Gaussian 09 GINC-KIMIK2034 CBGUSER 000231884 EM64L-G09RevD.01 20-Dec-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 356.1604999999998 0 1 AuxInfo=1/0/N:25,26,19,20,21,22,23,24,14,15,17,18,16,12,13,10,11,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s1s14s15;s10s14;s11s15;s14;s15;s17;s18;s12s21;s13s22;s19s23;s20s24;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3279.inp" -scrdir="/scratch/" chk=000231884.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 000231884 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 17 18 19 19 20 20 21 21 22 22 23 24 25 26 16 10 11 10 11 12 13 12 13 17 18 23 24 16 17 19 16 18 20 21 22 25 27 26 28 23 29 24 30 25 26 31 32 1.2 1.2115 1.2115 1.2219 1.2219 1.2162 1.2162 1.2158 1.2158 1.4889 1.4888 1.4903 1.4903 1.5159 1.4076 1.3981 1.5159 1.4076 1.3981 1.401 1.401 1.398 1.1012 1.3981 1.1012 1.3998 1.1042 1.3998 1.1042 1.4016 1.4016 1.0998 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 3 3 5 6 6 8 7 7 9 16 16 17 16 16 18 1 1 14 10 10 14 11 11 15 14 14 25 15 15 26 17 17 23 18 18 24 12 12 21 13 13 22 19 19 23 20 20 24 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 17 17 5 18 18 8 23 23 9 24 24 17 19 19 18 20 20 14 15 15 14 21 21 15 22 22 25 27 27 26 28 28 23 29 29 24 30 30 21 25 25 22 26 26 23 31 31 24 32 32 125.7814 117.486 116.7143 125.78 117.4879 116.7138 126.1341 116.8766 116.9885 126.1338 116.8767 116.9887 122.4429 118.2649 119.2032 122.4462 118.2608 119.2041 122.5179 122.5151 114.967 121.7966 117.2255 120.9778 121.7951 117.2274 120.9774 120.6881 119.9829 119.3139 120.6874 119.983 119.3146 118.6285 120.8959 120.4749 118.6287 120.8943 120.4762 119.2572 119.4878 121.2545 119.2575 119.4875 121.2544 119.2403 120.7977 119.9612 119.2403 120.7979 119.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 3 3 5 5 6 6 8 8 7 7 9 9 17 17 19 19 16 16 19 19 16 16 17 17 18 18 20 20 16 16 20 20 16 16 18 18 10 10 14 14 11 11 15 15 14 14 27 27 15 15 28 28 17 17 29 29 18 18 30 30 12 12 21 21 13 13 22 22 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 14 21 14 21 15 22 15 22 21 25 21 25 22 26 22 26 1 15 1 15 10 21 10 21 25 27 25 27 1 14 1 14 11 22 11 22 26 28 26 28 23 29 23 29 24 30 24 30 23 31 23 31 24 32 24 32 12 25 12 25 13 26 13 26 19 31 19 31 20 32 20 32 -155.1921 24.713 26.2747 -153.8202 -155.2873 24.6196 26.1786 -153.9145 -178.8495 0.8784 1.4466 -178.8254 -178.8745 0.8549 1.4288 -178.8418 72.3382 -107.6455 -104.202 75.8144 3.9989 -175.9026 -179.4921 0.6063 176.6609 -1.9177 0.0057 -178.5728 72.3965 -107.6198 -104.1456 75.8381 3.999 -175.9045 -179.4903 0.6062 176.6619 -1.9204 0.0048 -178.5775 179.0381 -1.2708 -1.056 178.635 179.0377 -1.267 -1.0546 178.6407 -0.1446 -179.8226 178.4434 -1.2346 -0.144 -179.8205 178.4477 -1.2289 -179.3609 0.9161 0.9467 -178.7763 -179.3612 0.9143 0.9422 -178.7823 179.9522 -0.367 -0.3254 179.3554 179.9515 -0.3691 -0.3246 179.3547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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= 14196 NPrTT= 76030 LenC2= 11508 LenP2D= 36912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.35D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.00498 0.00529 0.00632 0.01024 0.01126 0.01569 0.01572 0.01650 0.01678 0.01688 0.01846 0.02048 0.02075 0.02083 0.02085 0.02092 0.02103 0.02104 0.02107 0.02116 0.02123 0.03939 0.04567 0.04915 0.08356 0.09554 0.09730 0.09883 0.14106 0.15772 0.15931 0.15993 0.16000 0.16005 0.16632 0.21259 0.22386 0.22457 0.23529 0.23680 0.24562 0.24769 0.24922 0.24963 0.24989 0.24995 0.24999 0.25000 0.25000 0.25002 0.25060 0.25182 0.25708 0.26013 0.27967 0.30859 0.30915 0.33007 0.33225 0.33360 0.33419 0.33466 0.33664 0.33702 0.33776 0.33816 0.34934 0.38001 0.41666 0.41888 0.43293 0.43586 0.44689 0.45469 0.45555 0.45752 0.45847 0.46737 0.47293 0.48118 0.59042 0.88398 0.94797 0.96479 0.97075 0.97212 0.97255 0.99290 1.00047 RFO step: Lambda= 0.00000000D+00. 1 2 0.00020151 0.00000002 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.36897 2.42280 2.42280 2.44512 2.44513 2.43407 2.43408 2.43352 2.43352 2.81127 2.81127 2.81888 2.81888 2.87567 2.68248 2.67692 2.87567 2.68246 2.67693 2.65405 2.65405 2.66396 2.06483 2.66395 2.06482 2.65769 2.06585 2.65771 2.06586 2.66422 2.66421 2.06578 2.06577 2.17714 2.06369 2.04184 2.17715 2.06366 2.04186 2.18026 2.05028 2.05264 2.18026 2.05029 2.05263 2.14343 2.07594 2.05588 2.14339 2.07599 2.05589 2.10728 2.10733 2.06858 2.09482 2.04460 2.14239 2.09481 2.04463 2.14238 2.11113 2.07503 2.09620 2.11115 2.07506 2.09615 2.04873 2.11959 2.11477 2.04872 2.11959 2.11478 2.06991 2.08055 2.13269 2.06991 2.08054 2.13271 2.07522 2.12187 2.08599 2.07519 2.12193 2.08596 -2.72274 0.47368 0.45151 -2.63525 -2.72212 0.47420 0.45220 -2.63467 -3.13261 0.01662 0.00948 -3.12448 -3.13289 0.01626 0.00903 -3.12500 1.06251 -2.07926 -1.94099 1.20043 0.21892 -2.98069 -3.05927 0.02430 3.00564 -0.09245 -0.00480 -3.10289 1.06133 -2.08009 -1.94229 1.19947 0.21908 -2.98042 -3.05898 0.02471 3.00547 -0.09254 -0.00508 -3.10309 3.06105 -0.06592 -0.02410 3.13212 3.06090 -0.06610 -0.02435 3.13183 -0.01346 -3.13960 3.08411 -0.04203 -0.01342 -3.13952 3.08406 -0.04204 -3.12915 0.00456 -0.00214 3.13157 -3.12925 0.00455 -0.00220 3.13160 -3.13577 -0.00931 0.01375 3.14021 -3.13557 -0.00914 0.01387 3.14029 0.00001 -0.00002 -0.00002 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0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 2.36901 2.42277 2.42276 2.44514 2.44515 2.43406 2.43407 2.43351 2.43351 2.81126 2.81126 2.81889 2.81889 2.87564 2.68249 2.67691 2.87563 2.68247 2.67692 2.65405 2.65404 2.66397 2.06483 2.66396 2.06482 2.65770 2.06585 2.65772 2.06585 2.66421 2.66420 2.06578 2.06577 2.17714 2.06372 2.04182 2.17715 2.06369 2.04183 2.18026 2.05028 2.05264 2.18027 2.05029 2.05263 2.14339 2.07599 2.05587 2.14334 2.07605 2.05588 2.10723 2.10728 2.06867 2.09481 2.04459 2.14240 2.09480 2.04462 2.14238 2.11114 2.07502 2.09620 2.11115 2.07506 2.09615 2.04871 2.11960 2.11477 2.04871 2.11961 2.11478 2.06991 2.08055 2.13270 2.06990 2.08054 2.13272 2.07522 2.12186 2.08601 2.07519 2.12192 2.08597 -2.72273 0.47374 0.45154 -2.63517 -2.72201 0.47436 0.45235 -2.63446 -3.13258 0.01665 0.00943 -3.12452 -3.13293 0.01622 0.00905 -3.12498 1.06245 -2.07932 -1.94104 1.20037 0.21899 -2.98067 -3.05920 0.02432 3.00561 -0.09249 -0.00481 -3.10291 1.06122 -2.08019 -1.94239 1.19938 0.21918 -2.98038 -3.05890 0.02473 3.00543 -0.09258 -0.00510 -3.10311 3.06099 -0.06595 -0.02411 3.13214 3.06082 -0.06614 -0.02437 3.13185 -0.01345 -3.13961 3.08412 -0.04203 -0.01342 -3.13953 3.08407 -0.04204 -3.12915 0.00456 -0.00217 3.13154 -3.12924 0.00455 -0.00223 3.13156 -3.13577 -0.00930 0.01375 3.14023 -3.13557 -0.00913 0.01387 3.14030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000696 0.000202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.082837e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 17 18 19 19 20 20 21 21 22 22 23 24 25 26 16 10 11 10 11 12 13 12 13 17 18 23 24 16 17 19 16 18 20 21 22 25 27 26 28 23 29 24 30 25 26 31 32 1.2536 1.2821 1.2821 1.2939 1.2939 1.2881 1.2881 1.2878 1.2878 1.4877 1.4877 1.4917 1.4917 1.5217 1.4195 1.4166 1.5217 1.4195 1.4166 1.4045 1.4045 1.4097 1.0927 1.4097 1.0927 1.4064 1.0932 1.4064 1.0932 1.4098 1.4098 1.0932 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 3 3 5 6 6 8 7 7 9 16 16 17 16 16 18 1 1 14 10 10 14 11 11 15 14 14 25 15 15 26 17 17 23 18 18 24 12 12 21 13 13 22 19 19 23 20 20 24 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 17 17 5 18 18 8 23 23 9 24 24 17 19 19 18 20 20 14 15 15 14 21 21 15 22 22 25 27 27 26 28 28 23 29 29 24 30 30 21 25 25 22 26 26 23 31 31 24 32 32 124.7411 118.2407 116.989 124.7418 118.2392 116.9897 124.9195 117.4727 117.6078 124.9199 117.4729 117.6072 122.8097 118.9426 117.7932 122.8072 118.9456 117.7936 120.7382 120.741 118.5208 120.0244 117.1469 122.7498 120.0236 117.1487 122.7491 120.9591 118.8905 120.1033 120.9598 118.8924 120.1005 117.3834 121.4438 121.1674 117.3831 121.4438 121.1677 118.5974 119.2067 122.1944 118.5968 119.2064 122.1953 118.9013 121.5742 119.5187 118.8998 121.5776 119.5167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 3 3 5 5 6 6 8 8 7 7 9 9 17 17 19 19 16 16 19 19 16 16 17 17 18 18 20 20 16 16 20 20 16 16 18 18 10 10 14 14 11 11 15 15 14 14 27 27 15 15 28 28 17 17 29 29 18 18 30 30 12 12 21 21 13 13 22 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 14 21 14 21 15 22 15 22 21 25 21 25 22 26 22 26 1 15 1 15 10 21 10 21 25 27 25 27 1 14 1 14 11 22 11 22 26 28 26 28 23 29 23 29 24 30 24 30 23 31 23 31 24 32 24 32 12 25 12 25 13 26 13 26 19 31 19 31 20 32 20 -156.0016 27.1401 25.8694 -150.9889 -155.966 27.1696 25.9089 -150.9555 -179.4852 0.9524 0.543 -179.0193 -179.5012 0.9318 0.5176 -179.0493 60.8774 -119.1326 -111.2105 68.7796 12.5431 -170.7812 -175.2833 1.3925 172.2103 -5.2971 -0.2749 -177.7823 60.81 -119.1801 -111.2852 68.7248 12.5522 -170.7655 -175.2668 1.4155 172.2007 -5.3021 -0.2912 -177.794 175.385 -3.7771 -1.3806 179.4573 175.3766 -3.7875 -1.3953 179.4405 -0.771 -179.8856 176.7063 -2.4082 -0.769 -179.8812 176.7039 -2.4084 -179.2874 0.2612 -0.1228 179.4258 -179.2927 0.2606 -0.1261 179.4272 -179.6663 -0.5332 0.7878 179.9209 -179.6547 -0.5238 0.7945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.1604999999998 AuxInfo=1/0/N:25,26,19,20,21,22,23,24,14,15,17,18,16,12,13,10,11,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s1s14s15;s10s14;s11s15;s14;s15;s17;s18;s12s21;s13s22;s19s23;s20s24;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321167 0.000000 4.322871 8.290716 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2.531055 6.620394 4.286615 2.556476 0.000000 1.200035 4.145160 4.145685 2.708838 2.708011 6.430935 6.430929 6.454840 6.454861 3.006620 3.006639 5.800287 5.800292 1.515867 1.515875 0.000000 3.195172 2.312883 6.486267 2.311979 4.683509 4.718487 7.802587 4.128857 8.263427 1.488869 5.281911 3.773174 7.435978 1.407582 3.572412 2.562896 0.000000 3.195548 6.486354 2.312886 4.684303 2.311958 7.802274 4.718496 8.263171 4.128872 5.282187 1.488841 7.435686 3.773184 3.572244 1.407573 2.562934 4.786230 0.000000 3.334874 4.710106 4.956480 4.205928 2.947391 4.130132 7.644031 4.725954 7.497454 3.800074 3.801011 3.778587 6.971506 1.398134 3.242755 2.501979 2.420013 3.817028 0.000000 3.334447 4.957439 4.710299 2.947708 4.205655 7.644381 4.130137 7.497767 4.725969 3.801651 3.800045 6.971816 3.778598 3.242908 1.398142 2.501940 3.817449 2.420024 4.113005 0.000000 4.483197 2.739514 7.504141 3.515820 5.566448 3.569193 8.791530 2.729819 9.270882 2.467389 6.297538 2.493912 8.459502 2.444179 4.793560 3.846985 1.400976 5.905091 2.810930 5.005036 0.000000 4.483455 7.504604 2.739236 5.567118 3.516110 8.791248 3.569198 9.270657 2.729824 6.297958 2.467396 8.459237 2.493915 4.793428 2.444172 3.847016 5.905178 1.400983 5.004603 2.810939 6.989099 0.000000 5.034138 4.126330 7.368111 4.685190 5.348541 2.310610 9.154364 2.311652 9.392169 3.754123 6.203219 1.490281 8.710821 2.796342 5.167563 4.310284 2.408638 6.029249 2.415257 5.585840 1.399834 7.107926 0.000000 5.034090 7.369071 4.126145 5.348973 4.685401 9.154392 2.310613 9.392206 2.311655 6.203821 3.754117 8.710826 1.490283 5.167550 2.796339 4.310288 6.029518 2.408643 5.585557 2.415269 7.108164 1.399830 7.391482 0.000000 4.581772 4.945758 6.211458 4.975167 4.192717 2.733437 8.637588 3.573396 8.577599 4.286761 5.101303 2.498375 8.038780 2.429917 4.541559 3.799854 2.798544 5.134656 1.398049 5.225137 2.441323 6.229629 1.401626 6.720853 0.000000 4.581437 6.212696 4.945778 4.192928 4.975150 8.637910 2.733440 8.577888 3.573410 5.102010 4.286744 8.039052 2.498385 4.541663 2.429917 3.799827 5.135071 2.798554 5.225037 1.398050 6.230066 2.441331 6.721089 1.401639 6.293410 0.000000 3.449308 5.679184 4.061732 4.915796 2.063511 4.796118 7.466545 5.695170 7.015497 4.696482 2.988873 4.658659 6.652667 2.169372 3.170944 2.693671 3.421527 3.323829 1.101179 4.268366 3.911821 4.497467 3.411676 5.310197 2.162083 5.230145 0.000000 3.448618 4.063017 5.679473 2.063467 4.915371 7.467111 4.796138 7.016022 5.695196 2.989652 4.696447 6.653191 4.658682 3.171206 2.169386 2.693601 3.324407 3.421540 4.268519 1.101185 4.498092 3.911838 5.310679 3.411700 5.230433 2.162096 4.681221 0.000000 5.286468 2.464863 8.552405 3.827451 6.638295 3.914541 9.448585 2.429323 10.108031 2.675818 7.343076 2.710735 9.226235 3.448126 5.680863 4.743680 2.184155 6.873644 3.914985 5.717226 1.104167 7.914917 2.178648 7.912606 3.441146 6.915486 5.015732 5.045981 0.000000 5.286884 8.552746 2.464292 6.639031 3.827900 9.448042 3.914577 10.107602 2.429349 7.343441 2.675823 9.225748 2.710763 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85909 0.98346 0.85270 1.34589 1.09767 0.94509 0.39519 0.15963 0.30568 1.13262 0.85888 0.98689 0.90789 1.07235 1.06212 1.20898 0.23797 0.33100 0.33229 1.13262 0.85888 0.98688 0.90790 1.07280 1.05995 1.21071 0.23823 0.33102 0.33204 1.13258 0.85893 0.97885 0.92197 0.97310 1.10653 1.27696 0.16337 0.36718 0.39826 1.13258 0.85893 0.97885 0.92201 0.97280 1.10361 1.28016 0.16316 0.36662 0.39902 1.13261 0.85891 0.98452 0.90534 1.31100 1.06592 0.97040 0.40770 0.32545 0.19950 1.13261 0.85891 0.98452 0.90534 1.31144 1.06754 0.96834 0.40777 0.32749 0.19739 1.13261 0.85891 0.98453 0.90596 1.12454 1.14071 1.08221 0.29684 0.36918 0.26466 1.13261 0.85891 0.98453 0.90596 1.12501 1.13723 1.08522 0.29693 0.36821 0.26554 1.15948 0.83053 0.89940 0.56650 0.96888 0.99484 1.02285 0.04055 0.27123 0.21056 1.15948 0.83053 0.89941 0.56645 0.96889 0.99438 1.02330 0.04057 0.27236 0.20938 1.15949 0.83052 0.90150 0.55208 1.01586 0.99770 0.97370 0.19803 0.25536 0.07767 1.15949 0.83052 0.90150 0.55209 1.01594 0.99761 0.97371 0.19791 0.25693 0.07621 1.17434 0.81375 0.76202 0.39835 0.88387 0.81650 0.91372 -0.06604 0.10671 -0.08649 1.17434 0.81375 0.76202 0.39834 0.88413 0.81484 0.91512 -0.06662 0.10946 -0.08875 1.17451 0.81365 0.78780 0.41231 0.92791 0.88738 0.68873 0.10090 0.05412 0.20752 1.17433 0.81376 0.75950 0.42331 0.93259 0.85151 0.80647 -0.12776 0.13574 0.00416 1.17433 0.81376 0.75949 0.42336 0.93270 0.85249 0.80541 -0.12818 0.13784 0.00255 1.17435 0.81394 0.75505 0.57201 0.91682 0.78972 0.92190 0.09592 0.13328 0.09347 1.17435 0.81394 0.75505 0.57206 0.91708 0.78852 0.92285 0.09557 0.13613 0.09102 1.17434 0.81391 0.75132 0.62263 0.90802 0.79142 0.92805 0.17885 0.20434 0.16332 1.17434 0.81391 0.75132 0.62267 0.90828 0.78974 0.92947 0.17897 0.20442 0.16313 1.17437 0.81389 0.76849 0.38040 0.81668 0.83147 0.93728 -0.01993 0.12534 -0.23647 1.17437 0.81389 0.76849 0.38042 0.81655 0.83103 0.93786 -0.02025 0.12929 -0.24016 1.17439 0.81395 0.75645 0.58839 0.88551 0.79442 0.93423 0.13112 0.19335 0.14685 1.17439 0.81395 0.75645 0.58841 0.88582 0.79178 0.93654 0.13108 0.19338 0.14687 0.50194 0.19775 0.50193 0.19765 0.49292 0.18037 0.49291 0.18035 0.50185 0.19917 0.50185 0.19916 0.0026 1.7279 0.0122 1.7280 -186.8012 -161.2636 -155.0925 0.0061 1.7842 -0.0434 -19.0821 6.4555 12.6266 0.0061 1.7842 -0.0434 -0.5143 -19.4064 0.4424 0.8612 -128.0801 -0.9213 -0.6536 14.7670 -0.2311 -44.8918 -11320.8453 -1541.6451 -2314.4962 7.1070 -327.6079 6.9198 4.0130 -74.4820 2.0600 -2108.0627 -2125.9846 -682.4174 0.3718 -103.7034 0.5088 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 0 356.1604999999998 AuxInfo=1/0/N:25,26,19,20,21,22,23,24,14,15,17,18,16,12,13,10,11,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s1s14s15;s10s14;s11s15;s14;s15;s17;s18;s12s21;s13s22;s19s23;s20s24;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.228993 0.000000 4.227647 8.319881 0.000000 2.998952 2.282245 6.688893 0.000000 2.998621 6.690303 2.282255 5.452693 0.000000 7.216113 6.363205 9.264893 7.081630 7.041421 0.000000 7.216311 9.263125 6.363381 7.040017 7.081469 11.303985 0.000000 7.093795 4.926750 10.047200 6.220790 7.841459 2.283943 11.544367 0.000000 7.093373 10.045881 4.926911 7.839778 6.220687 11.545755 2.283949 12.112518 0.000000 3.253328 1.282090 7.174624 1.293901 5.587073 6.088265 8.107485 5.061178 8.812047 0.000000 3.252443 7.175000 1.282089 5.586176 1.293906 8.108864 6.088283 8.813186 5.061206 6.003097 0.000000 6.478961 5.131240 9.042240 6.024139 6.817594 1.288056 10.841337 1.287763 11.234813 4.958603 7.828311 0.000000 6.478886 9.040785 5.131409 6.816073 6.024005 10.841930 1.288059 11.234115 1.287762 7.827097 4.958625 10.437658 0.000000 2.416047 3.631568 5.300221 2.836679 3.386432 5.036147 7.348641 5.040309 7.543162 2.518219 4.038574 4.311611 6.770603 0.000000 2.416079 5.299832 3.631440 3.385517 2.836824 7.348778 5.036137 7.542892 5.040271 4.038067 2.518199 6.770555 4.311588 2.615867 0.000000 1.253604 4.189594 4.189278 2.726155 2.726546 6.511279 6.511262 6.529253 6.529156 3.001582 3.001515 5.824287 5.824237 1.521740 1.521738 0.000000 3.150811 2.379470 6.642151 2.373691 4.753145 4.779627 8.161071 4.166189 8.642489 1.487659 5.399100 3.766927 7.749148 1.419507 3.724193 2.582948 0.000000 3.150384 6.641911 2.379451 4.752048 2.373704 8.161882 4.779634 8.642798 4.166170 5.398675 1.487659 7.749705 3.766925 3.724467 1.419495 2.582904 4.988300 0.000000 3.431515 4.792596 5.288062 4.218246 3.149821 4.184315 7.779749 4.807580 7.758735 3.797881 4.051596 3.791989 7.115234 1.416564 3.275991 2.531545 2.428347 4.024995 0.000000 3.432055 5.286940 4.792544 3.148883 4.218266 7.779106 4.184301 7.757398 4.807548 4.050580 3.797863 7.114305 3.791964 3.275590 1.416568 2.531585 4.024128 2.428346 4.057366 0.000000 4.439880 2.793969 7.735036 3.575811 5.673054 3.642176 9.251325 2.763242 9.778503 2.468256 6.480958 2.492266 8.882561 2.478816 4.970691 3.877702 1.404463 6.174188 2.840864 5.226622 0.000000 4.439512 7.734361 2.794094 5.671698 3.575722 9.252278 3.642187 9.778620 2.763222 6.480225 2.468277 8.883099 2.492269 4.970933 2.478794 3.877645 6.174026 1.404461 5.227651 2.840852 7.349719 0.000000 5.026352 4.191066 7.680923 4.722871 5.492424 2.378442 9.558189 2.379888 9.901810 3.749787 6.443938 1.491689 9.105927 2.819923 5.305208 4.333680 2.401546 6.314981 2.428176 5.710615 1.406390 7.480706 0.000000 5.026337 7.679723 4.191187 5.491023 4.722765 9.558562 2.378447 9.901145 2.379879 6.442870 3.749803 9.105828 1.491689 5.305211 2.819901 4.333641 6.314450 2.401549 5.711378 2.428149 7.480184 1.406400 7.731062 0.000000 4.645619 5.029731 6.590137 5.002549 4.393534 2.775313 8.897093 3.651467 8.984165 4.289105 5.389293 2.503042 8.314164 2.459369 4.628212 3.835182 2.804043 5.405727 1.409710 5.237665 2.465448 6.553361 1.409845 6.958357 0.000000 4.646011 6.588697 5.029792 4.392347 5.002490 8.896690 2.775305 8.982768 3.651458 5.388087 4.289117 8.313347 2.503033 4.627944 2.459376 3.835199 5.404877 2.804064 5.237973 1.409703 6.552344 2.465464 6.957746 1.409841 6.398241 0.000000 3.586282 5.746995 4.459820 4.902657 2.353366 4.845379 7.457150 5.778111 7.153765 4.679855 3.286074 4.673739 6.661627 2.167070 3.115832 2.709002 3.418498 3.479070 1.092663 4.092711 3.932750 4.635070 3.422212 5.308091 2.174015 5.101917 0.000000 3.587200 4.458427 5.746921 2.352859 4.902732 7.455766 4.845329 7.151696 5.778051 3.284888 4.679845 6.659977 4.673685 3.115106 2.167087 2.709101 3.477791 3.418501 4.092211 1.092655 4.633461 3.932730 5.306671 3.422164 5.100979 2.173973 4.405258 0.000000 5.204985 2.507472 8.741630 3.895521 6.713096 3.989250 9.976531 2.442776 10.656243 2.683192 7.494436 2.712119 9.699677 3.470476 5.864917 4.761518 2.183915 7.132255 3.934061 5.983455 1.093201 8.282519 2.182756 8.320975 3.456415 7.293896 5.025911 5.252805 0.000000 5.204402 8.741064 2.507692 6.711673 3.895418 9.977996 3.989262 10.656802 2.442755 7.493773 2.683235 9.700661 2.712125 5.865308 3.470460 4.761450 7.132266 2.183917 5.984737 3.934052 8.282794 1.093205 8.321863 2.182772 7.295287 3.456433 5.254663 5.025895 9.248482 0.000000 5.527476 6.094772 6.914202 6.074458 4.746845 2.431714 9.417341 3.976055 9.369382 5.381459 5.794315 2.699252 8.792989 3.457483 5.370055 4.717476 3.896912 5.955219 2.189996 6.022531 3.444362 7.031348 2.168268 7.506102 1.093165 7.072667 2.530476 5.987140 4.344213 7.668702 0.000000 5.528060 6.912433 6.094833 4.745795 6.074380 9.416542 2.431662 9.367427 3.976009 5.792955 5.381464 8.791738 2.699204 5.369682 3.457507 4.717529 5.954178 3.896927 6.022685 2.190022 7.030003 3.444359 7.505156 2.168240 7.072421 1.093161 5.987959 2.530474 7.666897 4.344204 7.758832 0.000000 0.3482936 0.1008691 0.0953113 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= 255 255 255 257 257 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 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= 14196 NPrTT= 76030 LenC2= 11379 LenP2D= 36385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 257 257 257 257 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1392.08825972756 -1392.29914179616 -0.210882068593 -1392.23435136539 0.064790430768 -1389.76796936721 2.466381998180 -1389.76793395108 0.000035416131 -1389.17006846649 0.597865484589 -1383.41080811445 5.759260352042 -1380.70473024926 2.706077865189 -1388.37572217194 -7.670991922680 -1392.24439352123 -3.868671349299 -1389.25733466914 2.987058852094 -1392.52973145921 -3.272396790066 -1392.66852744685 -0.138795987648 -1392.89365737624 -0.225129929389 -1392.93666386376 -0.043006487512 -1392.94868470112 -0.012020837361 -1392.95061535249 -0.001930651376 -1392.95170502281 -0.001089670315 -1392.95177304132 -0.000068018512 -1392.95179139551 -0.000018354192 -1392.95179173410 -0.000000338592 -1392.95180320354 -0.000011469434 -1392.95180936916 -0.000006165620 -1392.95181138469 -0.000002015538 -1392.95181185851 -0.000000473820 -1392.95181188667 -0.000000028155 -1392.95181189435 -0.000000007683 -1392.95181189514 -0.000000000782 -1392.95181189543 -0.000000000290 -1392.95181189538 0.000000000046 -1392.95181190 30 1.389530687124e+03 -7.790297218552e+03 2.743138557378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01167655e-03 6.79826693e-01 4.81038696e-03 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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000089621 -0.079961807 -0.000529078 -0.081654734 -0.022825858 0.050951872 0.081587217 -0.022146082 -0.051349374 0.087848226 -0.014441090 0.029012460 -0.087880748 -0.013978782 -0.029138723 -0.010523948 0.040228247 -0.089037873 0.010606860 0.038964091 0.089584295 -0.064835564 0.004573793 0.074694252 0.064849292 0.005473548 -0.074625219 -0.007329821 0.030680632 -0.068385819 0.007413200 0.029688057 0.068800653 0.062342653 -0.037211606 0.012869629 -0.062426085 -0.036890656 -0.013386576 0.007293736 -0.005503473 0.009886310 -0.007308640 -0.005345235 -0.009956913 0.000069449 0.068796025 0.000458401 -0.009163223 0.005502886 -0.011921490 0.009192577 0.005328381 0.012000002 0.004493344 0.004819899 -0.015497781 -0.004475089 0.004596529 0.015563554 -0.011851697 0.000544573 0.011360075 0.011849689 0.000689463 -0.011347493 0.009623456 -0.006247518 0.002208032 -0.009641964 -0.006198642 -0.002292419 -0.004692360 0.007485256 -0.010946473 0.004711255 0.007317065 0.011044102 -0.004922970 -0.000345041 0.006516100 0.004925444 -0.000264013 -0.006517751 0.004598607 -0.000161023 -0.004591345 -0.004599035 -0.000220026 0.004594802 -0.000319267 -0.001502797 0.004041534 0.000309760 -0.001444799 -0.004061748 0.089584295 0.034198195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1393.00949240473 -1393.00961210311 -0.000119698373 -1393.00959653331 0.000015569798 -1393.00961337001 -0.000016836701 -1393.00965259524 -0.000039225228 -1393.00963836110 0.000014234131 -1393.00965303806 -0.000014676958 -1393.00965350055 -0.000000462489 -1393.00965372655 -0.000000225998 -1393.00965374368 -0.000000017127 -1393.00965374754 -0.000000003864 -1393.00965374782 -0.000000000274 -1393.00965374785 -0.000000000035 -1393.00965374779 0.000000000060 -1393.00965375 14 1.387290086281e+03 -7.696852371837e+03 2.698119464434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V -18.848475 -18.848461 -18.847470 -18.847456 -18.837938 -18.837935 -18.837902 -18.837899 -18.822841 -14.257497 -14.257482 -14.248851 -14.248847 -10.066671 -10.033689 -10.033676 -10.026595 -10.026589 -10.006423 -10.006408 -9.994608 -9.994599 -9.989361 -9.989350 -9.984957 -9.984951 -1.158318 -1.158269 -1.148528 -1.148523 -1.022607 -1.003867 -1.003013 -0.994182 -0.994179 -0.881705 -0.879768 -0.812347 -0.809024 -0.788002 -0.778284 -0.719808 -0.703581 -0.702118 -0.693307 -0.623577 -0.619197 -0.610374 -0.576752 -0.568014 -0.548438 -0.533428 -0.524446 -0.520354 -0.515541 -0.511729 -0.509944 -0.507585 -0.507182 -0.503842 -0.503308 -0.484135 -0.481181 -0.468696 -0.464033 -0.459776 -0.457512 -0.450928 -0.430178 -0.421201 -0.412143 -0.402165 -0.396864 -0.396224 -0.379999 -0.320281 -0.317316 -0.317123 -0.313344 -0.312896 -0.305607 -0.303456 -0.302976 -0.302479 -0.299846 -0.292066 -0.291819 -0.282362 -0.282177 -0.275153 -0.275130 -0.268224 -0.186453 -0.182537 -0.176610 -0.175863 -0.137197 -0.108447 -0.107150 -0.097698 -0.076524 -0.003529 0.002951 0.025292 0.028648 0.034848 0.041408 0.067109 0.074570 0.084586 0.089655 0.099453 0.100908 0.110843 0.111822 0.115729 0.120109 0.126721 0.147898 0.150991 0.151322 0.162943 0.170791 0.171771 0.180225 0.182795 0.191760 0.200333 0.205066 0.212430 0.227702 0.240076 0.249410 0.253251 0.258775 0.265732 0.268849 0.274518 0.275829 0.277440 0.280193 0.285879 0.294390 0.300811 0.316246 0.323112 0.330109 0.333374 0.338293 0.339110 0.344592 0.346255 0.349453 0.359269 0.372282 0.377704 0.390655 0.391114 0.409618 0.409985 0.419883 0.439423 0.445447 0.450922 0.458969 0.464893 0.482977 0.490915 0.496775 0.502558 0.505777 0.512278 0.518469 0.526432 0.528183 0.536322 0.539410 0.540872 0.552379 0.565770 0.568525 0.594140 0.594938 0.614147 0.616511 0.620352 0.622379 0.632163 0.642410 0.648155 0.653296 0.655872 0.665536 0.674470 0.677473 0.695166 0.706886 0.707301 0.715254 0.734345 0.770161 0.781031 0.790834 0.791060 0.803045 0.805988 0.813427 0.830111 0.854513 0.868518 0.875939 0.881110 0.898179 0.911150 0.912085 0.922265 0.935869 0.963380 0.977098 0.983698 0.998427 1.018970 1.030955 1.074912 1.077476 1.108908 1.132546 1.199966 1.211233 1.249712 1.284300 1.291823 1.341213 1.345322 1.351974 1.399095 1.429629 1.514106 1.515946 1.539946 1.561589 1.641227 1.713766 1.716534 1.729617 1.743424 22.164203 22.314628 22.459525 22.501263 22.513515 22.517346 22.524568 22.605759 22.607104 22.635113 22.637678 22.705157 22.720260 31.280649 31.285503 31.312746 31.316312 41.409061 41.410528 41.412517 41.416800 41.482682 41.505711 41.509967 41.524809 41.527821 29.116426 29.116426 29.116290 29.116296 29.116344 29.116342 29.116793 29.116795 29.115986 22.046634 22.046641 22.046673 22.046684 15.955058 15.952614 15.953552 15.953839 15.954298 15.952138 15.953393 15.952127 15.952743 15.953660 15.954005 15.953715 15.953866 2.502372 2.503094 2.502826 2.502819 2.628493 2.820110 2.831896 2.818585 2.818587 1.625828 1.606274 1.883048 1.904003 1.773816 1.752812 1.911553 2.054105 2.038964 1.951306 1.635525 1.968231 1.689803 2.382514 2.230759 1.824322 2.442322 1.715980 1.790064 1.936423 1.834040 1.977595 1.735004 1.732779 1.870256 1.948489 2.449478 2.388962 2.202846 2.210633 1.626626 1.478117 1.879802 1.567454 1.696725 1.493947 1.499130 1.392163 1.481095 1.762698 1.523972 1.577114 1.601438 2.153101 2.215830 2.064437 2.392890 2.394943 2.313378 2.099695 2.399879 2.400956 2.490884 2.534272 2.593932 2.593676 2.391037 2.363608 2.420088 2.529583 2.539816 2.281850 1.672369 1.691721 2.118197 2.083624 2.907088 2.923171 1.966787 2.509458 3.353839 3.060085 2.001559 1.824830 2.044566 1.621677 2.290922 2.148899 1.955820 2.189976 1.914925 2.418583 2.222976 1.910729 2.000343 2.360288 2.717850 1.892723 2.530975 1.530982 2.584597 2.590520 2.230535 2.058969 1.472460 1.770075 2.338454 1.369587 1.399832 1.903559 1.849112 1.635433 1.757867 1.864738 1.826009 1.508536 1.944945 2.116131 1.942838 1.780033 1.783759 1.698351 2.686567 1.877926 2.742061 2.038388 2.067892 1.951041 1.770610 2.120594 1.994027 1.766247 1.862247 1.931539 2.694584 2.267183 2.311746 2.208470 1.966614 2.065694 2.565386 2.223325 2.163383 2.276790 2.526722 2.720599 2.109836 2.322160 2.100824 2.453476 3.156024 2.928469 3.126625 2.166424 2.486881 2.605518 2.115982 2.256636 2.351413 2.422308 2.491124 2.395083 2.458675 2.463296 2.504820 2.523702 2.498108 2.413340 2.246148 2.358348 2.431700 2.288880 2.294561 2.423327 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13261 0.85901 0.98672 0.87914 1.34374 1.06013 0.94106 0.41329 0.18053 0.31531 1.13279 0.85877 0.99655 0.93191 1.04546 1.02661 1.20550 0.26497 0.32779 0.36417 1.13279 0.85877 0.99655 0.93191 1.04572 1.02467 1.20718 0.26520 0.32779 0.36393 1.13276 0.85881 0.99000 0.94210 0.92248 1.12794 1.23605 0.18957 0.38927 0.40085 1.13276 0.85881 0.99000 0.94209 0.92244 1.12447 1.23954 0.18965 0.38832 0.40175 1.13278 0.85879 0.99442 0.92981 1.33948 1.00730 0.93403 0.43542 0.31881 0.23105 1.13278 0.85879 0.99442 0.92981 1.33994 1.00933 0.93153 0.43551 0.32107 0.22869 1.13278 0.85879 0.99466 0.93048 1.09703 1.12705 1.05638 0.30428 0.38221 0.29536 1.13278 0.85879 0.99466 0.93048 1.09739 1.12399 1.05908 0.30432 0.38175 0.29578 1.15965 0.83048 0.89322 0.65279 0.94493 0.97178 0.99462 0.05437 0.26531 0.20908 1.15965 0.83048 0.89322 0.65280 0.94496 0.97134 0.99502 0.05467 0.26664 0.20745 1.15966 0.83047 0.89528 0.64112 0.99122 0.96867 0.95062 0.17641 0.25430 0.10561 1.15966 0.83047 0.89528 0.64111 0.99128 0.96868 0.95055 0.17623 0.25683 0.10326 1.17437 0.81377 0.76007 0.43341 0.88737 0.81305 0.89468 -0.10423 0.10140 -0.04827 1.17437 0.81377 0.76007 0.43339 0.88755 0.81119 0.89636 -0.10457 0.10508 -0.05163 1.17459 0.81369 0.78678 0.43994 0.91769 0.86852 0.67531 0.07981 0.03854 0.22330 1.17437 0.81378 0.76055 0.43037 0.93942 0.83380 0.80149 -0.16315 0.13851 -0.00295 1.17437 0.81378 0.76055 0.43035 0.93953 0.83478 0.80040 -0.16349 0.14155 -0.00566 1.17438 0.81396 0.75637 0.57710 0.93001 0.78355 0.89891 0.10568 0.14188 0.10301 1.17438 0.81396 0.75637 0.57707 0.93025 0.78179 0.90042 0.10532 0.14449 0.10064 1.17435 0.81391 0.75383 0.62193 0.92836 0.78835 0.90746 0.17668 0.19432 0.15764 1.17435 0.81391 0.75383 0.62192 0.92861 0.78621 0.90935 0.17672 0.19465 0.15729 1.17440 0.81393 0.76896 0.38381 0.80698 0.84084 0.92287 -0.07799 0.10045 -0.17071 1.17440 0.81393 0.76897 0.38381 0.80686 0.84006 0.92375 -0.07834 0.10566 -0.17555 1.17440 0.81398 0.75862 0.58416 0.89524 0.80023 0.91075 0.11183 0.18887 0.15174 1.17440 0.81398 0.75862 0.58415 0.89551 0.79709 0.91364 0.11181 0.18920 0.15147 0.50700 0.20623 0.50700 0.20632 0.49561 0.16838 0.49561 0.16839 0.50307 0.19319 0.50307 0.19319 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 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H -0.111529 -0.154518 -0.154513 -0.189824 -0.189831 -0.181880 -0.181882 -0.179023 -0.179018 0.023780 0.023777 0.026643 0.026642 0.274383 0.274405 -0.018171 0.273806 0.273837 -0.284847 -0.284704 -0.516826 -0.516841 0.436450 0.436446 -0.389817 -0.389880 0.286772 0.286675 0.336015 0.336003 0.303737 0.303733 0.00000 5.50364501e-04 1.12542407e+00 7.71144566e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0014 2.8605 0.0196 2.8606 -193.4762 -161.0347 -156.6047 0.0396 0.7035 -0.0383 -23.1043 9.3372 13.7671 0.0396 0.7035 -0.0383 -0.5261 -3.5969 0.6495 0.9084 -117.3975 -0.9482 -0.7337 26.2039 -0.2485 -49.7668 -12952.9526 -1466.8921 -2223.6883 10.3680 -462.8011 7.7481 3.6127 -100.3132 1.6652 -2239.8536 -2262.1141 -656.8998 0.2428 -90.6990 1.2060 0 -1393.0096537 8.197E-9 8.977E-6 -17.1774794,6.94196,10.2355194,0.0294387,0.5230338,-0.028449 C01 [X(C13H6N4O9)] 0.0005504 1.1254241 0.0077114 @ -0.000000421 -0.000014616 0.000001397 0.000021129 0.000008314 -0.000007446 -0.000020857 0.000008226 0.000007830 0.000019255 0.000000759 0.000005873 -0.000016998 0.000002230 -0.000006753 0.000000210 -0.000007827 0.000008810 -0.000001934 -0.000002434 -0.000011478 0.000002997 -0.000002815 -0.000000868 -0.000004608 0.000001912 -0.000001735 -0.000040335 -0.000008899 0.000005647 0.000038266 -0.000011269 -0.000005690 -0.000007929 0.000012922 -0.000000290 0.000012110 0.000001774 0.000006394 0.000009704 -0.000007511 -0.000001506 -0.000012163 -0.000006369 0.000005973 0.000001488 0.000023214 -0.000001657 0.000005373 0.000000486 -0.000002092 -0.000003891 -0.000000045 0.000001895 -0.000004387 0.000001203 0.000000692 0.000004604 0.000002001 -0.000002188 -0.000008552 -0.000000874 0.000006698 0.000007747 -0.000000712 -0.000007765 0.000007900 -0.000003349 -0.000000061 -0.000009462 0.000000540 -0.000000657 -0.000005503 0.000000632 0.000000298 0.000006071 0.000002112 -0.000001030 -0.000000799 0.000000165 0.000001206 0.000001133 0.000000689 -0.000001241 0.000002561 0.000000174 0.000001313 -0.000002612 0.000000418 -0.000001224 0.000000439 -0.000000982 0.000001757 -0.000000534 -0.000000068 -0.000002099 356.1604999999998 AuxInfo=1/0/N:25,26,19,20,21,22,23,24,14,15,17,18,16,12,13,10,11,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s1s14s15;s10s14;s11s15;s14;s15;s17;s18;s12s21;s13s22;s19s23;s20s24;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000231884 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H6N4O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.1604999999998 0 1 AuxInfo=1/0/N:25,26,19,20,21,22,23,24,14,15,17,18,16,12,13,10,11,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s1s14s15;s10s14;s11s15;s14;s15;s17;s18;s12s21;s13s22;s19s23;s20s24;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4340.inp" -scrdir="/scratch/" chk=000231884-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 000231884 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000078 0.000019 0.014238 0.004587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.470682e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2218.4331803801 272 648 272 92 92 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 0 356.1604999999998 AuxInfo=1/0/N:25,26,19,20,21,22,23,24,14,15,17,18,16,12,13,10,11,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s1s14s15;s10s14;s11s15;s14;s15;s17;s18;s12s21;s13s22;s19s23;s20s24;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.228994 0.000000 4.227647 8.319882 0.000000 2.998952 2.282245 6.688893 0.000000 2.998621 6.690303 2.282256 5.452693 0.000000 7.216113 6.363205 9.264893 7.081630 7.041421 0.000000 7.216311 9.263125 6.363380 7.040017 7.081469 11.303984 0.000000 7.093795 4.926750 10.047200 6.220791 7.841459 2.283942 11.544367 0.000000 7.093372 10.045881 4.926910 7.839778 6.220688 11.545755 2.283949 12.112518 0.000000 3.253328 1.282090 7.174625 1.293901 5.587073 6.088264 8.107485 5.061178 8.812047 0.000000 3.252443 7.175000 1.282089 5.586176 1.293906 8.108863 6.088282 8.813186 5.061205 6.003097 0.000000 6.478961 5.131240 9.042240 6.024139 6.817594 1.288055 10.841337 1.287762 11.234813 4.958602 7.828311 0.000000 6.478885 9.040785 5.131408 6.816074 6.024005 10.841930 1.288059 11.234115 1.287762 7.827097 4.958625 10.437658 0.000000 2.416047 3.631568 5.300221 2.836679 3.386432 5.036147 7.348641 5.040309 7.543162 2.518219 4.038574 4.311611 6.770602 0.000000 2.416079 5.299832 3.631439 3.385517 2.836824 7.348778 5.036137 7.542893 5.040271 4.038067 2.518198 6.770555 4.311588 2.615867 0.000000 1.253604 4.189594 4.189278 2.726155 2.726546 6.511279 6.511262 6.529253 6.529157 3.001581 3.001515 5.824287 5.824237 1.521740 1.521738 0.000000 3.150811 2.379470 6.642152 2.373691 4.753145 4.779627 8.161071 4.166189 8.642489 1.487659 5.399100 3.766927 7.749148 1.419506 3.724193 2.582947 0.000000 3.150384 6.641911 2.379451 4.752048 2.373705 8.161883 4.779634 8.642798 4.166169 5.398675 1.487659 7.749706 3.766925 3.724468 1.419494 2.582905 4.988300 0.000000 3.431515 4.792596 5.288062 4.218246 3.149821 4.184315 7.779749 4.807580 7.758734 3.797881 4.051596 3.791989 7.115233 1.416564 3.275991 2.531546 2.428347 4.024995 0.000000 3.432055 5.286940 4.792544 3.148884 4.218266 7.779106 4.184300 7.757399 4.807548 4.050581 3.797863 7.114306 3.791964 3.275591 1.416568 2.531585 4.024128 2.428346 4.057366 0.000000 4.439881 2.793969 7.735037 3.575811 5.673054 3.642175 9.251325 2.763242 9.778504 2.468255 6.480958 2.492266 8.882561 2.478816 4.970691 3.877702 1.404464 6.174189 2.840865 5.226623 0.000000 4.439512 7.734361 2.794094 5.671698 3.575722 9.252278 3.642187 9.778620 2.763222 6.480225 2.468277 8.883099 2.492268 4.970933 2.478794 3.877645 6.174026 1.404460 5.227651 2.840852 7.349719 0.000000 5.026352 4.191066 7.680923 4.722871 5.492424 2.378442 9.558189 2.379888 9.901810 3.749786 6.443937 1.491690 9.105926 2.819923 5.305208 4.333679 2.401546 6.314981 2.428176 5.710615 1.406390 7.480706 0.000000 5.026338 7.679724 4.191187 5.491024 4.722766 9.558562 2.378447 9.901145 2.379879 6.442870 3.749802 9.105828 1.491688 5.305211 2.819901 4.333642 6.314450 2.401549 5.711378 2.428150 7.480184 1.406400 7.731062 0.000000 4.645619 5.029731 6.590137 5.002549 4.393534 2.775313 8.897093 3.651467 8.984165 4.289104 5.389293 2.503042 8.314163 2.459369 4.628212 3.835182 2.804043 5.405727 1.409709 5.237665 2.465448 6.553360 1.409845 6.958357 0.000000 4.646011 6.588697 5.029791 4.392347 5.002490 8.896690 2.775305 8.982768 3.651458 5.388087 4.289116 8.313348 2.503033 4.627945 2.459376 3.835199 5.404877 2.804063 5.237973 1.409703 6.552345 2.465464 6.957746 1.409841 6.398241 0.000000 3.586282 5.746995 4.459820 4.902658 2.353365 4.845379 7.457150 5.778112 7.153765 4.679855 3.286073 4.673740 6.661627 2.167070 3.115831 2.709002 3.418498 3.479070 1.092663 4.092711 3.932750 4.635069 3.422212 5.308091 2.174015 5.101917 0.000000 3.587199 4.458427 5.746920 2.352859 4.902732 7.455765 4.845329 7.151696 5.778051 3.284888 4.679844 6.659977 4.673685 3.115106 2.167087 2.709100 3.477790 3.418501 4.092210 1.092655 4.633461 3.932729 5.306670 3.422165 5.100978 2.173974 4.405257 0.000000 5.204985 2.507472 8.741630 3.895521 6.713095 3.989250 9.976531 2.442776 10.656243 2.683192 7.494436 2.712119 9.699677 3.470476 5.864917 4.761518 2.183915 7.132255 3.934061 5.983456 1.093201 8.282519 2.182757 8.320975 3.456415 7.293896 5.025912 5.252805 0.000000 5.204402 8.741064 2.507691 6.711674 3.895419 9.977997 3.989262 10.656803 2.442755 7.493774 2.683235 9.700662 2.712125 5.865309 3.470460 4.761451 7.132266 2.183917 5.984737 3.934053 8.282794 1.093206 8.321863 2.182772 7.295287 3.456433 5.254663 5.025895 9.248483 0.000000 5.527477 6.094772 6.914202 6.074458 4.746845 2.431714 9.417341 3.976055 9.369382 5.381459 5.794315 2.699253 8.792990 3.457484 5.370055 4.717476 3.896912 5.955220 2.189996 6.022532 3.444363 7.031348 2.168268 7.506103 1.093165 7.072668 2.530477 5.987140 4.344213 7.668702 0.000000 5.528059 6.912433 6.094832 4.745795 6.074380 9.416542 2.431662 9.367427 3.976009 5.792955 5.381463 8.791738 2.699203 5.369682 3.457506 4.717529 5.954178 3.896927 6.022685 2.190022 7.030003 3.444359 7.505156 2.168240 7.072420 1.093161 5.987959 2.530475 7.666897 4.344204 7.758832 0.000000 C13H6N4O9 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 0 356.1604999999998 AuxInfo=1/0/N:25,26,19,20,21,22,23,24,14,15,17,18,16,12,13,10,11,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s1s14s15;s10s14;s11s15;s14;s15;s17;s18;s12s21;s13s22;s19s23;s20s24;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3482936 0.1008691 0.0953113 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= 14196 NPrTT= 76030 LenC2= 11379 LenP2D= 36385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 255 256 257 257 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1392.05277538070 -1392.27287436755 -0.220098986853 -1391.48299790958 0.789876457968 -1390.04316313609 1.439834773495 -1392.88934790403 -2.846184767944 -1391.36817804165 1.521169862387 -1392.76356958486 -1.395391543211 -1392.86989650269 -0.106326917835 -1392.97502415625 -0.105127653561 -1393.00648225098 -0.031458094722 -1393.00809194422 -0.001609693247 -1393.00943657681 -0.001344632582 -1393.00957642137 -0.000139844565 -1393.00958487427 -0.000008452900 -1393.00966975500 -0.000084880728 -1393.00964088172 0.000028873279 -1393.00966969232 -0.000028810606 -1393.00967128496 -0.000001592635 -1393.00967136392 -0.000000078958 -1393.00967139960 -0.000000035684 -1393.00967142213 -0.000000022530 -1393.00967142521 -0.000000003084 -1393.00967142535 -0.000000000133 -1393.00967142538 -0.000000000028 -1393.00967142532 0.000000000053 -1393.00967143 25 1.387289933024e+03 -7.696852070011e+03 2.698119285182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680098. IVT= 244270 IEndB= 244270 NGot= 939524096 MDV= 250017071 LenX= 250017071 LenY= 249942646 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= 37128 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699445721. 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= 37128 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= 1.67D-14 1.01D-09 XBig12= 9.81D+02 1.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.67D-14 1.01D-09 XBig12= 1.76D+03 8.59D+00. 96 vectors produced by pass 2 Test12= 1.67D-14 1.01D-09 XBig12= 2.29D+00 1.91D-01. 96 vectors produced by pass 3 Test12= 1.67D-14 1.01D-09 XBig12= 3.35D-03 5.19D-03. 96 vectors produced by pass 4 Test12= 1.67D-14 1.01D-09 XBig12= 1.65D-06 1.16D-04. 41 vectors produced by pass 5 Test12= 1.67D-14 1.01D-09 XBig12= 2.25D-10 1.06D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.01D-09 XBig12= 4.32D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 524 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.595 -3.738 205.447 -0.019 -0.012 144.735 681.252 -64.217 552.587 -0.076 -0.052 322.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3428.100S 2017-12-20T22:45:31.000+01:00 -18.84848 -18.84847 -18.84748 -18.84746 -18.83794 -18.83793 -18.83790 -18.83790 -18.82284 -14.25750 -14.25748 -14.24885 -14.24885 -10.06667 -10.03369 -10.03368 -10.02659 -10.02659 -10.00642 -10.00641 -9.99461 -9.99460 -9.98936 -9.98935 -9.98496 -9.98495 -1.15832 -1.15827 -1.14853 -1.14852 -1.02261 -1.00387 -1.00302 -0.99418 -0.99418 -0.88171 -0.87977 -0.81235 -0.80902 -0.78800 -0.77828 -0.71981 -0.70358 -0.70212 -0.69331 -0.62358 -0.61920 -0.61038 -0.57675 -0.56802 -0.54844 -0.53343 -0.52445 -0.52036 -0.51554 -0.51173 -0.50994 -0.50759 -0.50718 -0.50384 -0.50331 -0.48414 -0.48118 -0.46870 -0.46403 -0.45978 -0.45751 -0.45093 -0.43018 -0.42120 -0.41214 -0.40217 -0.39687 -0.39622 -0.38000 -0.32028 -0.31732 -0.31712 -0.31335 -0.31290 -0.30561 -0.30346 -0.30298 -0.30248 -0.29985 -0.29207 -0.29182 -0.28237 -0.28218 -0.27515 -0.27513 -0.26822 -0.18645 -0.18254 -0.17661 -0.17586 -0.13720 -0.10845 -0.10715 -0.09770 -0.07652 -0.00354 0.00294 0.02529 0.02865 0.03485 0.04141 0.06710 0.07457 0.08458 0.08965 0.09945 0.10090 0.11085 0.11182 0.11573 0.12011 0.12672 0.14788 0.15098 0.15133 0.16294 0.17080 0.17177 0.18024 0.18279 0.19176 0.20033 0.20506 0.21238 0.22768 0.24007 0.24940 0.25324 0.25878 0.26573 0.26886 0.27452 0.27582 0.27743 0.28018 0.28587 0.29438 0.30081 0.31623 0.32309 0.33010 0.33336 0.33829 0.33910 0.34458 0.34624 0.34945 0.35927 0.37228 0.37770 0.39064 0.39111 0.40962 0.40999 0.41988 0.43942 0.44545 0.45093 0.45897 0.46490 0.48298 0.49091 0.49677 0.50256 0.50578 0.51228 0.51847 0.52643 0.52818 0.53632 0.53941 0.54087 0.55237 0.56577 0.56853 0.59413 0.59495 0.61414 0.61652 0.62036 0.62238 0.63216 0.64241 0.64816 0.65330 0.65587 0.66553 0.67447 0.67747 0.69517 0.70689 0.70730 0.71525 0.73434 0.77016 0.78103 0.79083 0.79106 0.80305 0.80599 0.81342 0.83011 0.85451 0.86853 0.87594 0.88111 0.89817 0.91113 0.91208 0.92226 0.93587 0.96338 0.97711 0.98369 0.99841 1.01897 1.03093 1.07490 1.07746 1.10893 1.13254 1.19996 1.21122 1.24970 1.28429 1.29181 1.34121 1.34532 1.35197 1.39909 1.42962 1.51410 1.51594 1.53994 1.56158 1.64123 1.71377 1.71654 1.72962 1.74343 22.16420 22.31463 22.45952 22.50126 22.51351 22.51734 22.52457 22.60576 22.60710 22.63511 22.63767 22.70516 22.72026 31.28065 31.28550 31.31274 31.31631 41.40906 41.41053 41.41252 41.41680 41.48268 41.50571 41.50997 41.52481 41.52782 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 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H -0.111555 -0.154509 -0.154503 -0.189831 -0.189840 -0.181878 -0.181881 -0.179019 -0.179016 0.023796 0.023789 0.026650 0.026648 0.274359 0.274387 -0.018142 0.273838 0.273855 -0.284884 -0.284756 -0.516845 -0.516856 0.436456 0.436474 -0.389796 -0.389874 0.286769 0.286683 0.336026 0.336017 0.303719 0.303719 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 20 21 22 23 24 25 26 O O O O O O O O O N N N N C C C C C C C C C C C C C -0.111555 -0.154509 -0.154503 -0.189831 -0.189840 -0.181878 -0.181881 -0.179019 -0.179016 0.023796 0.023789 0.026650 0.026648 0.274359 0.274387 -0.018142 0.273838 0.273855 0.001885 0.001927 -0.180819 -0.180839 0.436456 0.436474 -0.086077 -0.086155 0.00000 7.06483556e-04 -4.37956319e-04 -1.12537039e+00 3.20594638e+02 -3.73779602e+00 2.05446959e+02 -1.85001464e-02 -1.20466726e-02 1.44734948e+02 -0.0008 -0.0006 -0.0001 1.3680 2.4273 6.0005 23.5174 29.3676 34.7676 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 23.5082 29.3285 34.7640 51.2025 55.6922 64.3461 91.9480 93.1528 110.2020 119.1752 142.5924 147.7941 151.7133 168.9256 178.6125 218.5227 230.6879 271.3175 301.1060 304.4032 334.3179 345.0686 372.2864 403.5400 420.5147 432.6779 484.0898 484.9787 499.1399 515.5696 555.0208 578.6944 589.1828 641.2757 648.5327 648.9904 669.3160 670.4651 705.8243 706.0906 717.8470 724.5774 757.9853 759.6515 766.1678 781.4184 838.5307 868.8445 872.4133 877.9027 922.4045 955.0366 955.0769 1004.2177 1004.5474 1045.8217 1058.5164 1101.9605 1110.5924 1143.5606 1147.5325 1148.7486 1204.9406 1206.3704 1216.8604 1220.2085 1244.0510 1256.8304 1266.3367 1358.4886 1365.2319 1380.2588 1380.9775 1397.7998 1401.3245 1410.9677 1413.8519 1461.6036 1464.3976 1582.5792 1586.4347 1590.7607 1604.1113 1604.8703 3175.7701 3175.8785 3187.0095 3187.0445 3191.5314 3191.6004 13.6108 11.8613 9.5920 14.0925 15.4434 10.4363 10.9679 8.7129 12.6444 13.1613 11.8331 6.2091 6.2558 10.8890 15.0520 9.9543 9.8220 8.4017 8.8806 11.4459 12.7757 11.8424 8.1804 3.8990 3.9209 8.6065 7.4468 7.3088 9.0248 5.9575 6.7336 4.6741 5.9891 7.8862 8.8331 7.9017 8.2250 7.9994 5.4016 8.6775 7.3470 9.6773 11.6621 11.0548 5.1979 4.6950 4.8991 8.1091 1.7300 1.4704 5.4445 1.4827 1.4886 1.3778 1.3888 2.8113 1.8894 2.9744 5.6009 1.6306 1.4021 3.1813 10.0663 9.8613 9.7655 12.3914 3.1726 1.4096 1.6872 4.4772 5.2146 12.4054 11.7611 12.0531 11.2402 6.2316 6.2410 2.6883 2.7648 9.0110 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