.481717 5.190814 2.877236 3.812648 4.271381 4.955847 6.561392 7.841759 0.000000 9.357692 6.829192 11.344798 1.473618 10.079705 9.031129 2.481428 5.183076 3.811929 2.877993 4.938811 4.273432 6.613138 7.611425 2.543103 0.000000 1.267961 3.766148 3.664893 8.142513 1.414204 2.816448 6.755810 3.858547 6.125095 6.142956 4.759870 4.788907 2.426247 1.496097 8.970765 8.983877 0.000000 3.746240 1.271050 3.676956 7.208117 2.840167 1.420393 5.900612 3.369819 5.835015 4.832212 4.757718 3.471854 2.580708 1.474386 8.359759 7.669972 2.557816 0.000000 3.632340 3.631434 1.259312 9.647931 1.400557 1.400846 8.301038 5.544896 8.015746 7.331656 6.765345 5.947830 4.331926 2.936914 10.709019 10.189937 2.520623 2.537104 0.000000 6.693311 6.683154 10.172560 2.722879 8.242914 8.214372 2.204334 3.463790 1.092965 3.460621 2.149377 3.928044 4.589590 5.976438 2.532999 4.191156 6.870611 6.833596 8.913331 0.000000 7.506873 4.333766 8.912582 2.716182 7.848495 6.579014 2.199431 3.446972 3.457765 1.093324 3.901287 2.142830 4.720288 5.444723 4.184156 2.525063 6.905638 5.264044 7.800992 4.380677 0.000000 4.267167 5.430025 8.098943 4.607962 5.998100 6.409087 3.445697 2.188723 2.149692 3.905407 1.097314 3.443290 2.613717 3.987495 4.895291 5.912865 4.590000 5.163434 6.852999 2.453958 4.998596 0.000000 5.443307 1.956276 6.451563 4.625273 5.441067 4.126685 3.465142 2.178771 3.928635 2.165352 3.437529 1.093401 2.840647 3.141925 5.931878 4.906704 4.637569 2.795727 5.332729 5.021337 2.468321 4.346987 0.000000 2.217089 4.152881 5.960819 6.152661 3.807371 4.494565 4.799753 2.127132 3.904056 4.592360 2.509937 3.490804 1.103337 2.056045 6.781273 7.213866 2.396593 3.466573 4.734839 4.533093 5.569988 2.194266 3.902715 0.000000 10.078031 8.684859 12.905567 2.111187 11.289731 10.696355 3.382588 6.203363 3.960784 4.573603 5.353249 5.826981 7.599264 8.847485 1.100446 2.571723 10.018668 9.279603 11.679334 3.620935 4.727881 5.995684 6.735549 7.862161 0.000000 8.822447 8.057169 11.980266 2.143304 10.209786 9.878244 2.815338 5.230182 2.862672 4.176710 4.186250 5.178437 6.527036 7.843745 1.107417 3.286421 8.887465 8.467223 10.735153 2.325138 4.672508 4.671870 6.191303 6.640935 1.786074 0.000000 8.833138 8.066264 11.990218 2.143878 10.220556 9.886907 2.821587 5.240619 2.873900 4.182078 4.198096 5.186377 6.537837 7.853962 1.107546 3.279835 8.898110 8.476551 10.744932 2.337689 4.675045 4.684573 6.198871 6.652347 1.786386 1.794686 0.000000 10.350464 7.928076 12.443480 2.111495 11.150610 10.131320 3.382456 6.198014 4.572871 3.961615 5.813171 5.356593 7.636700 8.677883 2.571696 1.100495 10.028535 8.767867 11.284770 4.735557 3.613122 6.718351 6.007190 8.177523 2.124470 3.348209 3.336189 0.000000 9.363676 6.537033 11.084004 2.143212 9.937211 8.763125 2.815311 5.220457 4.175563 2.866194 5.159107 4.186793 6.605101 7.502566 3.283099 1.107181 8.907999 7.442656 9.962485 4.677271 2.322824 6.171181 4.684462 7.284071 3.345825 4.164267 3.752039 1.786577 0.000000 9.371155 6.539332 11.089087 2.143464 9.943138 8.768436 2.818805 5.225507 4.179943 2.869550 5.164243 4.190780 6.610873 7.508313 3.282301 1.107227 8.914540 7.447187 9.968007 4.681309 2.324234 6.176682 4.687451 7.290477 3.338461 3.759543 4.160551 1.786664 1.794115 0.000000 2.486665 5.126053 2.550726 10.210486 1.023834 3.266841 8.824124 5.927339 8.205078 8.137072 6.833207 6.755679 4.504528 3.395973 11.053931 11.002362 2.083211 3.863976 2.069653 8.925698 8.821287 6.586161 6.437317 4.404674 12.101180 10.956573 10.967801 12.061919 10.881223 10.887298 0.000000 5.104286 2.452144 2.544901 9.016004 3.265398 1.024189 7.779706 5.426031 7.860632 6.566821 6.831477 5.305841 4.635385 3.369257 10.260650 9.272716 3.840600 2.081199 2.067320 8.883204 6.763658 7.236507 4.406462 5.425299 11.119827 10.413697 10.421865 10.369731 8.942700 8.947139 4.106917 0.000000 1.1222071 0.1462381 0.1295939 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= 207 207 207 207 207 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 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 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= 9870 NPrTT= 51159 LenC2= 8251 LenP2D= 26870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.48D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -891.533699795546 -891.627083310176 -0.093383514631 -891.836848711786 -0.209765401610 -890.806496942095 1.030351769692 -891.908691750233 -1.102194808138 -891.983996382977 -0.075304632744 -891.991954065832 -0.007957682854 -891.992553010418 -0.000598944587 -891.992577013400 -0.000024002982 -891.992581763153 -0.000004749753 -891.992694488426 -0.000112725273 -891.992694648134 -0.000000159708 -891.992694788110 -0.000000139975 -891.992694912381 -0.000000124271 -891.992694948633 -0.000000036252 -891.992694949335 -0.000000000702 -891.992694949358 -0.000000000023 -891.992694949382 -0.000000000025 -891.992694949 18 8.890652354182e+02 -4.789396832940e+03 1.654962219053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48883349e+00 1.94848978e-01 1.87327235e-02 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 8 8 7 7 7 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 -0.013138715 -0.046052928 -0.003921726 0.031565665 0.032850051 0.002722298 -0.029941754 0.020001439 0.001814112 -0.005090920 -0.002261958 -0.000069443 -0.010817074 -0.004813199 -0.000404426 -0.003150872 0.012228461 0.001089558 0.036822173 0.012691734 0.001045923 0.003939574 0.005354796 0.000709684 -0.011273586 0.000609839 -0.017265157 -0.008945910 -0.008671413 0.016762158 0.003574870 0.000049837 -0.008356917 0.003995432 -0.003622938 0.007749321 0.010583579 -0.025579477 -0.002381175 -0.010425986 0.009466756 0.001083457 0.001829001 -0.001399064 -0.003552662 0.000397034 0.002564502 0.003392421 0.021649626 0.034794336 0.002900856 -0.022396861 -0.031774007 -0.002689559 0.015736518 -0.009130235 -0.000835945 0.004871486 0.001800547 -0.003059289 0.004767087 0.001425532 0.003287428 -0.003899494 -0.000515825 -0.004214544 -0.003978166 -0.000694299 0.004077675 -0.011268013 -0.008396750 -0.000811537 0.004249728 0.000749053 0.003613180 -0.005654519 0.003488639 -0.002706163 0.003454296 -0.000530122 -0.012477580 0.004176923 0.001893704 -0.003401920 -0.002721762 -0.006134067 0.002596622 0.001903356 0.002381127 0.012684106 -0.008340042 -0.000554686 -0.000039307 -0.002472675 0.007780616 0.000658549 0.046052928 0.012138206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -892.039567757334 -892.039609992278 -0.000042234944 -892.039563706382 0.000046285896 -892.039560637820 0.000003068562 -892.039564362664 -0.000003724844 -892.039564297650 0.000000065013 -892.039564409714 -0.000000112063 -892.039564410776 -0.000000001062 -892.039564411051 -0.000000000275 -892.039564411147 -0.000000000096 -892.039564411142 0.000000000005 -892.039564411 11 8.878657984069e+02 -4.705558196837e+03 1.613738475976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752932 -18.751044 -18.746723 -14.059765 -14.051172 -14.050579 -10.049799 -10.025033 -10.020344 -9.974784 -9.955444 -9.954275 -9.935865 -9.933075 -9.926453 -9.925448 -9.920221 -9.916311 -9.911001 -0.990429 -0.959994 -0.957266 -0.899748 -0.876878 -0.838661 -0.790527 -0.745681 -0.704871 -0.701618 -0.679562 -0.649967 -0.618645 -0.595593 -0.590951 -0.563825 -0.544801 -0.515844 -0.506250 -0.492013 -0.462659 -0.450388 -0.442535 -0.430105 -0.425707 -0.418419 -0.408314 -0.397058 -0.390714 -0.386987 -0.380632 -0.368677 -0.367619 -0.364164 -0.361628 -0.361167 -0.349871 -0.346937 -0.338240 -0.302321 -0.296263 -0.248579 -0.246398 -0.244664 -0.242010 -0.240896 -0.230836 -0.206883 -0.191442 -0.116166 -0.049221 -0.043753 -0.037550 -0.001421 0.045063 0.059906 0.063209 0.073120 0.077223 0.080522 0.087491 0.109164 0.111098 0.112679 0.118594 0.118823 0.125773 0.143507 0.146507 0.158840 0.161009 0.162558 0.177558 0.182217 0.186149 0.192833 0.200215 0.208096 0.210995 0.220287 0.222828 0.226524 0.258308 0.266464 0.274549 0.280874 0.284838 0.298543 0.300918 0.301170 0.305962 0.306833 0.312018 0.313094 0.325036 0.327681 0.334354 0.339323 0.348003 0.357076 0.359369 0.363000 0.374743 0.385087 0.397707 0.399140 0.404441 0.409975 0.422800 0.431972 0.439541 0.443860 0.451598 0.460525 0.471392 0.490276 0.494320 0.499494 0.509429 0.519510 0.525330 0.560279 0.568151 0.586899 0.590011 0.595410 0.626969 0.643043 0.645251 0.654552 0.688885 0.707668 0.717201 0.732929 0.741763 0.764507 0.769039 0.770855 0.783966 0.804813 0.815948 0.822928 0.833307 0.849476 0.856216 0.877542 0.891053 0.919164 0.926706 0.950867 0.966587 0.993176 1.011211 1.015123 1.028885 1.033941 1.038466 1.051685 1.076615 1.078630 1.102756 1.109570 1.121535 1.132382 1.180407 1.182132 1.219645 1.285570 1.327241 1.340595 1.384237 1.401047 1.450075 1.469338 1.536685 1.632164 1.706888 1.794318 22.251770 22.373024 22.457374 22.500954 22.522369 22.545122 22.556133 22.562107 22.596063 22.662212 22.744096 22.767548 22.785036 31.439289 31.476224 31.519380 41.526792 41.540534 41.581409 29.117674 29.117050 29.117482 22.047174 22.043251 22.043287 15.959023 15.956922 15.956842 15.956832 15.957578 15.957590 15.953417 15.953346 15.954107 15.954149 15.953995 15.953954 15.953103 2.268100 2.535457 2.560290 1.843822 2.368861 2.223377 1.522025 1.651562 1.635549 1.514282 1.572226 1.647648 1.865976 1.768885 1.714526 1.421568 1.555895 1.495078 1.240262 1.485624 1.373602 1.621345 1.014345 1.266003 1.651615 1.242753 1.523285 1.481958 0.999542 1.829039 1.736624 2.036333 1.758487 1.521525 1.382961 1.629352 1.802908 1.126915 1.599511 1.473357 1.261899 1.943938 1.823536 2.382767 1.364432 1.814576 2.402414 2.479568 1.590523 1.716432 1.380470 2.213695 2.004135 1.945375 1.486352 1.145207 1.382647 1.247515 2.128470 1.299851 1.261976 1.828016 1.437252 1.320876 1.111392 1.054669 2.128585 1.217253 1.686448 1.892157 1.712293 1.407537 1.382928 2.010192 2.166991 1.559100 1.320985 1.345591 1.624812 1.673056 1.150754 1.810688 1.885809 1.319526 1.609570 1.918323 1.618413 1.744810 1.081918 1.881967 1.401694 1.770679 1.627293 1.208887 2.362508 1.955429 1.332218 1.342060 2.497668 1.717125 1.427705 2.012411 1.860019 2.542717 2.031555 1.435585 1.538480 2.036383 2.431820 2.130286 2.960253 1.530805 2.212025 1.618380 3.372232 2.139749 2.673971 2.689467 1.614199 2.538875 2.009939 2.252732 2.603602 2.893044 2.568692 2.136584 2.266066 2.215002 2.629539 1.925376 2.801652 2.596841 2.495549 2.583859 2.327159 2.398711 2.554051 2.689347 2.777700 2.856802 2.608643 2.922839 2.790828 2.731288 2.589889 2.622047 2.895256 2.735980 2.700929 2.846851 2.855162 2.841059 2.780651 2.869163 2.917602 2.517031 2.898555 2.805458 2.952655 2.554251 2.748727 2.809860 2.915341 2.945636 3.076992 2.687055 2.912051 2.663421 3.197946 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85918 0.97268 0.86207 1.31229 1.03422 1.02941 0.46395 0.34934 0.24950 1.13250 0.85920 0.96830 0.87377 1.18181 1.05635 1.14428 0.34717 0.37528 0.35042 1.13253 0.85918 0.97619 0.85073 1.05849 1.09768 1.22030 0.24720 0.39429 0.40427 1.15911 0.83117 0.81268 0.70555 0.95125 1.14364 0.98969 0.07535 0.35112 0.12327 1.15917 0.83108 0.83132 0.72285 0.99327 1.12165 1.01209 0.15107 0.39803 0.17049 1.15918 0.83107 0.83178 0.72472 0.96786 1.12513 1.03087 0.03370 0.42006 0.27094 1.17444 0.81404 0.76977 0.33669 0.83738 0.80382 0.91530 -0.08697 0.11636 -0.09274 1.17431 0.81390 0.75052 0.43687 0.90226 0.82561 0.89183 -0.11012 0.09956 -0.24442 1.17430 0.81406 0.74346 0.55868 0.93169 0.82429 0.88524 0.07541 0.23725 0.12424 1.17431 0.81404 0.74548 0.54893 0.92220 0.82280 0.89229 0.03838 0.25332 0.15360 1.17444 0.81390 0.75586 0.58189 0.93097 0.76803 0.89294 0.12058 0.22178 0.16360 1.17443 0.81382 0.75774 0.60914 0.94547 0.74715 0.90409 0.06871 0.19319 0.15484 1.17446 0.81375 0.75934 0.63633 0.92950 0.73172 0.91441 -0.07604 0.19902 0.18090 1.17425 0.81395 0.73902 0.48953 0.90371 0.86363 0.86990 -0.04527 0.19814 -0.03546 1.17425 0.81438 0.73408 0.70935 0.87848 0.93957 0.87026 0.17533 0.19996 0.14715 1.17425 0.81438 0.73417 0.71002 0.92857 0.92487 0.83482 0.20944 0.19031 0.12309 1.17454 0.81395 0.78836 0.25334 0.86825 0.76901 0.84688 0.11143 0.15289 0.08118 1.17454 0.81390 0.78701 0.26595 0.82147 0.77911 0.88372 0.02465 0.15491 0.13182 1.17446 0.81444 0.79452 0.13638 0.87126 0.79488 0.84012 0.07695 0.16620 0.19090 0.51717 0.23889 0.51709 0.23924 0.51502 0.25028 0.50030 0.17019 0.50710 0.23912 0.51273 0.26303 0.50997 0.24558 0.50990 0.24575 0.51284 0.26417 0.50985 0.24366 0.50984 0.24376 0.48190 0.15559 0.48215 0.15720 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 O O N N N 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 -0.265160 -0.289056 -0.240844 -0.142821 -0.391020 -0.395314 0.411906 0.459682 -0.368624 -0.365341 -0.423973 -0.368571 -0.263371 0.028579 -0.642808 -0.643922 0.140173 0.162937 0.139882 0.243942 0.243677 0.234699 0.329503 0.253775 0.224239 0.244454 0.244347 0.222982 0.246486 0.246400 0.362509 0.360654 0.00000 4.14882091e+00 9.89220562e-02 -1.75052818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.5452 0.2514 -0.4449 10.5576 -89.5194 -113.3294 -112.9202 1.9136 1.4046 0.3035 15.7369 -8.0730 -7.6639 1.9136 1.4046 0.3035 402.8499 -9.9533 -4.6924 -4.7538 -5.4707 -47.8589 33.5533 1.1787 0.1593 23.0122 -8353.8298 -357.7850 -1043.3281 155.1755 644.6198 -80.1016 -222.3858 173.2644 -218.6160 -1525.3893 -1624.0503 -236.2237 -33.2657 68.3692 -64.4582 0 -892.0395644 4.411E-9 3.746E-5 11.6999982,-6.0021006,-5.6978976,1.4227191,1.0442567,0.2256726 C01 [X(C13H13N3O3)] 4.1488209 0.0989221 -0.1750528 @ -0.000016298 0.000074408 0.000016026 0.000032004 -0.000054072 0.000042592 0.000015906 -0.000079331 0.000043337 -0.000050030 -0.000017513 0.000015048 -0.000014464 -0.000053912 0.000106709 0.000049334 0.000083630 -0.000050205 -0.000003968 0.000052157 0.000059063 -0.000004139 0.000003747 -0.000002038 -0.000027296 0.000008431 -0.000038898 0.000053942 -0.000034092 -0.000035341 0.000012785 -0.000051634 -0.000036864 0.000009668 0.000032903 0.000042062 0.000033848 0.000013471 0.000018668 -0.000025743 -0.000011692 -0.000011832 0.000013638 -0.000007814 -0.000019365 -0.000014829 0.000005017 -0.000026500 0.000049195 -0.000099445 -0.000013099 -0.000105300 0.000012648 -0.000002412 -0.000017066 0.000132726 -0.000121625 -0.000000153 -0.000007455 0.000001854 0.000003146 0.000020179 0.000005244 -0.000006545 0.000006277 0.000014078 -0.000018083 -0.000022412 -0.000020587 0.000006655 0.000011510 -0.000001859 -0.000001012 -0.000001547 -0.000003384 0.000007521 -0.000003385 0.000004590 0.000003021 0.000009597 0.000002322 -0.000001895 0.000006894 0.000004155 0.000001827 0.000007885 0.000002270 -0.000000490 -0.000005685 0.000005196 0.000007806 -0.000012748 -0.000004834 0.000007018 -0.000018740 0.000005631 246.15739999999988 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,17,18,19,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:32O1O1O1NNNC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;;s7;s7;s8s9;s8s10;s8;s13;s4;s4;s1s5s14;s2s6s14;s3s5s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000074464 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,17,18,19,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:32O1O1O1NNNC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;;s7;s7;s8s9;s8s10;s8;s13;s4;s4;s1s5s14;s2s6s14;s3s5s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19301.inp" -scrdir="/scratch/" chk=000074464-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074464 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 0 0 0 2 2 2 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 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| 0.000139 0.000049 0.014569 0.004934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.221056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.9143730784 216 508 216 68 68 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 0 246.15739999999988 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,17,18,19,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:32O1O1O1NNNC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;;s7;s7;s8s9;s8s10;s8;s13;s4;s4;s1s5s14;s2s6s14;s3s5s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886307 0.000000 4.649011 4.634168 0.000000 8.353603 6.576601 10.858746 0.000000 2.308149 4.103237 2.342118 9.350070 0.000000 4.080700 2.296428 2.341194 8.618988 2.342133 0.000000 6.987496 5.374270 9.523824 1.386734 7.968327 7.319215 0.000000 4.181631 3.344907 6.795935 4.284367 5.087875 4.755998 2.897645 0.000000 6.118264 5.615611 9.271039 2.461396 7.452061 7.234903 1.438103 2.485978 0.000000 6.623042 4.120360 8.507708 2.462438 7.204722 6.221997 1.438205 2.469769 2.458770 0.000000 4.724826 4.783021 8.024653 3.727864 6.111809 6.108460 2.457728 1.439883 1.394145 2.808094 0.000000 5.365008 2.908003 7.137300 3.740027 5.813939 4.879313 2.474253 1.437043 2.835271 1.395645 2.446894 0.000000 2.792180 3.097267 5.590739 5.719288 3.706718 3.795596 4.333073 1.441196 3.748676 3.834948 2.440428 2.583385 0.000000 2.451784 2.459959 4.196190 6.881313 2.475750 2.453146 5.503513 2.651039 5.092514 4.741916 3.828551 3.360053 1.402649 0.000000 8.994741 7.854264 11.946899 1.473142 10.263494 9.780107 2.481717 5.190813 2.877235 3.812649 4.271380 4.955846 6.561392 7.841758 0.000000 9.357692 6.829192 11.344798 1.473618 10.079706 9.031129 2.481428 5.183076 3.811929 2.877993 4.938810 4.273432 6.613138 7.611425 2.543103 0.000000 1.267961 3.766148 3.664894 8.142513 1.414204 2.816447 6.755809 3.858547 6.125094 6.142955 4.759869 4.788907 2.426246 1.496096 8.970764 8.983877 0.000000 3.746240 1.271050 3.676956 7.208116 2.840168 1.420394 5.900612 3.369820 5.835015 4.832212 4.757718 3.471854 2.580708 1.474387 8.359759 7.669972 2.557816 0.000000 3.632340 3.631435 1.259312 9.647931 1.400557 1.400846 8.301039 5.544897 8.015746 7.331656 6.765345 5.947831 4.331926 2.936915 10.709019 10.189938 2.520624 2.537105 0.000000 6.693312 6.683154 10.172561 2.722879 8.242915 8.214372 2.204334 3.463790 1.092965 3.460621 2.149377 3.928044 4.589590 5.976438 2.532998 4.191156 6.870611 6.833596 8.913332 0.000000 7.506872 4.333765 8.912581 2.716182 7.848495 6.579014 2.199431 3.446972 3.457765 1.093323 3.901286 2.142829 4.720287 5.444722 4.184156 2.525063 6.905637 5.264043 7.800992 4.380677 0.000000 4.267167 5.430025 8.098943 4.607962 5.998100 6.409086 3.445697 2.188723 2.149693 3.905408 1.097315 3.443290 2.613716 3.987495 4.895291 5.912865 4.590000 5.163434 6.852999 2.453959 4.998596 0.000000 5.443307 1.956276 6.451563 4.625273 5.441067 4.126685 3.465143 2.178771 3.928635 2.165352 3.437528 1.093401 2.840647 3.141924 5.931878 4.906705 4.637568 2.795727 5.332730 5.021338 2.468321 4.346987 0.000000 2.217089 4.152881 5.960819 6.152661 3.807371 4.494565 4.799753 2.127133 3.904057 4.592360 2.509937 3.490805 1.103338 2.056045 6.781273 7.213867 2.396592 3.466574 4.734840 4.533094 5.569988 2.194266 3.902715 0.000000 10.078031 8.684858 12.905567 2.111187 11.289731 10.696355 3.382587 6.203363 3.960783 4.573603 5.353249 5.826981 7.599264 8.847485 1.100446 2.571723 10.018667 9.279603 11.679334 3.620934 4.727881 5.995683 6.735549 7.862161 0.000000 8.822446 8.057168 11.980265 2.143304 10.209786 9.878244 2.815338 5.230181 2.862671 4.176710 4.186249 5.178437 6.527035 7.843744 1.107417 3.286421 8.887464 8.467222 10.735153 2.325137 4.672508 4.671870 6.191303 6.640935 1.786074 0.000000 8.833138 8.066264 11.990218 2.143879 10.220556 9.886907 2.821587 5.240618 2.873900 4.182078 4.198095 5.186377 6.537837 7.853962 1.107547 3.279836 8.898110 8.476551 10.744932 2.337688 4.675045 4.684573 6.198871 6.652347 1.786386 1.794686 0.000000 10.350464 7.928075 12.443480 2.111495 11.150610 10.131321 3.382456 6.198014 4.572871 3.961615 5.813171 5.356593 7.636700 8.677883 2.571696 1.100495 10.028535 8.767866 11.284770 4.735557 3.613122 6.718351 6.007191 8.177524 2.124470 3.348210 3.336190 0.000000 9.363676 6.537033 11.084004 2.143213 9.937211 8.763125 2.815312 5.220457 4.175563 2.866194 5.159107 4.186793 6.605101 7.502566 3.283099 1.107181 8.907999 7.442656 9.962485 4.677271 2.322825 6.171182 4.684462 7.284072 3.345826 4.164267 3.752039 1.786577 0.000000 9.371155 6.539332 11.089087 2.143463 9.943138 8.768437 2.818806 5.225508 4.179943 2.869550 5.164243 4.190780 6.610873 7.508313 3.282302 1.107226 8.914540 7.447187 9.968008 4.681309 2.324235 6.176683 4.687451 7.290478 3.338461 3.759543 4.160551 1.786664 1.794115 0.000000 2.486665 5.126053 2.550726 10.210486 1.023833 3.266840 8.824124 5.927339 8.205078 8.137072 6.833207 6.755679 4.504528 3.395973 11.053930 11.002362 2.083211 3.863976 2.069652 8.925699 8.821286 6.586161 6.437316 4.404674 12.101180 10.956572 10.967801 12.061919 10.881223 10.887298 0.000000 5.104285 2.452144 2.544901 9.016003 3.265398 1.024189 7.779706 5.426031 7.860631 6.566821 6.831477 5.305840 4.635384 3.369257 10.260649 9.272716 3.840599 2.081198 2.067320 8.883204 6.763658 7.236506 4.406461 5.425298 11.119827 10.413697 10.421864 10.369730 8.942700 8.947139 4.106916 0.000000 C13H13N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,17,18,19,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:32O1O1O1NNNC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;;s7;s7;s8s9;s8s10;s8;s13;s4;s4;s1s5s14;s2s6s14;s3s5s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1222072 0.1462381 0.1295939 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= 9870 NPrTT= 51159 LenC2= 8251 LenP2D= 26870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.48D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -891.609382856881 -891.684515909732 -0.075133052851 -891.879735646455 -0.195219736723 -890.825904990714 1.053830655741 -891.955758889495 -1.129853898781 -892.023772963961 -0.068014074466 -892.038491773682 -0.014718809720 -892.039570905604 -0.001079131922 -892.039644941972 -0.000074036368 -892.039651085494 -0.000006143522 -892.039561838584 0.000089246910 -892.039560558441 0.000001280143 -892.039562182582 -0.000001624141 -892.039562168071 0.000000014511 -892.039562192928 -0.000000024857 -892.039562193689 -0.000000000761 -892.039562193932 -0.000000000243 -892.039562193986 -0.000000000055 -892.039562193964 0.000000000022 -892.039562194 19 8.878656728467e+02 -4.705557771463e+03 1.613738163343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753434. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 2.54D+03 4.71D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 5.91D+02 5.50D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 3.22D+00 2.48D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 3.26D-03 7.20D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.19D-06 1.56D-04. 18 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 9.29D-11 9.60D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.14D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.226 1.679 171.237 -0.023 0.016 77.089 1003.814 15.815 370.661 -0.002 0.137 117.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1886.700S Tue Jun 6 16:44:39 2017 -18.75293 -18.75106 -18.74672 -14.05975 -14.05118 -14.05058 -10.04980 -10.02505 -10.02034 -9.97478 -9.95544 -9.95429 -9.93587 -9.93308 -9.92646 -9.92545 -9.92023 -9.91631 -9.91100 -0.99043 -0.96000 -0.95727 -0.89975 -0.87688 -0.83867 -0.79052 -0.74568 -0.70487 -0.70162 -0.67956 -0.64997 -0.61865 -0.59560 -0.59095 -0.56382 -0.54480 -0.51585 -0.50625 -0.49201 -0.46266 -0.45039 -0.44254 -0.43011 -0.42571 -0.41842 -0.40832 -0.39706 -0.39072 -0.38699 -0.38063 -0.36868 -0.36762 -0.36417 -0.36163 -0.36117 -0.34987 -0.34694 -0.33824 -0.30232 -0.29626 -0.24858 -0.24640 -0.24467 -0.24201 -0.24090 -0.23084 -0.20689 -0.19144 -0.11617 -0.04921 -0.04376 -0.03755 -0.00143 0.04507 0.05990 0.06320 0.07312 0.07722 0.08050 0.08748 0.10915 0.11106 0.11268 0.11856 0.11879 0.12576 0.14350 0.14648 0.15882 0.16099 0.16255 0.17752 0.18219 0.18614 0.19282 0.20011 0.20812 0.21098 0.22027 0.22268 0.22651 0.25826 0.26632 0.27450 0.28085 0.28481 0.29853 0.30089 0.30114 0.30588 0.30683 0.31203 0.31303 0.32501 0.32769 0.33436 0.33934 0.34799 0.35706 0.35939 0.36301 0.37466 0.38508 0.39771 0.39911 0.40448 0.40995 0.42278 0.43198 0.43953 0.44385 0.45161 0.46054 0.47138 0.49028 0.49427 0.49950 0.50941 0.51951 0.52530 0.56033 0.56815 0.58689 0.59001 0.59542 0.62696 0.64301 0.64524 0.65463 0.68889 0.70767 0.71720 0.73287 0.74177 0.76448 0.76903 0.77083 0.78396 0.80482 0.81590 0.82294 0.83328 0.84946 0.85623 0.87754 0.89106 0.91907 0.92662 0.95083 0.96654 0.99314 1.01119 1.01509 1.02878 1.03394 1.03843 1.05167 1.07659 1.07862 1.10277 1.10953 1.12151 1.13230 1.18038 1.18214 1.21966 1.28556 1.32722 1.34057 1.38422 1.40102 1.45002 1.46929 1.53672 1.63214 1.70689 1.79430 22.25176 22.37302 22.45736 22.50095 22.52236 22.54512 22.55612 22.56210 22.59606 22.66220 22.74409 22.76754 22.78503 31.43928 31.47622 31.51939 41.52679 41.54053 41.58140 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 O O N N N 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 -0.265153 -0.288924 -0.240810 -0.142833 -0.391043 -0.395132 0.412147 0.459424 -0.368561 -0.365349 -0.424039 -0.368425 -0.263306 0.028748 -0.642669 -0.644170 0.140153 0.162537 0.139724 0.243913 0.243688 0.234744 0.329488 0.253750 0.224222 0.244405 0.244301 0.223021 0.246530 0.246447 0.362518 0.360651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C C C C C C C C -0.265153 -0.288924 -0.240810 -0.142833 -0.028525 -0.034481 0.412147 0.459424 -0.124647 -0.121661 -0.189295 -0.038937 -0.009556 0.028748 0.070260 0.071828 0.140153 0.162537 0.139724 0.00000 -4.15246361e+00 -1.01275928e-01 2.19201599e-03 4.50225946e+02 1.67899214e+00 1.71237468e+02 -2.27088717e-02 1.64061433e-02 7.70890113e+01 -8.2275 -6.2344 -0.0006 -0.0004 0.0007 7.0321 26.2223 39.4082 60.0584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0603 39.3088 60.0180 82.9707 87.9537 121.0975 149.3954 154.8274 164.3322 182.5141 183.8039 205.7304 250.5261 278.8015 341.0121 362.9400 393.9017 401.9719 409.2596 459.8918 467.6662 496.7389 503.2874 535.6534 553.7641 601.8692 635.2559 638.1749 646.5930 684.4438 718.8853 734.3677 751.8995 755.2061 782.5618 790.0016 809.4211 847.3550 866.9219 937.7229 958.2823 992.8935 1002.6138 1009.2428 1032.7308 1052.2100 1058.7879 1098.9765 1111.7680 1139.5364 1164.4342 1188.3996 1209.3021 1237.2433 1249.9533 1309.2144 1341.9278 1359.7259 1360.6256 1368.8177 1381.1473 1389.1149 1428.0964 1433.3315 1455.1188 1465.1237 1466.1538 1479.2690 1487.9820 1500.9623 1521.4528 1530.8259 1552.8232 1591.6425 1631.8078 1636.4408 1672.5887 2958.9369 2965.7961 3031.4827 3036.3959 3060.8541 3106.5166 3117.1336 3126.1450 3147.4176 3167.5211 3171.0097 3537.1360 3541.8003 5.6402 3.9083 4.1888 2.5307 5.6132 1.3432 3.2720 5.9446 10.8277 1.2837 6.4528 5.9494 3.2601 4.2001 5.3161 12.1730 5.1141 7.2229 3.1529 3.3950 4.0446 8.8192 4.5122 2.3320 5.1136 8.3571 7.0726 2.2380 6.5184 2.2130 4.9767 1.9521 3.1293 2.6199 5.8413 4.1662 1.3635 1.5759 5.9765 3.1189 1.3383 3.0816 3.3509 1.4481 1.3004 1.5709 4.5747 1.2368 1.3371 1.6832 1.6927 5.6049 1.5087 1.8387 2.6771 2.1604 1.6585 2.2151 1.7815 2.5092 4.9676 4.7584 1.3195 1.5444 1.2559 1.0402 2.8725 1.0452 1.2036 1.1682 3.0710 3.7597 5.8430 5.7559 6.3399 6.0773 5.4897 1.0364 1.0384 1.1006 1.1024 1.0854 1.0977 1.0955 1.0893 1.0917 1.0933 1.0945 1.0767 1.0776 0.0023 0.0036 0.0089 0.0103 0.0256 0.0116 0.0430 0.0840 0.1723 0.0252 0.1284 0.1484 0.1206 0.1924 0.3642 0.9448 0.4675 0.6876 0.3111 0.4231 0.5212 1.2821 0.6734 0.3942 0.9239 1.7836 1.6816 0.5370 1.6057 0.6108 1.5154 0.6203 1.0424 0.8804 2.1076 1.5320 0.5263 0.6666 2.6464 1.6159 0.7241 1.7899 1.9846 0.8690 0.8171 1.0247 3.0216 0.8801 0.9738 1.2877 1.3523 4.6638 1.2999 1.6583 2.4643 2.1818 1.7596 2.4129 1.9432 2.7700 5.5832 5.4098 1.5855 1.8694 1.5667 1.3156 3.6381 1.3475 1.5701 1.5506 4.1884 5.1911 8.3010 8.5911 9.9465 9.5887 9.0485 5.3461 5.3815 5.9593 5.9884 5.9913 6.2414 6.2717 6.2720 6.3716 6.4630 6.4840 7.9369 7.9642 0.9997 0.1199 0.0013 0.1810 0.2784 3.1612 3.4233 0.0885 6.4088 0.0073 0.2946 2.7330 3.6249 3.5443 0.8405 26.7936 18.8859 0.4377 1.9909 1.2527 12.1170 29.1055 64.1984 22.7304 4.0951 0.5003 3.0721 1.0221 6.9107 42.1172 5.5653 2.6001 44.1351 48.0168 1.8966 131.1920 25.6751 63.3972 13.6737 38.7254 0.4107 0.1656 0.4959 8.5292 4.5782 20.6904 8.1397 0.0332 0.8984 30.3518 22.5887 39.7066 490.0859 23.9041 26.2016 177.8715 77.9236 15.4499 98.0082 312.2899 102.1490 148.0207 104.0414 369.9492 53.7292 0.2071 37.3555 25.8084 25.0352 19.7354 881.3054 201.7150 555.8466 378.1664 71.5949 581.5001 691.2241 78.2420 139.1227 15.4335 47.0789 2.7630 3.3611 41.4729 4.5094 26.2936 13.3715 31.7860 78.7120 90.0228 8 8 8 7 7 7 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 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 0.29 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.31 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.25 0.00 0.00 -0.13 0.00 0.00 0.48 -0.17 0.03 0.31 0.17 -0.03 0.31 0.00 0.00 0.06 0.03 -0.06 -0.03 -0.03 0.06 -0.03 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 -0.06 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