Gaussian 09 GINC-KIMIK2072 CBGUSER 000250365 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13719999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,5,6,7,8,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12984.inp" -scrdir="/scratch/" chk=000250365.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250365 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 10 5 6 9 7 8 10 10 28 29 7 16 17 8 18 19 20 21 22 23 11 12 13 24 14 25 15 26 15 27 30 1.223 1.4966 1.4959 1.431 1.4938 1.496 1.429 1.4148 1.0153 1.0074 1.538 1.1121 1.1162 1.5391 1.1154 1.1142 1.1184 1.1135 1.113 1.1152 1.4159 1.411 1.3922 1.0875 1.3968 1.085 1.3999 1.0901 1.3961 1.09 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 10 10 28 2 2 2 7 7 16 2 2 2 8 8 18 3 3 3 5 5 20 3 3 3 6 6 22 2 2 11 1 1 3 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 9 9 8 10 10 28 29 29 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 11 12 12 3 4 4 13 24 24 14 25 25 15 26 26 15 27 27 14 30 30 112.711 116.7543 116.4877 113.5307 114.8364 118.5044 115.058 120.4453 113.5186 112.7871 111.6639 106.3124 109.267 110.1547 106.4271 110.8393 107.2805 112.348 108.9156 109.7794 107.5382 111.8841 110.01 106.8898 110.1656 111.1211 106.5889 110.9277 107.9246 111.3361 109.0473 109.7747 107.732 118.5063 122.2428 118.984 122.0945 120.3182 117.5395 120.1264 120.3004 119.5564 119.9483 121.3954 118.6563 120.7448 119.5378 119.717 120.912 119.2997 119.7879 119.2833 120.2711 120.4454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 28 28 29 29 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 12 12 2 2 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 16 17 7 16 17 8 18 19 8 18 19 11 12 11 12 5 20 21 5 20 21 6 22 23 6 22 23 1 4 1 4 1 3 1 3 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 30 14 30 13 30 13 30 -20.971 -144.4737 99.8491 117.8327 -5.67 -121.3472 -37.4426 -156.2378 85.7859 -176.363 64.8418 -53.1346 42.1066 -143.8919 179.3544 -6.6441 -31.878 -154.674 89.9781 108.9361 -13.8599 -129.2078 -26.1406 -145.5417 96.4237 -165.4105 75.1883 -42.8462 14.8058 -167.7029 153.5663 -28.9425 12.2528 -165.2852 154.0443 -23.4937 58.5879 -178.7046 -60.8056 -176.5912 -53.8836 64.0154 -60.0135 62.694 -179.407 64.0109 -177.2633 -59.4545 -178.1864 -59.4607 58.3482 -60.6864 58.0394 175.8482 174.2303 -4.2739 0.0295 -178.4747 -173.7732 6.1713 0.2008 -179.8548 -0.044 -179.8073 178.4714 -1.292 -0.4229 179.8195 179.6312 -0.1264 -0.1713 -179.9995 179.5916 -0.2366 0.4063 -179.7658 -179.8373 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6617 LenP2D= 22295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.72D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00415 0.00551 0.00573 0.00830 0.01242 0.01378 0.01402 0.01531 0.01799 0.01968 0.02041 0.02081 0.02107 0.02118 0.02132 0.02138 0.02150 0.02650 0.03739 0.04210 0.05089 0.05304 0.05470 0.05609 0.05855 0.06028 0.08036 0.08945 0.09014 0.09030 0.09189 0.09439 0.10804 0.12614 0.15533 0.15848 0.15999 0.16000 0.16010 0.16055 0.16115 0.19495 0.20974 0.21977 0.21996 0.22360 0.23209 0.24332 0.24845 0.25022 0.26506 0.27865 0.29139 0.30584 0.31398 0.31753 0.31929 0.31962 0.32087 0.32126 0.32164 0.32273 0.32444 0.33291 0.33908 0.34809 0.34815 0.34983 0.35257 0.35323 0.37779 0.39274 0.40802 0.41954 0.43007 0.45117 0.45156 0.45814 0.46070 0.47124 0.47290 0.49201 0.84798 RFO step: Lambda=-4.88260148D-07. 1 2 3 0.00250789 0.00000385 0.00000000 0.00000237 0.00000173 0.00000173 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 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 D73 D74 D75 D76 D77 D78 2.40348 2.79867 2.77827 2.65601 2.78656 2.78791 2.64243 2.63906 1.92102 1.92028 2.90621 2.09484 2.09977 2.91845 2.08608 2.10271 2.08361 2.09513 2.09835 2.10123 2.70417 2.70344 2.66289 2.06750 2.66413 2.06853 2.67227 2.07200 2.67204 2.07215 2.06874 2.04622 2.10448 2.12746 2.04716 2.07468 2.15405 2.02394 2.17521 2.08330 1.92872 1.91174 1.94127 1.89414 1.91071 1.87594 1.94543 1.90637 1.95579 1.87036 1.91151 1.87089 1.92985 1.87187 1.93225 1.93332 1.91796 1.87754 1.93451 1.93111 1.93218 1.88010 1.89708 1.88727 2.10162 2.12700 2.05456 2.14287 2.11719 2.02311 2.10825 2.09827 2.07637 2.10709 2.10504 2.07057 2.11361 2.07626 2.09328 2.11443 2.07587 2.09278 2.06835 2.10773 2.10709 -0.26612 -2.35206 1.85992 2.76987 0.68393 -1.38727 -0.68016 -2.74361 1.46912 2.56853 0.50508 -1.56538 0.27220 -2.86684 -2.98000 0.16414 -0.72823 -2.83791 1.40165 2.28827 0.17860 -1.86503 -0.21676 -2.30133 1.88982 3.05610 0.97153 -1.12050 0.07948 -3.06506 3.08785 -0.05669 0.00674 -3.13195 -3.09329 0.05120 0.98514 3.05786 -1.15311 3.08168 -1.12879 0.94342 -1.15881 0.91391 2.98612 0.93925 3.05420 -1.18801 3.02420 -1.14405 0.89694 -1.23508 0.87986 2.92084 3.13797 0.02251 -0.00607 -3.12153 -3.13112 0.04460 0.01296 -3.09451 -0.00370 -3.13598 3.11209 -0.02019 -0.01031 -3.13661 3.09782 -0.02848 0.00664 -3.13971 3.13884 -0.00752 0.00033 -3.13650 3.12649 -0.01034 0.00031 0.00002 0.00004 -0.00006 0.00004 -0.00001 0.00005 0.00005 -0.00004 0.00000 -0.00001 -0.00009 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00007 0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00006 -0.00003 0.00009 -0.00003 -0.00006 0.00009 0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00003 0.00004 -0.00001 0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00005 -0.00004 -0.00016 -0.00003 0.00019 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00003 -0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00014 0.00002 -0.00008 0.00000 0.00008 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00006 -0.00013 -0.00005 0.00003 -0.00004 -0.00006 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00016 0.00005 0.00028 0.00006 -0.00002 0.00009 0.00017 -0.00026 0.00006 0.00003 0.00006 -0.00013 0.00018 -0.00010 -0.00002 -0.00012 0.00005 -0.00009 0.00019 -0.00012 0.00011 -0.00007 0.00001 0.00009 -0.00002 0.00008 -0.00009 -0.00026 -0.00003 0.00003 0.00021 -0.00002 0.00009 0.00010 -0.00006 -0.00004 0.00002 0.00009 -0.00011 0.00001 0.00007 -0.00008 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00001 0.00001 0.00076 0.00048 0.00055 0.00245 0.00218 0.00225 -0.00102 -0.00122 -0.00133 -0.00273 -0.00293 -0.00304 -0.00097 -0.00094 0.00077 0.00081 -0.00028 -0.00022 -0.00017 0.00081 0.00088 0.00093 0.00013 0.00006 -0.00005 -0.00101 -0.00109 -0.00120 -0.00017 -0.00046 0.00099 0.00071 -0.00057 -0.00029 0.00106 0.00134 -0.00017 -0.00022 -0.00029 0.00003 -0.00002 -0.00009 0.00005 0.00000 -0.00007 0.00052 0.00045 0.00066 0.00063 0.00057 0.00078 0.00080 0.00074 0.00095 -0.00004 -0.00015 -0.00007 -0.00019 0.00001 0.00004 0.00005 0.00008 0.00004 0.00005 0.00016 0.00016 0.00000 0.00007 -0.00002 0.00004 0.00002 0.00007 0.00001 0.00006 -0.00004 -0.00009 -0.00010 -0.00015 0.00042 0.00009 0.00005 -0.00021 0.00015 -0.00005 0.00001 0.00000 -0.00015 -0.00002 0.00002 -0.00027 0.00008 -0.00010 0.00004 0.00005 -0.00015 0.00001 0.00007 -0.00003 0.00005 0.00019 0.00006 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00037 -0.00005 0.00067 -0.00012 -0.00021 0.00028 0.00003 -0.00011 0.00005 -0.00022 -0.00078 0.00029 0.00040 -0.00011 0.00045 0.00031 -0.00022 0.00010 0.00019 -0.00027 -0.00013 -0.00016 -0.00034 -0.00001 -0.00028 0.00037 0.00043 -0.00026 -0.00022 -0.00011 -0.00006 0.00045 0.00023 -0.00004 0.00026 -0.00022 -0.00057 -0.00012 0.00069 0.00010 -0.00005 -0.00005 0.00012 0.00003 -0.00015 0.00008 -0.00010 0.00002 0.00003 -0.00009 0.00006 -0.00011 0.00003 0.00008 -0.00158 -0.00145 -0.00168 0.00108 0.00121 0.00098 0.00079 0.00051 0.00075 -0.00186 -0.00214 -0.00190 -0.00018 -0.00048 0.00254 0.00224 0.00014 0.00079 0.00049 -0.00031 0.00035 0.00004 -0.00076 -0.00037 -0.00044 -0.00025 0.00014 0.00007 0.00054 0.00056 0.00004 0.00005 -0.00061 -0.00063 0.00017 0.00016 0.00115 0.00044 0.00102 0.00031 -0.00040 0.00018 0.00101 0.00030 0.00088 0.00053 0.00006 0.00053 0.00056 0.00009 0.00056 0.00037 -0.00010 0.00037 -0.00001 0.00031 0.00029 0.00061 -0.00008 0.00003 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0.00332 0.00305 -0.00014 0.00058 0.00032 0.00051 0.00123 0.00097 -0.00063 -0.00031 -0.00049 -0.00126 -0.00095 -0.00113 0.00037 0.00011 0.00103 0.00076 -0.00119 -0.00093 0.00124 0.00150 0.00098 0.00022 0.00073 0.00034 -0.00042 0.00009 0.00106 0.00030 0.00081 0.00104 0.00051 0.00119 0.00119 0.00066 0.00134 0.00117 0.00064 0.00132 -0.00004 0.00016 0.00022 0.00042 -0.00006 0.00007 -0.00033 -0.00020 0.00003 -0.00003 -0.00017 -0.00023 0.00020 0.00016 0.00007 0.00003 -0.00016 -0.00008 -0.00010 -0.00003 0.00005 -0.00003 0.00009 0.00001 2.40392 2.79890 2.77833 2.65572 2.78671 2.78794 2.64244 2.63900 1.92087 1.92026 2.90624 2.09459 2.09983 2.91840 2.08598 2.10271 2.08349 2.09510 2.09836 2.10119 2.70424 2.70359 2.66295 2.06751 2.66415 2.06855 2.67227 2.07200 2.67207 2.07215 2.06871 2.04568 2.10447 2.12840 2.04709 2.07445 2.15441 2.02414 2.17483 2.08340 1.92853 1.91102 1.94142 1.89471 1.91050 1.87637 1.94563 1.90620 1.95580 1.87074 1.91112 1.87087 1.92962 1.87153 1.93234 1.93301 1.91841 1.87788 1.93399 1.93086 1.93209 1.88025 1.89751 1.88759 2.10168 2.12719 2.05431 2.14233 2.11716 2.02369 2.10835 2.09829 2.07624 2.10725 2.10507 2.07037 2.11370 2.07615 2.09330 2.11447 2.07575 2.09287 2.06822 2.10777 2.10719 -0.26694 -2.35302 1.85879 2.77340 0.68732 -1.38405 -0.68038 -2.74431 1.46854 2.56395 0.50001 -1.57032 0.27105 -2.86826 -2.97668 0.16719 -0.72838 -2.83733 1.40197 2.28878 0.17983 -1.86406 -0.21739 -2.30165 1.88933 3.05484 0.97058 -1.12163 0.07985 -3.06496 3.08888 -0.05593 0.00555 -3.13288 -3.09206 0.05270 0.98612 3.05808 -1.15238 3.08202 -1.12920 0.94352 -1.15775 0.91421 2.98694 0.94030 3.05471 -1.18681 3.02539 -1.14338 0.89828 -1.23391 0.88050 2.92216 3.13793 0.02266 -0.00585 -3.12111 -3.13118 0.04467 0.01263 -3.09470 -0.00367 -3.13601 3.11192 -0.02042 -0.01011 -3.13646 3.09789 -0.02845 0.00648 -3.13980 3.13873 -0.00755 0.00038 -3.13653 3.12658 -0.01033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000040 0.009439 0.002507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.552600e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 10 5 6 9 7 8 10 10 28 29 7 16 17 8 18 19 20 21 22 23 11 12 13 24 14 25 15 26 15 27 30 1.2719 1.481 1.4702 1.4055 1.4746 1.4753 1.3983 1.3965 1.0166 1.0162 1.5379 1.1085 1.1112 1.5444 1.1039 1.1127 1.1026 1.1087 1.1104 1.1119 1.431 1.4306 1.4091 1.0941 1.4098 1.0946 1.4141 1.0965 1.414 1.0965 1.0947 -DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 6 7 7 8 10 10 28 2 2 2 7 7 16 2 2 2 8 8 18 3 3 3 5 5 20 3 3 3 6 6 22 2 2 11 1 1 3 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 9 9 8 10 10 28 29 29 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 11 12 12 3 4 4 13 24 24 14 25 25 15 26 26 15 27 27 14 30 30 117.2396 120.5776 121.8946 117.2934 118.8704 123.4179 115.9635 124.6303 119.3642 110.5074 109.5348 111.2265 108.5261 109.4756 107.4833 111.4651 109.2269 112.0585 107.1638 109.5212 107.1944 110.5725 107.25 110.7099 110.7711 109.8911 107.5749 110.8393 110.6447 110.7056 107.7219 108.6945 108.1327 120.4141 121.8679 117.7178 122.7776 121.3063 115.9159 120.7938 120.2223 118.9673 120.7273 120.6099 118.6347 121.1008 118.9611 119.9359 121.148 118.9388 119.9074 118.508 120.7639 120.7276 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 28 28 29 29 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 12 12 2 2 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 16 17 7 16 17 8 18 19 8 18 19 11 12 11 12 5 20 21 5 20 21 6 22 23 6 22 23 1 4 1 4 1 3 1 3 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 30 14 30 13 30 13 -15.2473 -134.763 106.5657 158.7021 39.1864 -79.485 -38.9701 -157.1971 84.1744 147.1658 28.9388 -89.6897 15.596 -164.2578 -170.7413 9.4048 -41.7248 -162.6002 80.3086 131.1084 10.233 -106.8582 -12.4193 -131.8566 108.2789 175.1018 55.6646 -64.1999 4.5539 -175.6152 176.9208 -3.2483 0.3859 -179.4477 -177.2327 2.9337 56.4444 175.2026 -66.0685 176.5671 -64.6746 54.0542 -66.3949 52.3634 171.0922 53.8153 174.9925 -68.0678 173.2738 -65.549 51.3907 -70.7649 50.4123 167.352 179.7925 1.2895 -0.3476 -178.8507 -179.4 2.5554 0.7424 -177.3023 -0.2117 -179.6783 178.3098 -1.1568 -0.5905 -179.7146 177.4921 -1.632 0.3806 -179.8922 179.842 -0.4308 0.0189 -179.7084 179.1347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:15,13,14,11,12,5,6,7,8,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864455 0.000000 2.322690 2.997346 0.000000 2.290042 5.045101 2.431691 0.000000 3.795782 1.496590 2.511873 4.581616 0.000000 4.749585 1.495856 2.500357 4.390443 2.491185 0.000000 2.742088 2.527485 1.493793 3.752571 1.537996 2.718170 0.000000 3.611211 2.498874 1.496044 2.870406 2.773491 1.539076 2.500800 0.000000 6.143070 1.430966 4.296356 6.452987 2.493104 2.488898 3.580958 3.818026 0.000000 1.223013 4.211190 1.428984 1.414784 3.469014 3.818121 2.463049 2.514080 5.569174 0.000000 6.722028 2.446685 5.221693 7.343624 2.932149 3.790286 4.245813 4.943593 1.415875 6.353070 0.000000 7.130935 2.488577 5.055741 7.198746 3.735268 2.858372 4.532210 4.385920 1.411005 6.430671 2.435523 0.000000 8.074747 3.724310 6.536785 8.703697 4.299153 4.921081 5.533011 6.207897 2.433421 7.713706 1.392178 2.798508 0.000000 8.419292 3.753538 6.410168 8.586638 4.880058 4.254392 5.757729 5.780833 2.431021 7.781135 2.794551 1.396817 2.412614 0.000000 8.844693 4.245233 7.056696 9.266166 5.118317 5.119268 6.188893 6.571257 2.818546 8.353030 2.427030 2.429777 1.399893 1.396104 0.000000 4.432396 2.169219 3.462538 5.557612 1.112140 3.386355 2.175108 3.860585 2.565499 4.341659 2.504054 3.867477 3.765646 4.776168 4.747162 0.000000 3.624311 2.103339 2.777546 4.327739 1.116184 3.042709 2.189586 2.952460 3.198110 3.356509 3.448611 4.502132 4.830716 5.626636 5.773660 1.784607 0.000000 5.677601 2.114954 3.455854 4.984324 3.393499 1.115428 3.813760 2.173931 2.773656 4.659968 4.096864 2.798769 5.072695 4.107800 5.089226 4.244665 3.778900 0.000000 5.044444 2.178638 2.760834 4.820849 2.999228 1.114196 2.852028 2.184212 2.767782 4.166317 4.116590 2.786156 5.103209 4.119735 5.116023 3.715627 3.798630 1.798508 0.000000 2.245952 3.488276 2.150691 3.914639 2.191367 3.822755 1.118366 3.422122 4.464036 2.504771 4.880709 5.509278 6.146951 6.656676 6.939671 2.480212 2.553083 4.905066 3.950644 0.000000 3.517543 2.815908 2.106623 4.457386 2.199905 2.829524 1.113518 2.974186 3.548119 3.226190 4.308525 4.243001 5.444776 5.398125 5.920271 2.558160 3.123100 3.930869 2.522910 1.789344 0.000000 4.091201 3.453434 2.121778 2.829349 3.849428 2.173867 3.364252 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3.411445 4.915228 3.414501 1.103904 3.800217 2.147072 2.640245 4.649833 4.012844 2.597496 4.968998 3.923340 4.953079 4.194307 3.917759 0.000000 5.032655 2.151356 2.829628 4.722417 3.017573 1.112708 2.884671 2.184417 3.065068 4.128017 4.386211 3.287065 5.485213 4.661707 5.618881 3.608683 3.899907 1.784080 0.000000 2.301641 3.439265 2.086719 3.871021 2.187135 3.805160 1.102598 3.406333 4.647798 2.490877 5.028450 5.857313 6.410120 7.075519 7.331496 2.538541 2.475566 4.868753 3.969720 0.000000 3.402273 2.786023 2.135393 4.332740 2.180502 2.836123 1.108697 2.967186 3.973552 3.126065 4.714392 4.894420 6.026071 6.169420 6.670931 2.458863 3.092924 3.930553 2.561152 1.784146 0.000000 4.053161 3.425244 2.136498 2.739044 3.902800 2.159187 3.328769 1.110397 4.607599 2.833211 5.820587 4.983250 7.032706 6.361451 7.282833 4.890343 4.289627 2.486684 2.426157 4.172025 3.545430 0.000000 4.067521 2.802224 2.138425 2.897897 3.191742 2.173084 3.182604 1.111923 3.882321 2.889505 4.843237 4.527729 6.059776 5.809963 6.489001 4.289891 3.152125 2.406839 3.086987 3.933581 3.860740 1.799406 0.000000 6.431292 2.706508 4.937638 6.966050 2.561553 4.164583 4.078654 4.934251 2.195639 6.030591 1.094074 3.449447 2.162407 3.910731 3.438809 2.235746 2.454026 4.561486 4.776051 4.494632 4.545726 5.987885 4.885788 0.000000 7.398564 2.741995 5.084095 6.896475 4.188219 2.624420 4.965656 4.076759 2.199899 6.439397 3.452212 1.094621 3.912031 2.159812 3.437542 4.517319 4.821561 2.061676 2.776761 6.022350 4.858215 4.461520 4.348609 4.373540 0.000000 8.890647 4.623873 7.255360 9.270450 4.927886 5.940280 6.436016 6.988322 3.454407 8.424139 2.164295 3.914751 1.096454 3.428873 2.179310 4.491052 4.893420 5.992848 6.466702 6.918867 6.730626 7.951284 6.871157 2.470010 5.008449 0.000000 9.603568 4.640588 7.348358 9.202598 5.931565 4.983359 7.030211 6.402275 3.453905 8.710194 3.913537 2.164707 3.428742 1.096537 2.178965 5.964288 6.398562 4.396989 5.183438 7.992221 6.954924 6.870182 6.479802 5.007251 2.465103 4.342386 0.000000 2.508416 5.995759 3.275939 1.016559 5.554891 5.352664 4.522427 3.838599 7.336508 2.055900 8.122618 8.165510 9.482108 9.517198 10.128151 6.495606 5.413841 5.925651 5.704868 4.476295 5.123178 3.701452 3.854374 7.809833 7.912792 10.150556 10.212810 0.000000 3.261544 4.886166 2.619802 1.016166 4.854163 4.022052 4.085488 2.494925 6.146504 2.143777 7.098595 6.784760 8.388082 8.124274 8.859544 5.909302 4.811668 4.391277 4.480737 4.459022 4.658083 2.207356 2.410411 6.989017 6.438036 9.162592 8.732335 1.754725 0.000000 10.260014 5.372378 8.250874 10.235628 6.247988 6.283990 7.642626 7.596279 3.966974 9.562454 3.451271 3.451949 2.186730 2.186238 1.094730 5.989709 6.466098 5.963818 6.660729 8.387433 7.732273 8.336918 7.533464 4.340554 4.337768 2.521251 2.520114 11.202892 9.917162 0.000000 1.9287994 0.2598336 0.2395808 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6603 LenP2D= 22166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.28D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -666.485510864368 -666.450271619387 0.035239244981 -666.676838909600 -0.226567290213 -666.660539454956 0.016299454644 -666.747131767874 -0.086592312917 -666.769797030346 -0.022665262473 -666.770235126599 -0.000438096253 -666.770396701927 -0.000161575328 -666.770398492114 -0.000001790187 -666.770220371916 0.000178120198 -666.770220592655 -0.000000220739 -666.770220609522 -0.000000016867 -666.770220784313 -0.000000174791 -666.770220796114 -0.000000011801 -666.770220796448 -0.000000000334 -666.770220796463 -0.000000000015 -666.770220796483 -0.000000000020 -666.770220796 17 6.637676270872e+02 -3.494996304360e+03 1.193481856499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99763839e-02 -1.28953394e+00 2.12545737e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021930848 0.059346087 -0.010502407 0.001933309 -0.003864642 -0.022874338 -0.003894884 0.006719492 0.019551975 0.008304864 0.001099372 -0.007408150 -0.004202781 0.005882209 0.016010031 0.004476002 -0.000570764 0.008648488 -0.001682768 0.001298538 -0.013806577 -0.004718547 -0.005509272 -0.002833181 -0.017188775 -0.001010547 0.012974587 0.014621284 -0.050733416 0.003792084 -0.002444005 0.002879050 0.000026691 -0.003329002 -0.004936851 -0.000634744 0.004640888 0.009679037 0.001074816 0.005272556 -0.007343379 -0.004432667 0.010945670 0.000457082 -0.001412366 -0.001743631 -0.007195154 -0.000806092 -0.002846143 0.003518770 -0.006686503 -0.003888254 0.002719781 -0.003894407 -0.000694522 0.000484704 0.000096623 0.001564492 -0.010526122 0.004257944 0.002418116 0.003421466 0.004189155 0.004769329 0.000705416 0.002268496 0.000732155 0.000171270 -0.003258671 -0.001620512 0.002794739 0.003385190 -0.003360806 -0.004470035 -0.000829515 0.001702208 0.003615795 0.001362523 0.001997900 -0.003310277 -0.001943558 -0.002818770 0.007161401 0.002609789 0.006733247 -0.012720728 0.001723078 0.006252227 0.000236977 -0.000648293 0.059346087 0.010703227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -666.786254057567 -666.786374578906 -0.000120521338 -666.786374625175 -0.000000046269 -666.786316821530 0.000057803644 -666.786316534982 0.000000286548 -666.786317155514 -0.000000620533 -666.786317244241 -0.000000088726 -666.786317268434 -0.000000024194 -666.786317269178 -0.000000000743 -666.786317269299 -0.000000000121 -666.786317269288 0.000000000011 -666.786317269 11 6.634743003319e+02 -3.482369495713e+03 1.187267390234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 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 -18.716282 -14.026981 -14.020819 -14.014736 -10.018847 -9.955755 -9.951270 -9.944211 -9.939515 -9.936714 -9.899456 -9.898846 -9.895997 -9.894375 -9.889449 -0.948377 -0.882986 -0.848195 -0.816005 -0.760357 -0.720331 -0.689807 -0.668181 -0.637549 -0.617162 -0.570268 -0.537701 -0.535518 -0.513238 -0.495193 -0.481449 -0.470087 -0.455010 -0.435330 -0.424156 -0.399343 -0.394344 -0.386133 -0.385461 -0.374307 -0.358027 -0.356160 -0.348536 -0.344600 -0.337672 -0.325207 -0.316430 -0.308650 -0.291289 -0.248267 -0.221163 -0.218174 -0.204278 -0.197538 -0.163435 -0.030667 -0.014847 0.014840 0.044207 0.055234 0.080891 0.087601 0.100391 0.104923 0.107087 0.107674 0.117719 0.121018 0.131982 0.137672 0.142321 0.146317 0.148953 0.153387 0.161506 0.172009 0.178127 0.190211 0.206017 0.208814 0.228315 0.228914 0.231412 0.243169 0.251960 0.256882 0.266006 0.275171 0.280941 0.291957 0.302971 0.314723 0.321976 0.337819 0.347185 0.351758 0.353956 0.369939 0.373503 0.377972 0.379865 0.392052 0.394177 0.403297 0.406462 0.417274 0.425005 0.435362 0.440222 0.446673 0.451849 0.467741 0.495219 0.496299 0.502703 0.505558 0.529484 0.545381 0.553365 0.568572 0.618752 0.629935 0.638816 0.646379 0.661958 0.671544 0.705198 0.726856 0.760149 0.769205 0.787697 0.797568 0.827660 0.868912 0.882104 0.888903 0.898383 0.918068 0.928952 0.939375 0.963929 0.977161 0.995147 0.999984 1.012135 1.017701 1.048518 1.059172 1.080881 1.093303 1.107955 1.130343 1.152446 1.162254 1.204348 1.261141 1.280467 1.297464 1.318626 1.334297 1.356067 1.495870 1.532322 1.617551 1.683042 22.297562 22.370534 22.491000 22.556973 22.563794 22.566383 22.601981 22.639209 22.644993 22.691598 22.781912 31.450577 31.495900 31.563739 41.566844 29.118239 22.046714 22.046885 22.046516 15.960874 15.958307 15.957827 15.957481 15.958151 15.957523 15.956051 15.955975 15.955110 15.955013 15.956215 2.282865 1.827442 2.113605 2.018370 1.536000 1.487831 1.643172 1.584111 1.727970 1.489890 1.714874 1.462390 1.478630 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13250 0.85924 0.96885 0.85531 1.19687 1.05655 1.13329 0.40081 0.29673 0.42114 1.15906 0.83121 0.80450 0.71263 0.94157 0.92672 1.23149 0.10584 0.05209 0.41532 1.15913 0.83121 0.81673 0.65730 0.96216 0.98162 1.15375 0.12006 0.10694 0.34441 1.15908 0.83138 0.81947 0.72988 1.00366 1.00845 1.14113 0.25383 0.24413 0.46891 1.17430 0.81424 0.73162 0.64031 0.87028 0.82506 0.94408 0.06929 0.10320 0.19962 1.17428 0.81421 0.72806 0.66470 0.86828 0.83995 0.93704 0.08397 0.11105 0.19922 1.17427 0.81421 0.72832 0.66601 0.87577 0.87049 0.90245 0.07419 0.14722 0.16322 1.17431 0.81426 0.72997 0.64692 0.86704 0.83959 0.93225 0.08795 0.10579 0.19202 1.17442 0.81413 0.76798 0.29621 0.82672 0.93340 0.80660 -0.08585 -0.12482 0.15143 1.17450 0.81453 0.79245 0.12258 0.84842 0.84752 0.79698 0.12884 0.05596 0.14044 1.17432 0.81415 0.74629 0.53252 0.92130 0.90039 0.81283 0.03593 0.16348 0.26133 1.17432 0.81416 0.74546 0.52900 0.91392 0.89905 0.82143 0.05479 0.16026 0.26191 1.17443 0.81411 0.75489 0.53206 0.91615 0.91363 0.76998 0.01275 0.10764 0.23336 1.17443 0.81412 0.75519 0.52892 0.91703 0.91196 0.77045 0.02967 0.10487 0.22233 1.17437 0.81422 0.75010 0.52493 0.92973 0.88808 0.79953 0.15204 0.00724 0.22901 0.51241 0.25845 0.51319 0.26353 0.51364 0.25573 0.51298 0.26590 0.50384 0.21656 0.51426 0.26498 0.51346 0.26947 0.51207 0.25850 0.51880 0.24200 0.51862 0.26062 0.51681 0.26397 0.51690 0.26513 0.48807 0.17034 0.49534 0.17957 0.51611 0.25829 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.321291 -0.180425 -0.133313 -0.659923 -0.371999 -0.420746 -0.416151 -0.390093 0.439776 0.277797 -0.362539 -0.374284 -0.229008 -0.228974 -0.269257 0.229136 0.223279 0.230627 0.221118 0.279600 0.220761 0.217070 0.229427 0.239205 0.220756 0.219218 0.217969 0.341585 0.325081 0.225598 0.00000 2.13038680e-01 -1.41279774e+00 3.25108157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5415 -3.5910 0.8263 3.7244 -102.4900 -81.9097 -90.4035 16.2778 -6.3781 -0.1695 -10.8889 9.6914 1.1976 16.2778 -6.3781 -0.1695 70.1111 -6.2294 -11.0418 12.9527 -76.8596 40.0123 -19.4297 -0.7767 0.6052 20.2343 -4890.2628 -649.2694 -242.2495 353.9280 -161.9422 37.6298 -1.5037 18.5218 -11.6647 -935.6338 -877.7036 -147.2510 -14.3487 -5.1541 15.6659 0 -666.7863173 8.354E-9 7.544E-5 -8.0956535,7.2053038,0.8903497,12.1021622,-4.7419778,-0.125991 C01 [X(C11H15N3O1)] 0.2130387 -1.4127977 0.3251082 @ -0.000112319 0.000278935 -0.000107606 0.000225099 -0.000035742 -0.000114318 -0.000013933 0.000021066 -0.000015495 -0.000143219 0.000016473 0.000018677 -0.000055294 0.000163218 0.000032108 -0.000158919 0.000074252 0.000053778 0.000030942 0.000057730 -0.000101877 0.000103135 -0.000033992 0.000023236 -0.000163441 0.000059444 0.000002231 0.000166046 -0.000348376 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AuxInfo=1/0/N:15,13,14,11,12,5,6,7,8,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000250365 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,5,6,7,8,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13593.inp" -scrdir="/scratch/" chk=000250365-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 000250365 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000344 0.000075 0.019234 0.006163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.8414978847 180 420 180 55 55 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 30 30 30 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 0 190.13719999999995 AuxInfo=1/0/N:15,13,14,11,12,5,6,7,8,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.005315 0.000000 2.344904 2.888441 0.000000 2.326757 5.024083 2.369074 0.000000 4.068081 1.480991 2.476545 4.695878 0.000000 4.824636 1.470198 2.486500 4.339036 2.519526 0.000000 2.809188 2.480786 1.474583 3.725809 1.537900 2.720459 0.000000 3.700820 2.491650 1.475296 2.822164 2.866753 1.544377 2.519124 0.000000 6.364213 1.405501 4.289591 6.362594 2.507297 2.514056 3.777018 3.753511 0.000000 1.271865 4.238347 1.398314 1.396528 3.623233 3.822738 2.474026 2.530624 5.624139 0.000000 6.926972 2.461612 5.138244 7.208528 2.903633 3.817158 4.398755 4.854099 1.430986 6.366182 0.000000 7.443734 2.478953 5.211542 7.158341 3.817911 2.944715 4.884507 4.373607 1.430600 6.578920 2.449221 0.000000 8.335212 3.751113 6.520085 8.559392 4.306468 4.979199 5.788156 6.123993 2.469423 7.761869 1.409140 2.818357 0.000000 8.766390 3.762414 6.577487 8.516137 4.964949 4.351490 6.163879 5.752376 2.468841 7.935584 2.817095 1.409796 2.430575 0.000000 9.178767 4.277654 7.157076 9.158803 5.182086 5.214607 6.563734 6.521043 2.872244 8.472937 2.458449 2.459488 1.414103 1.413983 0.000000 4.730507 2.126058 3.421620 5.679882 1.108540 3.331209 2.162721 3.905804 2.680235 4.499890 2.700263 3.997484 3.996264 4.961070 4.981224 0.000000 4.051513 2.149324 2.780846 4.631804 1.111152 3.176121 2.176987 3.189176 2.971636 3.660278 3.050930 4.346281 4.418172 5.387151 5.437220 1.789868 0.000000 5.749214 2.109265 3.411444 4.915228 3.414500 1.103904 3.800217 2.147072 2.640245 4.649833 4.012844 2.597497 4.968998 3.923340 4.953079 4.194307 3.917759 0.000000 5.032655 2.151357 2.829628 4.722418 3.017573 1.112708 2.884671 2.184417 3.065068 4.128017 4.386211 3.287065 5.485212 4.661707 5.618880 3.608684 3.899908 1.784081 0.000000 2.301641 3.439265 2.086718 3.871020 2.187135 3.805160 1.102598 3.406333 4.647798 2.490876 5.028450 5.857313 6.410120 7.075519 7.331497 2.538542 2.475566 4.868753 3.969721 0.000000 3.402273 2.786023 2.135392 4.332740 2.180502 2.836123 1.108697 2.967186 3.973552 3.126064 4.714392 4.894420 6.026071 6.169420 6.670931 2.458863 3.092924 3.930553 2.561152 1.784146 0.000000 4.053161 3.425244 2.136498 2.739044 3.902799 2.159186 3.328769 1.110397 4.607599 2.833211 5.820587 4.983250 7.032705 6.361451 7.282832 4.890343 4.289627 2.486683 2.426157 4.172025 3.545429 0.000000 4.067521 2.802224 2.138425 2.897897 3.191742 2.173084 3.182604 1.111923 3.882321 2.889505 4.843237 4.527729 6.059776 5.809963 6.489001 4.289891 3.152125 2.406839 3.086988 3.933581 3.860740 1.799407 0.000000 6.431292 2.706507 4.937638 6.966049 2.561553 4.164583 4.078653 4.934251 2.195639 6.030591 1.094074 3.449447 2.162406 3.910730 3.438809 2.235745 2.454026 4.561486 4.776051 4.494632 4.545726 5.987885 4.885788 0.000000 7.398565 2.741995 5.084095 6.896475 4.188219 2.624421 4.965656 4.076759 2.199900 6.439397 3.452211 1.094621 3.912030 2.159812 3.437541 4.517318 4.821561 2.061676 2.776760 6.022350 4.858215 4.461520 4.348610 4.373539 0.000000 8.890647 4.623873 7.255360 9.270450 4.927887 5.940281 6.436017 6.988322 3.454407 8.424139 2.164295 3.914752 1.096455 3.428873 2.179310 4.491052 4.893421 5.992849 6.466702 6.918867 6.730627 7.951284 6.871157 2.470010 5.008449 0.000000 9.603568 4.640588 7.348358 9.202598 5.931566 4.983359 7.030211 6.402274 3.453905 8.710194 3.913537 2.164707 3.428742 1.096538 2.178965 5.964288 6.398563 4.396989 5.183438 7.992221 6.954924 6.870182 6.479802 5.007251 2.465103 4.342387 0.000000 2.508416 5.995760 3.275939 1.016560 5.554891 5.352664 4.522428 3.838599 7.336508 2.055901 8.122618 8.165511 9.482108 9.517198 10.128152 6.495606 5.413841 5.925651 5.704869 4.476295 5.123178 3.701452 3.854374 7.809833 7.912793 10.150557 10.212810 0.000000 3.261544 4.886166 2.619802 1.016166 4.854162 4.022052 4.085488 2.494925 6.146504 2.143776 7.098595 6.784760 8.388081 8.124273 8.859544 5.909302 4.811667 4.391276 4.480738 4.459022 4.658083 2.207356 2.410411 6.989016 6.438036 9.162592 8.732335 1.754725 0.000000 10.260013 5.372377 8.250873 10.235627 6.247988 6.283990 7.642626 7.596279 3.966974 9.562454 3.451271 3.451948 2.186730 2.186238 1.094730 5.989708 6.466098 5.963818 6.660729 8.387433 7.732273 8.336917 7.533464 4.340553 4.337767 2.521251 2.520114 11.202892 9.917161 0.000000 C11H15N3O 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 0 190.13719999999995 AuxInfo=1/0/N:15,13,14,11,12,5,6,7,8,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9287993 0.2598336 0.2395808 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= 7260 NPrTT= 36945 LenC2= 6603 LenP2D= 22166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.28D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -666.498481717783 -666.402192696574 0.096289021209 -666.683018976149 -0.280826279575 -666.700797441437 -0.017778465289 -666.760174634904 -0.059377193467 -666.784701970853 -0.024527335949 -666.786234174541 -0.001532203688 -666.786375553837 -0.000141379296 -666.786386817305 -0.000011263468 -666.786326214966 0.000060602339 -666.786325379474 0.000000835491 -666.786326614255 -0.000001234781 -666.786326604406 0.000000009849 -666.786326638119 -0.000000033714 -666.786326638567 -0.000000000447 -666.786326638585 -0.000000000018 -666.786326638586 -0.000000000001 -666.786326639 17 6.634742600336e+02 -3.482369435452e+03 1.187267350895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663857. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 3.50D+02 1.32D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 9.28D+01 1.73D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 3.98D-01 8.25D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 1.27D-04 8.65D-04. 57 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 3.07D-08 2.80D-05. 7 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 4.08D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 8.22D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 426 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.319 2.371 133.976 -2.070 5.031 84.715 336.517 15.238 266.883 -9.309 16.644 141.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.400S 2018-02-10T15:08:55.000+01:00 -18.71628 -14.02699 -14.02082 -14.01474 -10.01885 -9.95576 -9.95127 -9.94421 -9.93952 -9.93672 -9.89945 -9.89885 -9.89600 -9.89437 -9.88945 -0.94838 -0.88299 -0.84820 -0.81601 -0.76036 -0.72033 -0.68981 -0.66818 -0.63755 -0.61716 -0.57027 -0.53770 -0.53552 -0.51324 -0.49519 -0.48145 -0.47009 -0.45501 -0.43533 -0.42415 -0.39934 -0.39434 -0.38613 -0.38546 -0.37431 -0.35803 -0.35616 -0.34854 -0.34460 -0.33767 -0.32521 -0.31643 -0.30865 -0.29129 -0.24827 -0.22116 -0.21817 -0.20428 -0.19754 -0.16343 -0.03067 -0.01484 0.01484 0.04421 0.05523 0.08089 0.08760 0.10038 0.10492 0.10709 0.10767 0.11772 0.12102 0.13198 0.13767 0.14232 0.14632 0.14895 0.15338 0.16151 0.17201 0.17812 0.19021 0.20601 0.20881 0.22832 0.22891 0.23141 0.24316 0.25195 0.25687 0.26601 0.27517 0.28094 0.29195 0.30296 0.31472 0.32197 0.33781 0.34718 0.35176 0.35396 0.36994 0.37350 0.37797 0.37987 0.39205 0.39418 0.40330 0.40645 0.41727 0.42500 0.43536 0.44022 0.44667 0.45185 0.46774 0.49522 0.49630 0.50270 0.50556 0.52948 0.54538 0.55336 0.56857 0.61875 0.62993 0.63881 0.64637 0.66196 0.67155 0.70520 0.72686 0.76015 0.76921 0.78769 0.79757 0.82764 0.86891 0.88211 0.88890 0.89838 0.91807 0.92895 0.93937 0.96393 0.97716 0.99515 0.99999 1.01214 1.01770 1.04852 1.05917 1.08088 1.09330 1.10795 1.13034 1.15244 1.16225 1.20435 1.26114 1.28046 1.29746 1.31862 1.33430 1.35606 1.49587 1.53231 1.61755 1.68304 22.29756 22.37053 22.49100 22.55697 22.56380 22.56638 22.60198 22.63921 22.64499 22.69160 22.78191 31.45058 31.49589 31.56374 41.56684 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.321288 -0.180345 -0.133368 -0.659919 -0.372015 -0.420792 -0.416203 -0.390010 0.439726 0.277792 -0.362517 -0.374292 -0.229010 -0.228962 -0.269255 0.229139 0.223282 0.230631 0.221124 0.279607 0.220788 0.217066 0.229421 0.239195 0.220760 0.219220 0.217965 0.341587 0.325078 0.225595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C C C C C C -0.321288 -0.180345 -0.133368 0.006746 0.080406 0.030963 0.084192 0.056476 0.439726 0.277792 -0.123322 -0.153532 -0.009790 -0.010997 -0.043660 0.00000 2.08950128e-01 1.40795471e+00 -3.47905093e-01 2.10319038e+02 2.37122399e+00 1.33976138e+02 -2.07026019e+00 5.03070664e+00 8.47149339e+01 -12.8200 -2.8238 -0.0005 0.0003 0.0004 8.2629 20.8394 55.9503 69.2221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4706 55.8293 69.2068 110.7548 136.3743 152.4314 202.1069 240.7526 244.2368 288.1437 322.2492 383.1775 412.4366 430.1102 430.6895 492.2382 508.7242 513.7608 516.1195 571.8510 610.5939 614.2313 690.4610 712.1873 714.3736 725.0916 752.2248 808.1756 860.7669 873.4693 920.0661 953.0401 961.6433 974.2685 975.9764 988.3946 1031.0455 1041.0806 1047.4976 1077.3902 1082.5455 1090.6966 1120.0267 1171.9527 1186.3684 1200.0913 1205.1737 1221.1910 1252.5681 1266.4751 1288.5508 1333.2104 1338.2196 1355.0274 1362.3812 1370.2418 1379.9738 1390.2209 1422.9641 1449.3612 1476.3242 1481.0628 1489.5328 1493.8487 1502.5657 1576.9658 1586.0901 1621.8929 1636.6978 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