Gaussian 09 GINC-KIMIK2028 CBGUSER 000286083 EM64L-G09RevD.01 28-Mar-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 140.09839999999997 0 1 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s4;s5;s7;s8s9;s1s2s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29016.inp" -scrdir="/scratch/" chk=000286083.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 000286083 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 3 11 23 24 25 5 6 7 12 6 8 13 11 14 9 15 16 10 17 18 10 19 20 21 22 1.2238 1.4191 1.4038 1.0175 1.0313 1.0313 1.5181 1.5358 1.513 1.1016 1.5393 1.515 1.1 1.4898 1.0956 1.536 1.1081 1.11 1.5362 1.1083 1.1085 1.534 1.1066 1.1063 1.1079 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 2 2 24 5 5 6 6 7 4 4 6 6 8 4 4 5 5 11 4 4 4 9 9 15 5 5 5 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 23 23 24 25 25 7 12 7 12 12 8 13 8 13 13 11 14 11 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 2 6 6 122.2356 112.6973 125.0669 109.3279 109.3126 105.0753 120.7371 117.2477 119.9213 116.1722 112.8381 120.7153 117.1939 118.9554 116.3325 113.4483 117.7341 117.4961 117.7545 117.5669 115.5263 113.1444 109.6322 108.574 109.9597 109.3407 105.9255 112.4238 109.6666 109.7631 109.3474 109.9446 105.4585 111.2829 110.0469 109.603 109.8496 109.9611 105.959 111.7579 109.5127 109.682 109.5602 110.0457 106.123 118.7098 125.7675 115.5227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 23 23 3 3 23 23 7 7 12 12 7 7 12 12 5 5 5 6 6 6 12 12 12 8 8 13 13 4 4 4 6 6 6 13 13 13 4 4 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 25 24 25 1 6 1 6 8 13 8 13 11 14 11 14 9 15 16 9 15 16 9 15 16 11 14 11 14 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 57.0877 -57.4299 -122.7331 122.7494 0.0605 -179.9345 179.8585 -0.1366 1.2801 -144.372 145.7836 0.1315 141.9906 -3.3458 0.563 -144.7735 -15.8095 -138.9455 105.7645 55.641 -67.495 177.2151 -161.7445 75.1195 -40.1705 -141.7616 3.7284 -0.3851 145.105 -17.2008 -139.0763 105.5084 -87.9379 150.1866 34.7713 129.6361 7.7606 -107.6547 32.9673 -147.038 -34.8431 145.1515 178.9748 -1.0305 46.2863 -75.7224 168.1326 169.2412 47.2324 -68.9126 -74.8556 163.1357 46.9907 48.0034 -73.5892 170.3287 170.0602 48.4675 -67.6145 -74.6034 163.8039 47.7219 -64.3403 57.225 173.5429 57.7827 179.348 -64.3341 174.0217 -64.4131 51.9048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4236 LenP2D= 14884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.84D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00578 0.00895 0.01041 0.01189 0.01356 0.01635 0.01648 0.01667 0.02067 0.02724 0.02777 0.03470 0.03584 0.03833 0.04202 0.04694 0.04797 0.05183 0.05316 0.05721 0.06104 0.06749 0.07984 0.08113 0.08231 0.08467 0.08515 0.09507 0.10389 0.10992 0.11427 0.12070 0.14344 0.14932 0.15637 0.15862 0.16077 0.18278 0.18939 0.21126 0.21914 0.24101 0.24151 0.26157 0.27908 0.28035 0.28132 0.28804 0.30343 0.31575 0.32596 0.32774 0.32774 0.32809 0.32853 0.32992 0.33017 0.33070 0.33503 0.33661 0.33900 0.34190 0.40598 0.42584 0.43205 0.44555 0.45431 0.82277 RFO step: Lambda=-4.10370715D-07. 1 2 3 0.00223557 0.00000377 0.00000000 0.00000380 0.00000239 0.00000239 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 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 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 2.40511 2.68552 2.63582 1.92872 1.94745 1.94739 2.88860 2.92660 2.88715 2.07252 2.93963 2.90429 2.07069 2.82319 2.07401 2.92892 2.09401 2.09621 2.93010 2.09033 2.09513 2.92116 2.09684 2.09114 2.09526 2.09189 2.14462 2.01648 2.12209 1.92097 1.92117 1.91564 2.09905 2.01148 2.10389 1.97223 2.02090 2.10329 2.00955 2.08624 1.96865 2.03440 2.05122 2.04385 2.05288 2.02766 2.03954 1.97733 1.92208 1.88069 1.92934 1.88911 1.86060 1.97211 1.90150 1.91783 1.91072 1.90417 1.85377 1.92978 1.92847 1.90633 1.91231 1.92793 1.85781 1.94619 1.91101 1.91191 1.89608 1.93004 1.86678 2.11463 2.15596 2.01260 1.05865 -1.05507 -2.08320 2.08626 0.00113 -3.13910 -3.14018 0.00277 0.02658 -2.55994 2.58037 -0.00615 2.49322 -0.07304 -0.00365 -2.56991 -0.31751 -2.48835 1.77186 0.93491 -1.23592 3.02428 -2.86829 1.24405 -0.77893 -2.48718 0.05446 0.00358 2.54522 -0.27480 -2.40257 1.85634 -1.51182 2.64359 0.61932 2.30419 0.17641 -1.84786 0.58818 -2.55482 -0.58976 2.55043 -3.12733 0.01287 0.85454 -1.26559 2.97959 3.02143 0.90130 -1.13671 -1.23000 2.93304 0.89504 0.81798 -1.28089 2.96026 2.94057 0.84169 -1.20034 -1.32080 2.86351 0.82148 -1.13291 0.97472 3.01842 0.99675 3.10439 -1.13511 3.03801 -1.13754 0.90615 -0.00018 -0.00011 0.00023 0.00000 0.00007 0.00007 0.00001 0.00003 0.00004 -0.00003 0.00003 0.00002 -0.00003 0.00005 -0.00001 0.00004 0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 0.00003 0.00002 0.00004 0.00002 -0.00003 0.00003 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00008 -0.00013 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00004 0.00002 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00046 -0.00047 0.00012 0.00000 0.00002 0.00002 -0.00008 0.00000 -0.00036 0.00007 -0.00002 -0.00044 0.00005 -0.00016 -0.00005 -0.00012 0.00000 0.00004 -0.00005 0.00006 -0.00002 -0.00012 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00032 0.00034 0.00042 0.00040 -0.00042 0.00001 -0.00008 0.00007 0.00007 -0.00004 0.00009 0.00004 -0.00005 -0.00006 -0.00003 -0.00020 0.00000 -0.00010 -0.00007 0.00023 -0.00002 0.00015 0.00014 0.00000 -0.00010 -0.00018 0.00019 0.00018 0.00002 -0.00033 0.00022 -0.00031 -0.00003 0.00003 0.00014 0.00024 -0.00020 -0.00019 0.00040 -0.00007 0.00006 -0.00006 -0.00009 -0.00026 -0.00021 0.00004 0.00021 0.00035 0.00035 0.00010 0.00011 -0.00033 0.00016 -0.00007 0.00042 0.00017 -0.00001 -0.00003 -0.00022 0.00005 -0.00009 -0.00008 -0.00022 -0.00087 -0.00097 -0.00092 -0.00083 -0.00093 -0.00087 -0.00066 -0.00076 -0.00070 -0.00007 0.00012 -0.00029 -0.00011 0.00094 0.00111 0.00138 0.00091 0.00107 0.00134 0.00115 0.00132 0.00158 0.00045 -0.00005 0.00059 0.00009 0.00051 0.00001 0.00040 0.00010 0.00022 0.00058 0.00028 0.00040 0.00031 0.00000 0.00013 -0.00127 -0.00139 -0.00107 -0.00115 -0.00127 -0.00095 -0.00158 -0.00171 -0.00138 0.00068 0.00079 0.00039 0.00086 0.00097 0.00057 0.00065 0.00077 0.00037 -0.00001 -0.00017 0.00037 0.00000 0.00007 0.00008 0.00005 0.00012 0.00010 -0.00013 0.00022 0.00020 -0.00010 0.00018 -0.00001 0.00012 0.00007 0.00003 0.00022 0.00005 0.00009 0.00008 0.00012 0.00006 0.00011 0.00007 -0.00005 0.00039 -0.00035 0.00011 0.00007 0.00037 -0.00003 0.00017 -0.00016 -0.00028 0.00015 0.00008 -0.00014 0.00015 -0.00023 0.00008 -0.00002 -0.00008 -0.00014 0.00011 0.00009 -0.00013 -0.00001 0.00007 -0.00002 0.00014 -0.00003 0.00044 -0.00013 0.00010 -0.00051 0.00028 -0.00022 -0.00014 0.00008 -0.00003 0.00027 -0.00020 0.00002 0.00069 -0.00016 -0.00014 -0.00042 0.00007 -0.00008 0.00027 0.00030 -0.00057 0.00133 0.00076 0.00046 -0.00012 -0.00041 -0.00039 0.00051 0.00053 -0.00031 -0.00038 0.00026 0.00019 0.00013 0.00011 0.00052 0.00050 -0.00167 -0.00154 -0.00154 -0.00169 -0.00156 -0.00155 -0.00225 -0.00212 -0.00211 0.00007 0.00020 0.00008 0.00022 0.00255 0.00300 0.00329 0.00247 0.00292 0.00320 0.00256 0.00301 0.00329 0.00046 0.00044 0.00057 0.00055 0.00043 0.00040 0.00127 0.00097 0.00092 0.00114 0.00084 0.00079 0.00117 0.00087 0.00082 -0.00270 -0.00252 -0.00225 -0.00293 -0.00275 -0.00248 -0.00333 -0.00314 -0.00288 0.00093 0.00089 0.00059 0.00112 0.00108 0.00078 0.00118 0.00115 0.00084 -0.00047 -0.00064 0.00049 0.00000 0.00009 0.00010 -0.00003 0.00012 -0.00026 -0.00006 0.00020 -0.00024 -0.00005 0.00002 -0.00007 0.00000 0.00007 0.00008 0.00017 0.00011 0.00007 -0.00003 0.00007 0.00006 0.00011 0.00007 -0.00007 0.00007 -0.00001 0.00053 0.00047 -0.00006 -0.00002 0.00009 -0.00010 -0.00021 0.00011 0.00017 -0.00009 0.00009 -0.00029 0.00005 -0.00022 -0.00008 -0.00024 0.00004 0.00032 -0.00016 0.00014 0.00021 -0.00002 0.00004 -0.00021 0.00062 0.00005 0.00012 -0.00084 0.00050 -0.00054 -0.00017 0.00011 0.00012 0.00051 -0.00040 -0.00017 0.00108 -0.00023 -0.00009 -0.00048 -0.00002 -0.00034 0.00004 0.00033 -0.00037 0.00168 0.00111 0.00057 -0.00001 -0.00074 -0.00023 0.00044 0.00095 -0.00013 -0.00038 0.00023 -0.00002 0.00018 0.00002 0.00044 0.00028 -0.00255 -0.00251 -0.00245 -0.00252 -0.00249 -0.00243 -0.00290 -0.00287 -0.00281 0.00000 0.00032 -0.00021 0.00011 0.00350 0.00411 0.00466 0.00338 0.00399 0.00454 0.00371 0.00433 0.00487 0.00091 0.00039 0.00116 0.00064 0.00094 0.00041 0.00167 0.00106 0.00114 0.00172 0.00111 0.00119 0.00148 0.00087 0.00095 -0.00397 -0.00391 -0.00332 -0.00408 -0.00402 -0.00343 -0.00491 -0.00485 -0.00426 0.00161 0.00169 0.00098 0.00197 0.00205 0.00135 0.00184 0.00191 0.00121 2.40464 2.68488 2.63631 1.92872 1.94754 1.94748 2.88857 2.92672 2.88689 2.07247 2.93984 2.90405 2.07064 2.82320 2.07395 2.92892 2.09408 2.09628 2.93028 2.09043 2.09519 2.92112 2.09691 2.09120 2.09537 2.09196 2.14456 2.01655 2.12208 1.92149 1.92165 1.91558 2.09903 2.01158 2.10380 1.97202 2.02102 2.10346 2.00945 2.08633 1.96836 2.03445 2.05100 2.04378 2.05264 2.02771 2.03986 1.97717 1.92222 1.88090 1.92933 1.88915 1.86039 1.97273 1.90155 1.91795 1.90989 1.90467 1.85324 1.92961 1.92858 1.90645 1.91282 1.92753 1.85763 1.94727 1.91078 1.91182 1.89560 1.93002 1.86644 2.11468 2.15628 2.01222 1.06034 -1.05396 -2.08264 2.08625 0.00039 -3.13933 -3.13974 0.00372 0.02645 -2.56032 2.58059 -0.00617 2.49340 -0.07302 -0.00321 -2.56963 -0.32006 -2.49086 1.76940 0.93240 -1.23841 3.02185 -2.87119 1.24118 -0.78173 -2.48718 0.05478 0.00337 2.54533 -0.27130 -2.39846 1.86100 -1.50845 2.64758 0.62385 2.30790 0.18074 -1.84298 0.58909 -2.55443 -0.58860 2.55107 -3.12639 0.01328 0.85621 -1.26453 2.98073 3.02315 0.90241 -1.13552 -1.22852 2.93392 0.89599 0.81402 -1.28480 2.95694 2.93649 0.83767 -1.20378 -1.32571 2.85866 0.81722 -1.13130 0.97641 3.01940 0.99873 3.10644 -1.13376 3.03985 -1.13563 0.90736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000035 0.009212 0.002236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062443e-06 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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 3 11 23 24 25 5 6 7 12 6 8 13 11 14 9 15 16 10 17 18 10 19 20 21 22 1.2727 1.4211 1.3948 1.0206 1.0305 1.0305 1.5286 1.5487 1.5278 1.0967 1.5556 1.5369 1.0958 1.494 1.0975 1.5499 1.1081 1.1093 1.5505 1.1062 1.1087 1.5458 1.1096 1.1066 1.1088 1.107 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 11 2 2 24 5 5 6 6 7 4 4 6 6 8 4 4 5 5 11 4 4 4 9 9 15 5 5 5 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 23 23 24 25 25 7 12 7 12 12 8 13 8 13 13 11 14 11 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 2 6 6 122.8777 115.5355 121.5867 110.0632 110.0752 109.7579 120.2666 115.2496 120.5443 113.0004 115.7892 120.5095 115.1385 119.5326 112.7951 116.5625 117.526 117.1041 117.6214 116.1766 116.8571 113.2926 110.1272 107.7558 110.5432 108.2382 106.6047 112.9934 108.9477 109.8835 109.4764 109.1008 106.2134 110.568 110.4933 109.2248 109.5671 110.4625 106.4445 111.5085 109.4928 109.5442 108.6372 110.5831 106.9586 121.1595 123.5272 115.3132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 11 11 23 23 3 3 23 23 7 7 12 12 7 7 12 12 5 5 5 6 6 6 12 12 12 8 8 13 13 4 4 4 6 6 6 13 13 13 4 4 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 3 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 25 24 25 1 6 1 6 8 13 8 13 11 14 11 14 9 15 16 9 15 16 9 15 16 11 14 11 14 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 60.6564 -60.4508 -119.3588 119.5341 0.0647 -179.8572 -179.9193 0.1588 1.5229 -146.6735 147.8441 -0.3523 142.8512 -4.1849 -0.2092 -147.2452 -18.192 -142.5719 101.5199 53.5667 -70.8133 173.2785 -164.341 71.2791 -44.6291 -142.5048 3.1202 0.2051 145.8301 -15.7448 -137.6573 106.3607 -86.6212 151.4663 35.4843 132.0202 10.1077 -105.8744 33.7 -146.3802 -33.7909 146.1289 -179.1825 0.7373 48.9618 -72.5132 170.7177 173.1154 51.6405 -65.1286 -70.4739 168.0511 51.282 46.8671 -73.3896 169.6104 168.482 48.2253 -68.7746 -75.6762 164.0671 47.0672 -64.911 55.8476 172.9426 57.1097 177.8683 -65.0367 174.0651 -65.1763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s4;s5;s7;s8s9;s1s2s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262512 0.000000 2.751570 1.419098 0.000000 3.015691 3.772894 4.996814 0.000000 3.026428 3.767921 4.992493 1.518121 0.000000 2.418427 2.447953 3.785624 1.535754 1.539287 0.000000 4.454727 4.840373 6.135050 1.512988 2.634713 2.639266 0.000000 4.466069 4.816116 6.113079 2.636164 1.514985 2.631075 3.065361 0.000000 5.383594 5.416149 6.812687 2.544668 2.918611 3.155135 1.536013 2.541696 0.000000 5.489901 5.802310 7.172357 2.907357 2.535905 3.434231 2.534343 1.536245 1.533975 0.000000 1.223832 1.403791 2.471774 2.589918 2.593238 1.489831 3.884105 3.878301 4.619756 4.865548 0.000000 2.732345 4.012589 5.025193 1.101585 2.247110 2.250424 2.190068 3.547433 3.496043 3.832609 2.734960 0.000000 2.753418 4.006150 5.019786 2.245228 1.100007 2.254236 3.538921 2.198059 3.950332 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1.106326 2.176175 5.662101 4.305969 4.971167 3.947601 2.571617 2.422536 4.325858 3.858634 1.766841 0.000000 5.783088 6.462176 7.780498 3.139120 2.897677 4.026922 2.753927 2.173566 2.172186 1.107870 5.364459 3.825147 3.491040 4.250569 3.806889 2.684833 2.429909 3.079676 3.089900 2.538418 0.000000 6.451913 6.563517 7.947470 3.975006 3.479083 4.315882 3.490960 2.174301 2.176965 1.105937 5.752607 4.931257 4.260029 4.118202 4.330878 3.841775 2.555010 2.437170 2.542566 2.464769 1.769455 0.000000 3.204822 1.017527 2.040476 4.090620 4.080127 2.679610 4.915833 4.877273 5.272449 5.763716 2.155761 4.534794 4.520131 2.372751 4.747320 5.928566 5.684346 4.444249 4.641079 6.227461 6.556159 6.405084 0.000000 2.706222 2.011536 1.031330 5.303107 5.061727 4.100069 6.584405 6.176207 7.229105 7.384197 2.719834 5.289089 4.881754 4.455631 6.603044 7.380248 6.636269 5.962943 6.869912 8.278580 7.939971 8.151954 2.729837 0.000000 2.709417 2.011341 1.031314 5.071923 5.309691 4.101641 6.197082 6.574860 7.076960 7.534844 2.721733 4.895734 5.300250 4.449748 5.981280 6.940770 7.211448 6.480296 6.749019 8.034019 8.046242 8.395360 2.729749 1.637230 0.000000 2.6141437 0.5485400 0.5337761 -9.90813 -9.90769 -9.89494 -9.89374 -9.89221 -9.89029 -0.97103 -0.88898 -0.80610 -0.73053 -0.71278 -0.67502 -0.60470 -0.56530 -0.54590 -0.51904 -0.48415 -0.46192 -0.45144 -0.44848 -0.41209 -0.40338 -0.39167 -0.38830 -0.35525 -0.35280 -0.33696 -0.33019 -0.31851 -0.29497 -0.29087 -0.26700 -0.24250 -0.23845 -0.21713 -0.21542 -0.20495 -0.01411 0.05685 0.07004 0.07856 0.08870 0.09466 0.10424 0.11798 0.12077 0.13087 0.13588 0.14514 0.15073 0.16122 0.17077 0.18005 0.18614 0.19414 0.20741 0.21739 0.22331 0.23649 0.24405 0.26284 0.27132 0.28130 0.28411 0.29790 0.31113 0.32349 0.33466 0.33921 0.35353 0.36397 0.36896 0.39368 0.41263 0.41769 0.42147 0.43415 0.43944 0.44641 0.46527 0.47955 0.48792 0.49007 0.51227 0.53462 0.54506 0.54979 0.55793 0.56594 0.58997 0.63812 0.64233 0.70039 0.74349 0.75874 0.78488 0.84377 0.87816 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13242 0.85929 0.96878 0.82840 1.27315 1.04844 1.09665 0.40990 0.38636 0.24475 1.15920 0.83116 0.82746 0.70650 0.87636 1.21512 0.99201 0.12538 0.50374 0.17754 1.15950 0.83092 0.85870 0.78188 0.84758 0.98062 1.18573 0.19211 0.20200 0.45984 1.17425 0.81423 0.73396 0.53588 0.88609 0.85746 0.89976 0.09496 0.05003 0.12935 1.17425 0.81423 0.73409 0.53124 0.88004 0.86829 0.89528 0.08441 0.04489 0.14642 1.17417 0.81418 0.73154 0.54905 0.85794 0.93184 0.89448 0.05614 0.17770 0.16654 1.17427 0.81423 0.72481 0.62539 0.87951 0.89000 0.90123 0.10537 0.14804 0.15350 1.17427 0.81423 0.72446 0.63677 0.86614 0.88955 0.91674 0.07225 0.15809 0.19772 1.17428 0.81426 0.72373 0.61959 0.89883 0.87639 0.88856 0.19460 0.09140 0.15838 1.17429 0.81427 0.72459 0.61512 0.88156 0.87693 0.90307 0.12965 0.09737 0.17300 1.17451 0.81401 0.79414 0.19188 0.91775 0.73863 0.84773 0.10706 0.15169 0.03232 0.51204 0.21959 0.51285 0.21863 0.51521 0.25646 0.51351 0.28342 0.51287 0.27913 0.51447 0.26867 0.51420 0.28430 0.51663 0.28065 0.51525 0.27086 0.51422 0.27667 0.51593 0.28141 0.49573 0.19130 0.50013 0.20266 0.50018 0.20275 2.0833 0.1447 -1.7261 2.7093 -67.9257 -64.5974 -69.1281 0.4534 0.7822 0.2874 -0.7086 2.6197 -1.9111 0.4534 0.7822 0.2874 -10.9564 -43.1913 -23.7571 -7.7941 -18.7650 12.4978 9.8600 -12.9527 -1.0536 -3.4688 -2217.8051 -402.9693 -297.8975 53.6549 -148.6224 32.2867 -11.5213 -6.5169 -17.5288 -415.2417 -484.8762 -111.0447 16.1490 -10.6000 16.4948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s4;s5;s7;s8s9;s1s2s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324312 0.000000 2.826733 1.421118 0.000000 3.011797 3.772808 5.006391 0.000000 3.018333 3.778927 5.011666 1.528581 0.000000 2.439712 2.441183 3.786853 1.548687 1.555587 0.000000 4.477611 4.866245 6.168079 1.527815 2.650465 2.671625 0.000000 4.488559 4.860972 6.163199 2.661562 1.536883 2.671845 3.079088 0.000000 5.413072 5.434420 6.835927 2.570836 2.945045 3.181506 1.549919 2.559543 0.000000 5.523186 5.844409 7.220767 2.944733 2.574474 3.479337 2.544644 1.550542 1.545810 0.000000 1.272729 1.394815 2.473287 2.601713 2.608968 1.493966 3.919083 3.922218 4.650073 4.914585 0.000000 2.653065 3.953778 4.976460 1.096732 2.229259 2.220042 2.234954 3.559620 3.544307 3.882991 2.686233 0.000000 2.659028 3.956776 4.978523 2.227178 1.095760 2.222914 3.543028 2.251406 3.986655 3.435285 2.691096 2.461900 0.000000 3.378284 2.601508 4.022350 2.269757 2.265106 1.097520 2.846619 2.820088 2.939671 3.444882 2.217650 3.125618 3.116045 0.000000 4.738383 4.830495 6.071665 2.174220 3.491006 3.036226 1.108102 4.030200 2.198978 3.508937 4.097496 2.663154 4.370734 3.040579 0.000000 5.029915 5.777092 7.015122 2.144377 3.219848 3.568323 1.109265 3.599245 2.169994 2.853006 4.703908 2.469235 3.924746 3.902287 1.777886 0.000000 4.938206 5.579201 6.780888 3.464926 2.165548 3.536273 3.984896 1.106153 3.503684 2.184371 4.582882 4.183652 2.393625 3.820371 5.006080 4.302644 0.000000 4.765612 4.636705 5.942220 3.291037 2.179507 2.794130 3.676786 1.108693 2.927669 2.181388 3.984879 4.264418 2.895793 2.585043 4.454325 4.396666 1.771334 0.000000 5.415325 4.968979 6.383535 2.938950 3.179398 3.008642 2.199465 2.777742 1.109599 2.183949 4.446118 3.988111 4.274342 2.398192 2.496877 3.091373 3.827389 2.716972 0.000000 6.433128 6.430857 7.824790 3.506794 4.010929 4.243298 2.180886 3.519487 1.106582 2.193184 5.687201 4.366123 5.018181 3.946388 2.561425 2.436963 4.350994 3.872675 1.775081 0.000000 5.799860 6.495142 7.822997 3.162426 2.933158 4.063831 2.733884 2.186522 2.171253 1.108763 5.406526 3.874942 3.576345 4.259687 3.782275 2.595261 2.443102 3.083750 3.090820 2.548418 0.000000 6.486017 6.606503 7.994606 4.012643 3.514223 4.358809 3.508915 2.185861 2.195022 1.106981 5.799602 4.980870 4.334260 4.134014 4.363834 3.805971 2.575017 2.431483 2.563774 2.492873 1.780665 0.000000 3.245514 1.020635 2.076478 4.031857 4.037895 2.612857 4.878479 4.867915 5.221689 5.741531 2.116255 4.431491 4.434347 2.325650 4.760526 5.892573 5.684273 4.460911 4.572178 6.164968 6.524230 6.387053 0.000000 2.829095 2.021494 1.030547 5.356260 5.114918 4.130276 6.653422 6.248070 7.279125 7.459682 2.758265 5.292155 4.885919 4.484685 6.704247 7.451987 6.713684 6.034940 6.881529 8.320700 8.021812 8.218162 2.750245 0.000000 2.826025 2.021610 1.030513 5.111562 5.362343 4.131109 6.253711 6.652856 7.122307 7.609848 2.757140 4.884938 5.294200 4.491696 6.061452 7.012249 7.290311 6.569061 6.764879 8.066550 8.117105 8.466783 2.751207 1.685820 0.000000 2.5596629 0.5417759 0.5283840 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4232 LenP2D= 14860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.91D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.008889268092 -496.956355465275 0.052533802817 -497.200000943940 -0.243645478665 -497.228330873080 -0.028329929140 -497.273559383724 -0.045228510643 -497.276418274584 -0.002858890860 -497.276717134469 -0.000298859885 -497.276734253245 -0.000017118776 -497.276734831326 -0.000000578081 -497.276948295354 -0.000213464028 -497.276948646620 -0.000000351266 -497.276948565426 0.000000081194 -497.276948669803 -0.000000104377 -497.276948671703 -0.000000001900 -497.276948671924 -0.000000000221 -497.276948671918 0.000000000006 -497.276948671921 -0.000000000003 -497.276948672 17 4.951529852653e+02 -2.417146250319e+03 7.956258037291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.19636236e-01 5.69487145e-02 -6.79082846e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018151596 -0.008269549 0.064763436 0.002519905 0.001105732 -0.008081295 -0.005984830 -0.001044123 0.008530123 -0.001336325 -0.009392242 0.008310990 -0.002031148 0.006278632 0.010624580 -0.009099486 -0.000839305 -0.001493120 0.003052730 -0.007660039 -0.002461856 0.006055501 0.009606738 -0.002059807 0.005540558 -0.002243859 -0.004708794 0.007814368 0.003190063 -0.000895514 0.011109522 0.007272867 -0.058711807 -0.003310313 0.005733565 -0.002254065 -0.004514782 -0.004875656 -0.003470161 0.002190007 0.001093273 -0.000302720 0.000009190 -0.000977213 0.000050582 0.000219650 0.001749636 0.000072596 -0.000550501 -0.001192271 -0.000237541 0.001123539 -0.000306631 -0.001050964 -0.000678747 0.001753605 -0.001478840 -0.000035070 -0.000748678 -0.000249115 -0.000615930 -0.001565856 0.000613672 0.000676012 0.000819868 -0.000579931 0.006250414 -0.000182435 -0.000470470 0.000158291 0.005993668 -0.001407232 -0.000410957 -0.005299790 -0.003052747 0.064763436 0.011184458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.283097360674 -497.283152075367 -0.000054714693 -497.283132829144 0.000019246224 -497.283155861350 -0.000023032207 -497.283156672649 -0.000000811299 -497.283156696712 -0.000000024062 -497.283156697002 -0.000000000290 -497.283156697051 -0.000000000049 -497.283156697060 -0.000000000009 -497.283156697 9 4.947945084496e+02 -2.408090222448e+03 7.913614617902e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.726140 -14.044949 -14.016912 -9.995082 -9.912352 -9.908557 -9.908177 -9.896990 -9.896337 -9.894500 -9.892440 -0.947164 -0.884205 -0.798045 -0.734554 -0.710490 -0.669931 -0.601915 -0.563691 -0.543098 -0.518403 -0.481397 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2.833209 3.049629 2.788896 2.832016 2.748979 3.131204 3.005429 3.003822 2.985852 2.940118 3.083143 3.013144 2.587100 2.746372 2.724211 2.686623 2.867440 3.095727 2.698249 2.866174 2.813624 2.969083 3.001274 3.333914 2.931298 5.140589 57.424795 57.413562 57.408446 57.415223 57.387650 57.376390 57.384786 57.370026 80.091773 80.054968 105.844868 4.947945084496D+02 PT669.200S 2018-03-28T04:12:09.000+02:00 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 O N N C C C C C C C C H H H H H H H H H H H H H H -0.248150 -0.414457 -0.498885 -0.175967 -0.173126 -0.353559 -0.416357 -0.450207 -0.440033 -0.389819 0.230288 0.268368 0.268520 0.228327 0.203072 0.207994 0.216859 0.201501 0.202713 0.213895 0.209110 0.202664 0.312961 0.297214 0.297075 0.00000 -9.90856 -9.90818 -9.89699 -9.89634 -9.89450 -9.89244 -0.94716 -0.88421 -0.79804 -0.73455 -0.71049 -0.66993 -0.60192 -0.56369 -0.54310 -0.51840 -0.48140 -0.46328 -0.45689 -0.45571 -0.40925 -0.39840 -0.39104 -0.38439 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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 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 -18.72614 -14.04495 -14.01691 -9.99508 -9.91235 -9.90856 -9.90818 -9.89699 -9.89634 -9.89450 -9.89244 -0.94716 -0.88421 -0.79804 -0.73455 -0.71049 -0.66993 -0.60192 -0.56369 -0.54310 -0.51840 -0.48140 -0.46328 -0.45689 -0.45571 -0.40925 -0.39840 -0.39104 -0.38439 -0.34946 -0.34690 -0.33374 -0.32747 -0.31870 -0.29334 -0.29052 -0.26943 -0.23998 -0.23509 -0.21902 -0.21324 -0.20041 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0.00015 0.00008 -0.00002 0.00088 -0.00607 -0.00290 0.01614 -0.00681 -0.00042 0.01921 0.02150 0.00204 -0.00744 -0.01921 0.06428 -0.11537 0.07815 -0.02069 0.01369 0.00720 0.00789 0.02009 0.04617 -0.02666 -0.00652 -0.00860 0.00867 0.00885 0.01275 0.00265 -0.02363 0.12038 0.02427 -0.00609 -0.16161 -0.58902 -0.69801 -0.03140 0.04224 0.30031 -0.09162 0.06867 -0.31489 0.05016 -0.62256 0.72268 -1.17849 -0.15104 -0.16259 -0.22633 0.32012 0.14681 -0.16702 -0.11433 -0.09005 -0.37713 -0.23757 0.00929 0.15006 -0.09573 -0.06946 -0.01027 0.02560 -0.07666 0.09241 -0.37380 -0.17976 0.20688 -0.13188 -0.08244 0.08928 -0.10626 -0.07961 0.00139 -0.19651 -0.21458 -0.22012 0.00183 0.38927 -0.52531 -0.54068 -0.08788 -0.30697 0.37304 0.29532 -0.38839 -0.32993 -0.28242 -0.84803 0.00703 -0.02801 0.14911 0.45471 0.41709 -0.07789 -0.74661 -0.03729 1.67523 -0.45801 0.75790 0.16778 -0.04195 -0.28328 0.22620 0.46175 0.08318 -0.15424 -0.10175 -0.03484 -0.00052 0.02501 0.07019 0.02425 0.13270 0.28156 -0.37023 0.06271 -0.05178 0.02014 -0.00363 0.01965 -0.00160 0.02326 -0.01239 -0.02821 0.01311 0.00668 -0.06940 0.05385 0.00662 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 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13251 0.85922 0.97173 0.85190 1.27865 1.04798 1.05297 0.43402 0.40101 0.25485 1.15919 0.83118 0.82634 0.70482 0.88009 1.21223 0.99079 0.12074 0.49721 0.17333 1.15943 0.83104 0.85131 0.77101 0.83951 0.98038 1.20808 0.18426 0.19960 0.48161 1.17429 0.81422 0.73445 0.55032 0.88217 0.85232 0.89434 0.09541 0.04734 0.13167 1.17430 0.81422 0.73438 0.54690 0.87366 0.86292 0.88877 0.08400 0.04526 0.15060 1.17419 0.81419 0.73051 0.55885 0.85328 0.92809 0.89054 0.05029 0.18333 0.17394 1.17429 0.81424 0.72462 0.63416 0.87461 0.88731 0.89827 0.10621 0.15124 0.14772 1.17429 0.81424 0.72422 0.64390 0.85732 0.88608 0.91636 0.07836 0.16124 0.18630 1.17431 0.81427 0.72323 0.62858 0.89573 0.87240 0.88429 0.18872 0.09173 0.15734 1.17431 0.81427 0.72433 0.62290 0.87737 0.87378 0.89995 0.13191 0.09811 0.17210 1.17457 0.81404 0.79334 0.21040 0.90805 0.72784 0.84055 0.10706 0.16327 0.02063 0.51304 0.21380 0.51361 0.21358 0.51460 0.26298 0.51318 0.28357 0.51255 0.28407 0.51458 0.27042 0.51382 0.28626 0.51531 0.28558 0.51488 0.27335 0.51383 0.28028 0.51519 0.28275 0.49461 0.19094 0.49760 0.19899 0.49759 0.19897 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 O N N C C C C C C C C H H H H H H H H H H H H H H -0.284817 -0.395923 -0.506222 -0.176525 -0.175020 -0.357213 -0.412664 -0.442319 -0.430600 -0.389020 0.240234 0.273159 0.272813 0.222422 0.203257 0.203384 0.215000 0.199927 0.199112 0.211771 0.205891 0.202061 0.314446 0.303412 0.303437 0.00000 7.31473449e-01 7.82470094e-02 -8.22179242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8592 0.1989 -2.0898 2.8042 -66.1138 -64.5536 -69.8141 0.2011 1.6648 0.1389 0.7133 2.2736 -2.9869 0.2011 1.6648 0.1389 -19.7254 -42.7549 -25.6215 -8.8935 -17.1599 8.7695 11.1695 -13.1683 -2.1469 -3.1669 -2189.5818 -403.3698 -309.8946 45.0066 -132.1935 29.5850 -12.4677 -1.4736 -18.5329 -412.8408 -493.8403 -113.1664 14.3829 -8.8885 16.8351 0 -497.2831567 8.728E-9 8.523E-5 0.5303509,1.6903653,-2.2207163,0.1494887,1.2377014,0.1032365 C01[X(C8H14N2O1)] 0.7314734 0.078247 -0.8221792 @ 0.000050219 0.000040527 -0.000168763 -0.000208977 0.000086691 -0.000249425 0.000196141 -0.000018286 -0.000026529 -0.000004271 -0.000028684 0.000079055 -0.000003758 0.000040223 0.000037739 -0.000004702 0.000026910 -0.000150225 -0.000014795 0.000037202 0.000019096 -0.000037331 -0.000065819 0.000023480 0.000029369 -0.000003421 0.000005056 -0.000053430 0.000001596 -0.000058352 0.000003179 -0.000156840 0.000499800 -0.000003146 -0.000001790 -0.000052195 -0.000019391 -0.000006418 -0.000038940 0.000004728 0.000005476 0.000014558 0.000009090 -0.000034564 -0.000011792 0.000014316 -0.000012597 -0.000009898 0.000051903 -0.000006860 0.000024761 -0.000010479 0.000087734 0.000036087 -0.000000825 0.000000786 -0.000045945 0.000026891 0.000015057 -0.000010557 0.000030035 -0.000014966 0.000021461 0.000017182 0.000019468 -0.000005753 0.000009106 0.000000383 0.000007904 -0.000042013 0.000048690 0.000033496 -0.000039041 -0.000060498 0.000025883 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s4;s5;s7;s8s9;s1s2s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286083 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s4;s5;s7;s8s9;s1s2s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29469.inp" -scrdir="/scratch/" chk=000286083-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 000286083 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000456 0.000117 0.055735 0.012292 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.623869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.6510803080 138 320 138 42 42 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 25 25 25 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 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s4;s5;s7;s8s9;s1s2s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324312 0.000000 2.826733 1.421118 0.000000 3.011797 3.772808 5.006392 0.000000 3.018332 3.778927 5.011666 1.528581 0.000000 2.439712 2.441183 3.786852 1.548688 1.555587 0.000000 4.477611 4.866245 6.168079 1.527814 2.650465 2.671626 0.000000 4.488558 4.860973 6.163199 2.661562 1.536884 2.671846 3.079089 0.000000 5.413072 5.434420 6.835927 2.570836 2.945045 3.181506 1.549920 2.559543 0.000000 5.523185 5.844409 7.220768 2.944733 2.574474 3.479337 2.544644 1.550543 1.545810 0.000000 1.272728 1.394815 2.473287 2.601714 2.608968 1.493965 3.919084 3.922219 4.650073 4.914585 0.000000 2.653065 3.953778 4.976460 1.096733 2.229258 2.220043 2.234954 3.559620 3.544307 3.882991 2.686234 0.000000 2.659028 3.956776 4.978523 2.227179 1.095760 2.222915 3.543029 2.251406 3.986655 3.435285 2.691097 2.461901 0.000000 3.378283 2.601508 4.022350 2.269757 2.265105 1.097520 2.846619 2.820088 2.939671 3.444882 2.217650 3.125618 3.116045 0.000000 4.738382 4.830494 6.071665 2.174220 3.491005 3.036226 1.108102 4.030200 2.198978 3.508938 4.097495 2.663154 4.370735 3.040579 0.000000 5.029915 5.777092 7.015122 2.144377 3.219848 3.568324 1.109265 3.599246 2.169994 2.853006 4.703909 2.469235 3.924747 3.902287 1.777887 0.000000 4.938206 5.579201 6.780888 3.464927 2.165549 3.536274 3.984897 1.106153 3.503685 2.184371 4.582883 4.183653 2.393626 3.820372 5.006081 4.302644 0.000000 4.765611 4.636705 5.942219 3.291037 2.179508 2.794130 3.676787 1.108693 2.927670 2.181388 3.984880 4.264418 2.895793 2.585043 4.454325 4.396666 1.771335 0.000000 5.415324 4.968978 6.383534 2.938948 3.179398 3.008641 2.199465 2.777742 1.109598 2.183949 4.446117 3.988111 4.274342 2.398192 2.496877 3.091373 3.827389 2.716972 0.000000 6.433127 6.430857 7.824790 3.506793 4.010929 4.243298 2.180886 3.519487 1.106582 2.193184 5.687201 4.366123 5.018181 3.946388 2.561425 2.436962 4.350994 3.872675 1.775082 0.000000 5.799859 6.495142 7.822997 3.162426 2.933158 4.063831 2.733884 2.186522 2.171253 1.108762 5.406526 3.874942 3.576345 4.259687 3.782275 2.595261 2.443103 3.083750 3.090819 2.548418 0.000000 6.486016 6.606502 7.994606 4.012642 3.514223 4.358809 3.508915 2.185861 2.195022 1.106981 5.799602 4.980870 4.334260 4.134014 4.363834 3.805971 2.575018 2.431483 2.563773 2.492873 1.780666 0.000000 3.245514 1.020635 2.076478 4.031858 4.037895 2.612857 4.878479 4.867916 5.221689 5.741531 2.116255 4.431492 4.434348 2.325650 4.760526 5.892573 5.684274 4.460911 4.572178 6.164968 6.524230 6.387053 0.000000 2.829095 2.021493 1.030546 5.356260 5.114918 4.130275 6.653421 6.248070 7.279124 7.459682 2.758264 5.292155 4.885919 4.484684 6.704246 7.451987 6.713684 6.034939 6.881528 8.320699 8.021811 8.218161 2.750244 0.000000 2.826025 2.021610 1.030513 5.111562 5.362343 4.131108 6.253711 6.652856 7.122307 7.609848 2.757140 4.884938 5.294200 4.491696 6.061452 7.012249 7.290312 6.569061 6.764878 8.066550 8.117105 8.466782 2.751207 1.685820 0.000000 C8H14N2O 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 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s4;s5;s7;s8s9;s1s2s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.5596625 0.5417759 0.5283840 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= 4465 NPrTT= 22428 LenC2= 4232 LenP2D= 14860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.91D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.017700333416 -496.914192337856 0.103507995560 -497.192161256087 -0.277968918231 -497.243349989802 -0.051188733715 -497.278493466808 -0.035143477007 -497.282680148096 -0.004186681288 -497.283039172563 -0.000359024468 -497.283059489640 -0.000020317076 -497.283060259586 -0.000000769946 -497.283144959241 -0.000084699655 -497.283145177346 -0.000000218105 -497.283145057878 0.000000119468 -497.283145299181 -0.000000241303 -497.283145301305 -0.000000002125 -497.283145301422 -0.000000000116 -497.283145301422 0.000000000000 -497.283145301 16 4.947945932594e+02 -2.408090459390e+03 7.913616405206e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.20D+02 6.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 3.29D+01 1.40D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 6.99D-02 3.71D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 2.67D-05 9.11D-04. 38 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 2.44D-09 5.57D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.22D-13 3.98D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.086 0.370 85.528 1.797 0.879 86.835 176.479 1.079 137.042 6.387 7.312 170.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT852S 2018-03-28T04:15:53.000+02:00 -18.72614 -14.04494 -14.01691 -9.99508 -9.91234 -9.90854 -9.90816 -9.89699 -9.89633 -9.89451 -9.89245 -0.94716 -0.88420 -0.79804 -0.73455 -0.71050 -0.66993 -0.60191 -0.56369 -0.54310 -0.51840 -0.48139 -0.46328 -0.45689 -0.45570 -0.40926 -0.39839 -0.39104 -0.38439 -0.34946 -0.34689 -0.33374 -0.32747 -0.31870 -0.29334 -0.29053 -0.26943 -0.23998 -0.23508 -0.21901 -0.21323 -0.20040 -0.02087 0.05145 0.06673 0.07709 0.09008 0.09532 0.10441 0.11775 0.11899 0.12865 0.13234 0.14510 0.15010 0.16010 0.16922 0.17757 0.18159 0.19221 0.20542 0.21378 0.22048 0.23394 0.23759 0.25956 0.26977 0.27954 0.28497 0.29765 0.30881 0.32222 0.33281 0.34073 0.35245 0.36081 0.36909 0.39079 0.40489 0.40933 0.41718 0.43212 0.43476 0.44431 0.45895 0.47391 0.48194 0.48460 0.51104 0.51392 0.53422 0.54277 0.55093 0.56756 0.58927 0.63129 0.64108 0.70543 0.73846 0.75024 0.78533 0.84134 0.87725 0.89920 0.92057 0.93718 0.94495 0.95821 0.97266 0.98638 0.99457 1.00754 1.04655 1.10259 1.11838 1.12026 1.15566 1.16199 1.18934 1.19540 1.27258 1.32216 1.37820 1.40348 1.41261 1.45794 1.70062 22.37247 22.49251 22.58495 22.60307 22.64134 22.65813 22.67751 22.68564 31.40355 31.47451 41.56516 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 O N N C C C C C C C C H H H H H H H H H H H H H H -0.284811 -0.395931 -0.506226 -0.176109 -0.174994 -0.357451 -0.412764 -0.442281 -0.430769 -0.389141 0.240315 0.273074 0.272810 0.222410 0.203269 0.203405 0.215001 0.199920 0.199156 0.211831 0.205915 0.202075 0.314448 0.303407 0.303440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.284811 -0.081482 0.100620 0.096965 0.097816 -0.135041 -0.006089 -0.027360 -0.019782 0.018849 0.240315 0.00000 7.12967290e-01 -1.80255019e-01 -8.22731955e-01 1.27085777e+02 3.70279290e-01 8.55278857e+01 1.79665688e+00 8.78748405e-01 8.68351775e+01 -15.2692 0.0000 0.0005 0.0005 2.0017 9.7897 48.1442 76.8899 100.9994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.8591 76.8222 100.9955 142.2591 158.0166 211.6886 253.3630 276.9013 285.4504 336.4714 406.6671 434.2949 478.2318 541.0452 624.3520 683.0588 721.4055 775.1607 785.9980 789.6723 827.8941 842.9380 873.2980 907.5044 943.0675 954.4054 991.8299 1006.0982 1044.3034 1077.7022 1083.7042 1093.3815 1126.4135 1138.4526 1152.7169 1171.0525 1220.7293 1241.7855 1250.2362 1265.0160 1285.5535 1311.7165 1318.6778 1328.5112 1338.4409 1348.9309 1353.8244 1416.1858 1445.9642 1461.5048 1467.4702 1470.7454 1479.7770 1601.9457 1681.0203 2967.3217 2969.9329 2973.4709 2975.3765 3020.0355 3031.6286 3035.9533 3045.7956 3098.7232 3112.4137 3128.3123 3388.1596 3501.1616 3552.6339 4.4112 2.9905 3.9376 1.2957 2.9009 2.4670 3.4858 3.8452 2.5994 1.7065 3.7333 2.7523 3.9469 1.1738 2.0500 4.2691 3.6944 3.3227 1.7509 1.8317 2.6058 2.9583 2.0008 2.2218 1.9521 1.7681 3.3029 1.7754 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