Gaussian 09 GINC-KIMIK2031 CBGUSER 000205490 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:7,8,17,15,16,5,6,13,14,10,3,4,9,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,15.3,17.1/rA:38O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s9;s1s10;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12382.inp" -scrdir="/scratch/" chk=000205490.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 000205490 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 3 4 9 5 18 19 6 20 21 7 22 23 8 24 25 8 26 27 28 29 10 30 31 11 32 33 12 13 14 15 34 16 35 17 36 17 37 38 1.2146 1.4912 1.5007 1.4996 1.5395 1.1115 1.1144 1.5361 1.1156 1.1128 1.5336 1.1064 1.1066 1.5344 1.1076 1.1081 1.5339 1.108 1.1078 1.1081 1.1077 1.5395 1.1107 1.1133 1.509 1.1088 1.1126 1.499 1.4017 1.4044 1.3975 1.09 1.3969 1.094 1.3993 1.0887 1.3985 1.0889 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 2 2 2 10 10 30 9 9 9 11 11 32 1 1 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 9 9 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 10 12 12 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 114.9332 111.8451 110.2556 116.658 108.2228 106.1958 109.6022 109.915 105.6525 114.4094 105.0188 112.2888 108.9742 109.0349 106.7281 112.2343 110.2884 109.3263 109.9974 109.174 105.5967 112.8532 110.3247 108.4439 110.4325 109.0838 105.4035 113.355 109.2618 109.622 109.0188 109.6324 105.6608 113.6075 109.1316 109.6914 108.8959 109.5903 105.6105 108.1115 113.5006 110.7225 109.9915 108.6786 105.7481 111.7175 110.3669 108.9318 110.3536 110.3002 104.9484 122.1797 120.6731 117.14 122.5547 117.8175 119.6244 120.034 120.5681 119.3966 120.2568 119.1677 120.5744 120.1361 119.9002 119.9636 119.897 119.9656 120.1369 120.0482 119.95 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 4 4 4 9 9 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 9 9 32 32 33 33 1 1 10 10 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 19 5 18 19 6 20 21 6 20 21 10 30 31 10 30 31 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 11 32 33 11 32 33 11 32 33 1 12 1 12 1 12 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -45.0282 -169.1182 77.8396 81.6768 -42.4131 -155.4554 -34.2017 -153.6373 90.7649 -161.7154 78.849 -36.7489 86.3398 -35.9671 -154.7133 -144.4585 93.2346 -25.5116 90.7413 -32.2838 -147.9684 -145.8765 91.0984 -24.5862 -30.1778 -153.2029 91.1126 89.0991 -34.9637 -149.9321 -153.71 82.2272 -32.7412 -37.568 -161.6309 83.4007 -69.9862 168.2172 52.8662 53.2026 -68.5939 176.0551 168.636 46.8395 -68.5115 -76.991 161.2936 46.0373 47.0125 -74.7029 170.0408 162.405 40.6897 -74.5666 55.9222 177.7687 -67.1615 177.8544 -60.2991 54.7707 -66.9246 54.9219 169.9917 172.8993 -63.9244 50.7979 -62.6681 60.5083 175.2305 52.6635 175.8399 -69.4378 -3.9379 175.088 -127.1218 51.9041 117.3741 -63.6001 -160.3728 18.9607 20.5858 -160.0807 179.7778 0.2017 0.4559 -179.1202 179.9357 -0.44 -0.7105 178.9138 0.0568 -179.8652 179.6378 -0.2841 0.4499 -179.8021 -179.1691 0.5789 -0.3203 179.8455 179.6016 -0.2326 0.0666 179.9008 -179.6809 0.1533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9030 LenP2D= 29086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00277 0.00398 0.00455 0.00584 0.00619 0.00732 0.00756 0.01548 0.01661 0.02046 0.02058 0.02080 0.02098 0.02103 0.02107 0.02111 0.02114 0.02123 0.02556 0.03204 0.03539 0.03682 0.03928 0.04269 0.04473 0.04672 0.04770 0.04890 0.05021 0.05322 0.05398 0.05422 0.05785 0.06040 0.06996 0.07827 0.08277 0.08564 0.08700 0.08822 0.08964 0.09211 0.09511 0.09672 0.10126 0.12336 0.12490 0.12812 0.12927 0.13119 0.14635 0.15951 0.15999 0.16000 0.16008 0.16018 0.16539 0.19320 0.20670 0.21961 0.21999 0.22007 0.22297 0.23617 0.23807 0.24824 0.25111 0.25736 0.27478 0.27780 0.28395 0.28719 0.28943 0.29178 0.31149 0.31916 0.32071 0.32173 0.32221 0.32289 0.32384 0.32478 0.32563 0.32628 0.32700 0.32798 0.32808 0.32830 0.32840 0.32918 0.32953 0.32987 0.33453 0.34080 0.34205 0.34479 0.34882 0.34952 0.34963 0.35103 0.41616 0.41794 0.45309 0.45762 0.45873 0.47769 0.87259 RFO step: Lambda=-1.11469020D-07. 1 2 3 0.00135995 0.00000266 0.00000000 0.00000073 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.39561 2.80633 2.81548 2.80420 2.94853 2.08990 2.09548 2.92100 2.09533 2.11774 2.92496 2.09650 2.09502 2.93038 2.09342 2.09353 2.92469 2.09510 2.09853 2.09535 2.09743 2.91059 2.10975 2.08783 2.88973 2.09511 2.09539 2.84675 2.68576 2.68682 2.66731 2.06936 2.66165 2.06978 2.67308 2.07026 2.67668 2.07028 2.07088 2.03396 1.99403 1.93621 2.04753 1.86460 1.90358 1.90892 1.88336 1.84588 2.01384 1.86549 1.94405 1.90876 1.87257 1.85268 1.96345 1.91838 1.89710 1.93132 1.89328 1.85672 1.98774 1.92113 1.87268 1.93910 1.88309 1.85352 2.00653 1.91307 1.88496 1.89348 1.90421 1.85579 2.01955 1.90433 1.88303 1.89020 1.90475 1.85525 1.95831 1.96877 1.88755 1.91442 1.88585 1.84332 1.97512 1.93804 1.89443 1.89709 1.91220 1.84220 2.11189 2.09983 2.07145 2.13888 2.06605 2.07825 2.10084 2.10014 2.08219 2.10400 2.05878 2.12040 2.09617 2.09330 2.09372 2.09443 2.09470 2.09406 2.09267 2.09466 2.09585 -0.77824 -2.92701 1.36857 1.51741 -0.63136 -2.61896 -0.60052 -2.72704 1.53968 -2.92262 1.23404 -0.78243 1.31219 -0.86064 -2.89269 -2.62900 1.48136 -0.55069 1.54298 -0.61757 -2.64318 -2.61422 1.50842 -0.51719 -0.61413 -2.77468 1.48290 1.50295 -0.68790 -2.69750 -2.67712 1.41521 -0.59439 -0.67487 -2.86572 1.40786 -1.15908 2.98617 0.97133 0.99426 -1.14367 3.12467 3.02487 0.88693 -1.12791 -1.25689 2.89020 0.88163 0.92440 -1.21169 3.06292 2.94948 0.81338 -1.19519 0.90684 3.05042 -1.22012 3.05528 -1.08433 0.92831 -1.21313 0.93044 2.94308 3.04501 -1.09911 0.91840 -1.03555 1.10352 3.12102 0.96572 3.10478 -1.16090 -0.01101 3.13551 -2.17268 0.97383 2.10562 -1.03105 -3.10334 0.03562 0.03337 -3.11086 3.13878 0.00196 -0.00016 -3.13698 -3.14044 0.00023 -0.00139 3.13928 0.00158 -3.13903 3.13845 -0.00216 0.00151 -3.14074 -3.13913 0.00181 -0.00147 3.14079 3.13914 -0.00178 -0.00007 3.14085 -3.14101 -0.00009 0.00023 0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 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0.00005 0.00006 -0.00009 0.00005 -0.00004 0.00008 0.00010 -0.00013 0.00000 -0.00011 0.00004 -0.00009 0.00003 -0.00004 0.00003 0.00003 0.00004 0.00003 -0.00008 -0.00006 0.00007 -0.00002 0.00007 -0.00009 -0.00007 -0.00008 0.00020 -0.00002 0.00007 0.00000 0.00014 -0.00003 -0.00011 0.00005 -0.00006 -0.00001 -0.00007 0.00008 -0.00011 0.00008 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00008 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00010 0.00021 0.00023 -0.00076 -0.00065 -0.00064 -0.00021 -0.00005 -0.00008 0.00053 0.00069 0.00066 0.00019 0.00005 0.00006 -0.00054 -0.00068 -0.00067 0.00023 0.00033 0.00032 0.00000 0.00009 0.00008 0.00021 0.00031 0.00030 0.00007 -0.00007 -0.00011 -0.00020 -0.00034 -0.00038 -0.00004 -0.00019 -0.00022 -0.00016 -0.00015 -0.00020 -0.00017 -0.00017 -0.00022 -0.00024 -0.00024 -0.00029 0.00018 0.00013 0.00013 0.00038 0.00033 0.00033 0.00037 0.00032 0.00031 -0.00012 -0.00014 -0.00004 -0.00012 -0.00014 -0.00004 -0.00003 -0.00006 0.00004 0.00038 0.00034 0.00033 0.00038 0.00034 0.00033 0.00055 0.00051 0.00050 0.00088 0.00096 0.00078 0.00086 0.00089 0.00096 0.00016 0.00018 0.00009 0.00010 -0.00006 -0.00011 -0.00007 -0.00012 0.00005 0.00002 0.00006 0.00003 0.00002 0.00003 0.00006 0.00007 0.00000 -0.00001 0.00003 0.00002 0.00005 -0.00001 0.00004 -0.00002 -0.00006 0.00000 -0.00005 0.00001 0.00025 0.00011 -0.00006 0.00016 -0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00005 -0.00003 0.00001 0.00007 -0.00001 0.00005 -0.00005 -0.00004 -0.00001 -0.00003 -0.00001 -0.00007 -0.00009 0.00008 -0.00008 0.00007 -0.00010 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00017 -0.00015 -0.00035 -0.00001 -0.00012 -0.00006 -0.00001 0.00007 0.00014 0.00009 -0.00025 0.00007 -0.00003 -0.00001 0.00012 -0.00005 0.00007 0.00002 -0.00002 0.00002 -0.00004 0.00005 0.00013 -0.00013 0.00002 -0.00015 0.00007 -0.00008 0.00007 -0.00005 0.00001 0.00000 0.00006 0.00005 -0.00009 -0.00011 0.00004 0.00000 0.00011 0.00005 -0.00004 -0.00016 0.00016 -0.00006 0.00004 0.00001 0.00003 0.00010 -0.00038 0.00024 0.00000 -0.00007 -0.00011 0.00018 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00009 0.00010 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00011 0.00003 -0.00087 -0.00076 -0.00084 -0.00013 0.00003 -0.00001 0.00062 0.00078 0.00074 -0.00046 -0.00069 -0.00061 -0.00121 -0.00144 -0.00136 0.00026 0.00027 0.00027 0.00009 0.00009 0.00009 0.00029 0.00030 0.00030 0.00001 -0.00015 -0.00023 -0.00026 -0.00043 -0.00051 -0.00014 -0.00030 -0.00038 -0.00014 -0.00014 -0.00023 -0.00010 -0.00010 -0.00019 -0.00014 -0.00015 -0.00023 0.00021 0.00018 0.00015 0.00044 0.00041 0.00038 0.00044 0.00041 0.00039 -0.00009 -0.00013 0.00002 -0.00005 -0.00009 0.00006 0.00003 -0.00002 0.00014 0.00139 0.00092 0.00100 0.00150 0.00103 0.00112 0.00160 0.00113 0.00121 0.00253 0.00241 0.00277 0.00264 0.00284 0.00271 -0.00136 -0.00124 -0.00124 -0.00111 0.00016 0.00000 0.00003 -0.00013 -0.00005 -0.00002 0.00008 0.00010 -0.00012 -0.00006 0.00004 0.00010 -0.00009 -0.00003 -0.00012 -0.00006 0.00010 0.00005 0.00005 -0.00001 0.00000 0.00005 -0.00005 0.00000 2.39586 2.80644 2.81542 2.80436 2.94851 2.08987 2.09548 2.92099 2.09530 2.11777 2.92501 2.09647 2.09502 2.93044 2.09341 2.09358 2.92464 2.09505 2.09852 2.09533 2.09743 2.91052 2.10965 2.08791 2.88965 2.09518 2.09529 2.84670 2.68576 2.68681 2.66729 2.06934 2.66165 2.06975 2.67304 2.07026 2.67666 2.07027 2.07087 2.03378 1.99388 1.93587 2.04752 1.86448 1.90352 1.90892 1.88343 1.84603 2.01394 1.86524 1.94412 1.90873 1.87256 1.85280 1.96339 1.91845 1.89711 1.93130 1.89330 1.85668 1.98779 1.92126 1.87255 1.93912 1.88294 1.85358 2.00645 1.91314 1.88491 1.89348 1.90421 1.85585 2.01960 1.90424 1.88292 1.89025 1.90475 1.85536 1.95837 1.96872 1.88738 1.91459 1.88579 1.84336 1.97513 1.93808 1.89453 1.89671 1.91244 1.84220 2.11183 2.09972 2.07163 2.13884 2.06607 2.07827 2.10082 2.10015 2.08221 2.10399 2.05869 2.12050 2.09618 2.09331 2.09370 2.09443 2.09472 2.09404 2.09268 2.09463 2.09588 -0.77825 -2.92690 1.36861 1.51653 -0.63212 -2.61980 -0.60065 -2.72701 1.53966 -2.92200 1.23482 -0.78169 1.31173 -0.86134 -2.89330 -2.63020 1.47992 -0.55205 1.54324 -0.61730 -2.64291 -2.61413 1.50852 -0.51710 -0.61384 -2.77438 1.48320 1.50297 -0.68805 -2.69773 -2.67739 1.41478 -0.59490 -0.67501 -2.86602 1.40748 -1.15922 2.98603 0.97110 0.99416 -1.14378 3.12448 3.02473 0.88679 -1.12814 -1.25669 2.89038 0.88178 0.92484 -1.21128 3.06330 2.94992 0.81380 -1.19480 0.90675 3.05028 -1.22010 3.05523 -1.08443 0.92837 -1.21311 0.93042 2.94322 3.04640 -1.09819 0.91940 -1.03404 1.10455 3.12214 0.96732 3.10591 -1.15969 -0.00847 3.13791 -2.16991 0.97647 2.10846 -1.02834 -3.10470 0.03438 0.03213 -3.11197 3.13894 0.00196 -0.00013 -3.13711 -3.14049 0.00021 -0.00131 3.13938 0.00147 -3.13909 3.13849 -0.00207 0.00142 -3.14077 -3.13925 0.00175 -0.00137 3.14084 3.13919 -0.00179 -0.00007 3.14091 -3.14106 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000019 0.007981 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719705e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 3 4 9 5 18 19 6 20 21 7 22 23 8 24 25 8 26 27 28 29 10 30 31 11 32 33 12 13 14 15 34 16 35 17 36 17 37 38 1.2677 1.485 1.4899 1.4839 1.5603 1.1059 1.1089 1.5457 1.1088 1.1207 1.5478 1.1094 1.1086 1.5507 1.1078 1.1078 1.5477 1.1087 1.1105 1.1088 1.1099 1.5402 1.1164 1.1048 1.5292 1.1087 1.1088 1.5064 1.4212 1.4218 1.4115 1.0951 1.4085 1.0953 1.4145 1.0955 1.4164 1.0955 1.0959 -DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 2 2 2 10 10 30 9 9 9 11 11 32 1 1 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 9 9 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 10 12 12 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 116.5372 114.2493 110.9369 117.315 106.8337 109.0672 109.3732 107.9085 105.7613 115.3847 106.8847 111.3861 109.3639 107.2902 106.1508 112.4972 109.915 108.6956 110.6564 108.4767 106.3824 113.8892 110.0724 107.2965 111.1025 107.893 106.1986 114.9656 109.6111 108.0004 108.4882 109.1031 106.329 115.7117 109.1099 107.8896 108.3005 109.134 106.2979 112.2031 112.802 108.1485 109.6882 108.0515 105.6146 113.1661 111.0417 108.5427 108.6954 109.5609 105.55 121.0026 120.3115 118.6853 122.5486 118.376 119.0752 120.3692 120.3293 119.3009 120.5505 117.9593 121.4902 120.1014 119.937 119.9615 120.0022 120.0172 119.9805 119.9013 120.0151 120.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 4 4 4 9 9 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 9 9 32 32 33 33 1 1 10 10 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 19 5 18 19 6 20 21 6 20 21 10 30 31 10 30 31 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 11 32 33 11 32 33 11 32 33 1 12 1 12 1 12 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -44.5901 -167.7055 78.4134 86.941 -36.1744 -150.0556 -34.4071 -156.248 88.217 -167.4538 70.7053 -44.8297 75.183 -49.3111 -165.7391 -150.6303 84.8755 -31.5525 88.4061 -35.3839 -151.4429 -149.7837 86.4263 -29.6327 -35.1871 -158.9772 84.9639 86.1128 -39.4135 -154.5554 -153.3879 81.0857 -34.0561 -38.6671 -164.1935 80.6647 -66.4105 171.095 55.653 56.9669 -65.5276 179.0303 173.3121 50.8176 -64.6245 -72.0146 165.5962 50.5135 52.9643 -69.4249 175.4924 168.9926 46.6035 -68.4793 51.9584 174.776 -69.908 175.0546 -62.1278 53.1882 -69.5074 53.3102 168.6262 174.4665 -62.9742 52.6202 -59.3324 63.2269 178.8213 55.3316 177.8909 -66.5147 -0.6306 179.6514 -124.4853 55.7966 120.6432 -59.0748 -177.8081 2.0409 1.9119 -178.239 179.8389 0.1124 -0.0091 -179.7356 -179.934 0.0132 -0.0796 179.8676 0.0907 -179.8532 179.8201 -0.1238 0.0864 -179.951 -179.8589 0.1036 -0.0843 179.954 179.8596 -0.1021 -0.0041 179.9577 -179.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:7,8,17,15,16,5,6,13,14,10,3,4,9,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,15.3,17.1/rA:38O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s9;s1s10;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.225129 0.000000 5.060229 1.491247 0.000000 5.017589 1.500722 2.522469 0.000000 5.723103 2.579522 1.539500 3.003391 0.000000 6.503226 2.552874 2.880470 1.536120 3.055770 0.000000 7.041208 3.408505 2.551190 3.258792 1.533558 2.567502 0.000000 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6.320456 6.190548 7.677115 7.443544 8.717121 8.617685 1.766042 0.000000 5.039987 2.099726 3.405742 1.108803 4.129319 2.180655 4.352513 3.495012 2.749670 3.892260 4.941553 6.240252 6.656048 7.341110 8.016533 8.592159 8.892088 4.182911 3.707187 0.000000 4.933839 2.166411 3.054789 1.120660 3.106976 2.162134 3.398007 2.658959 2.618675 4.127435 5.072605 6.525861 7.125895 7.541685 8.535895 8.883796 9.326341 3.886385 3.694752 1.782307 0.000000 5.305535 2.728991 2.201042 2.990411 1.109417 3.399083 2.199563 2.859879 3.112164 4.270279 5.261105 6.561310 7.027123 7.605909 8.375050 8.863721 9.207197 2.711839 3.074189 4.044810 2.664849 0.000000 6.244963 3.467400 2.184612 4.122227 1.108635 4.174061 2.170823 3.538293 4.069928 4.768732 5.897853 6.942144 7.101506 8.083991 8.336685 9.185529 9.300575 2.344463 2.667207 5.183204 4.171456 1.775860 0.000000 6.921116 2.703280 2.836175 2.189027 3.354849 1.107790 2.854136 2.206537 4.151293 5.084114 6.509680 7.654210 7.690509 8.956334 8.997140 10.098683 10.119621 3.855336 2.366691 2.664594 3.077853 3.920985 4.271678 0.000000 7.168275 3.438205 4.010183 2.152872 4.182278 1.107846 3.536739 2.165084 4.595688 5.822361 7.045883 8.347071 8.629492 9.518874 9.986952 10.762842 10.976105 5.077318 3.909981 2.325856 2.602430 4.340962 5.240165 1.771794 0.000000 7.824253 4.408652 3.532504 4.219389 2.185598 3.549642 1.108677 2.170877 5.359764 6.474390 7.670372 8.904994 9.154332 10.049535 10.465796 11.254586 11.445862 4.289717 3.653536 5.288411 4.106723 2.571418 2.442835 3.880624 4.327116 0.000000 7.736037 3.793252 2.768713 3.828568 2.165937 2.950082 1.110494 2.180240 5.048470 5.929469 7.323884 8.425823 8.432146 9.707281 9.697509 10.822298 10.820677 3.578579 2.368673 4.803044 4.197565 3.097523 2.509446 2.756906 3.850069 1.776136 0.000000 8.308042 4.386181 4.143035 3.523264 3.537999 2.181723 2.168520 1.108813 5.620452 6.871194 8.166389 9.472370 9.704856 10.675575 11.062002 11.920414 12.098542 5.210428 3.958123 4.276848 3.639752 3.879746 4.330514 2.598572 2.402545 2.495944 2.448192 0.000000 7.043072 3.710190 3.730821 2.748256 2.938653 2.166553 2.180212 1.109914 4.593127 6.022900 7.117015 8.528924 8.993457 9.602966 10.392104 10.921409 11.280358 4.739285 4.035012 3.607026 2.346320 2.757984 3.871127 3.099453 2.528243 2.450563 3.087613 1.775419 0.000000 2.755612 2.175435 2.731077 2.955880 3.132255 4.271146 4.419334 4.614562 1.116430 2.185707 2.813152 4.239287 4.982198 5.197878 6.360420 6.528502 7.027653 2.695048 3.792398 3.476635 2.737531 2.570890 3.690049 4.720127 5.060073 5.069777 5.100631 5.721806 4.475134 0.000000 2.670598 2.108078 3.410974 2.473944 4.206973 4.012747 5.158547 4.873392 1.104831 2.155810 2.751515 4.187832 4.934796 5.149957 6.315652 6.483434 6.983212 3.615681 4.206565 2.381265 2.500598 3.803110 5.008528 4.448849 4.518511 5.984117 5.752980 5.903008 4.773661 1.769485 0.000000 3.164619 2.812748 2.917278 4.250798 4.074102 5.336973 5.431872 5.945561 2.197198 1.108685 2.157414 2.844087 2.904431 4.176726 4.243557 5.196188 5.225546 2.120317 3.558982 4.585120 4.652677 4.171758 4.262159 5.243211 6.236887 6.253338 5.638249 6.956903 6.234014 2.559737 3.089974 0.000000 3.154286 2.694285 3.497529 3.858311 4.884392 5.048967 5.971442 6.065844 2.165178 1.108831 2.168708 2.881275 2.935787 4.223503 4.282229 5.248447 5.274539 3.167271 3.926151 3.756008 4.453319 4.969286 5.388756 4.915005 5.723324 6.940255 6.155366 7.020078 6.374112 3.093209 2.514862 1.765733 0.000000 4.060323 4.740985 4.993760 6.093326 6.325792 7.152020 7.574883 8.010435 4.156471 2.640758 2.803559 2.188812 1.095057 3.448119 2.168938 3.923547 3.435923 4.205575 5.303325 6.106397 6.658342 6.521891 6.459264 6.853211 7.930526 8.466507 7.597075 8.950164 8.396587 4.727715 4.681071 2.367176 2.373554 0.000000 2.459554 6.504711 7.183154 7.432602 7.991311 8.916968 9.399296 9.604667 5.101006 4.196098 2.675318 2.163651 3.431912 1.095279 3.920850 2.189775 3.449392 6.567735 8.009371 7.329298 7.383630 7.546105 8.221658 9.147427 9.527669 10.069464 9.900810 10.693434 9.477034 5.079262 5.032355 4.613696 4.657397 4.339684 0.000000 5.837018 7.234326 7.407864 8.574689 8.694067 9.615781 9.967526 10.479630 6.590236 5.051464 4.740839 3.449367 2.176200 3.921422 1.095536 3.443310 2.179213 6.535262 7.639223 8.520154 9.130874 8.901285 8.685644 9.249286 10.372724 10.824932 9.914593 11.399651 10.882935 7.069530 7.026706 4.747300 4.778485 2.494126 5.016364 0.000000 4.885754 8.522780 9.056044 9.602058 9.998702 11.021417 11.444038 11.773054 7.250443 6.036790 4.689109 3.449698 3.924093 2.174377 3.443147 1.095547 2.181140 8.280088 9.740756 9.464175 9.702321 9.704639 10.090995 11.085358 11.669418 12.148228 11.800665 12.843948 11.767025 7.336490 7.293358 6.204354 6.259463 5.019085 2.528708 4.348393 0.000000 6.152448 8.804361 9.137980 10.059434 10.280017 11.303160 11.673709 12.132357 7.821592 6.349672 5.441003 3.935315 3.441105 3.439383 2.180060 2.182511 1.095864 8.259268 9.582029 9.943157 10.412728 10.255962 10.275862 11.118687 12.016207 12.460818 11.797543 13.135633 12.352780 8.113244 8.070264 6.247651 6.297930 4.338471 4.358809 2.509846 2.513204 0.000000 1.3940595 0.1545103 0.1493229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 207 207 207 207 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8991 LenP2D= 28915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.01D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.828971788920 -712.950994598604 -0.122022809684 -713.096288784012 -0.145294185408 -712.302520713250 0.793768070762 -713.074695623087 -0.772174909837 -713.171163331647 -0.096467708560 -713.171809047865 -0.000645716218 -713.171997383851 -0.000188335986 -713.172023061606 -0.000025677755 -713.172224818189 -0.000201756583 -713.172225170798 -0.000000352608 -713.172225241595 -0.000000070797 -713.172225431405 -0.000000189810 -713.172225464634 -0.000000033229 -713.172225465514 -0.000000000880 -713.172225465696 -0.000000000181 -713.172225465699 -0.000000000003 -713.172225466 17 7.099999957426e+02 -3.953011022945e+03 1.382639052983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24473673e-02 8.89792002e-01 2.34262693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011155356 -0.064006355 -0.039905694 -0.000955873 -0.009941727 -0.012166165 0.006405340 0.005266921 0.010074889 0.009631398 0.001407764 0.013427305 -0.000354296 0.004192107 -0.006014949 -0.001783549 -0.003791603 0.005679058 -0.007108587 0.000872850 -0.006948642 -0.009938762 0.002077909 0.000682679 0.001644979 0.003237845 0.012908329 -0.008332589 0.000916870 0.001819871 0.015040887 0.057809603 0.033969481 -0.006498488 -0.005520023 -0.002826516 -0.005159232 0.006127058 0.006157703 0.002571724 -0.007493932 -0.008140658 0.001343005 0.006420040 0.007697108 0.004955430 -0.004913717 -0.007276778 0.010447070 0.004850753 0.002373967 -0.000699431 -0.003472473 0.002758771 0.000377861 0.000720198 -0.006292821 -0.002197453 -0.000745516 -0.004034024 -0.001124163 -0.000360567 -0.002201220 0.000732074 -0.001854414 -0.000342426 -0.000237849 0.001588569 -0.000381984 0.000343809 -0.000722468 0.000512647 0.000474456 -0.001287301 -0.001100430 -0.001012383 -0.000586661 -0.000465685 0.001409507 0.000946304 0.001096979 -0.000792739 0.001115603 -0.000262061 0.001128955 -0.001190622 -0.000010581 -0.001714603 0.000262521 -0.001540877 -0.001742507 0.006127424 0.000798963 0.001549536 -0.000723914 -0.000120482 -0.001520073 -0.001347844 -0.002888518 -0.002528353 0.001193072 0.001777621 -0.001754147 -0.000519897 -0.000087432 0.001121059 0.002914336 0.003518204 0.003437026 -0.001160460 -0.002828145 0.003996315 0.001591746 0.000582514 0.064006355 0.010551076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -713.182360385451 -713.182489762133 -0.000129376682 -713.182489655922 0.000000106211 -713.182651499594 -0.000161843672 -713.182650208448 0.000001291146 -713.182652161075 -0.000001952627 -713.182652202725 -0.000000041650 -713.182652253606 -0.000000050881 -713.182652253998 -0.000000000392 -713.182652254258 -0.000000000260 -713.182652254248 0.000000000011 -713.182652254 11 7.094043937717e+02 -3.929274383109e+03 1.371120267701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.32877 -0.42246 -1.41513 -1.22332 1.13591 1.08143 0.89076 0.27838 1.80739 -0.64692 0.30655 -0.19163 1.79117 1.52139 0.21541 0.64951 -0.07586 -2.06127 -0.36264 0.00404 -0.21028 -0.06702 0.01657 0.09895 -0.00716 -0.04693 0.01703 -0.05441 -0.00046 0.00108 0.03321 0.05528 -0.00072 0.04519 0.01592 -0.02779 -0.00243 -0.00902 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85915 0.97560 0.87052 1.34536 1.02920 0.98982 0.45009 0.25596 0.31805 1.15935 0.83094 0.82660 0.73252 0.93835 0.90871 1.17400 0.11019 0.03809 0.34727 1.17435 0.81420 0.73233 0.63482 0.91898 0.81947 0.88508 0.13960 0.12326 0.15705 1.17437 0.81421 0.73332 0.62282 0.83821 0.85515 0.92517 0.08612 0.14817 0.16730 1.17431 0.81424 0.72498 0.61661 0.85588 0.91711 0.87900 0.06547 0.18556 0.14496 1.17429 0.81422 0.72323 0.62968 0.86482 0.91052 0.88308 0.08666 0.16407 0.15114 1.17433 0.81425 0.72545 0.61332 0.86952 0.87962 0.89743 0.10779 0.16054 0.17299 1.17433 0.81425 0.72584 0.61088 0.89080 0.88279 0.87270 0.16848 0.14190 0.11993 1.17432 0.81415 0.72968 0.64816 0.81617 0.90447 0.91128 0.04302 0.14315 0.19802 1.17424 0.81408 0.72394 0.65370 0.86817 0.90395 0.91631 0.08977 0.17620 0.20419 1.17466 0.81374 0.79065 0.37048 0.93327 0.79952 0.71623 0.03868 0.08956 0.14455 1.17438 0.81385 0.75388 0.47460 0.90331 0.87137 0.82502 -0.08334 -0.08765 0.07597 1.17440 0.81399 0.75332 0.57282 0.93740 0.86465 0.80522 0.08520 0.13454 0.19889 1.17441 0.81401 0.75596 0.55698 0.91439 0.88504 0.80208 0.03589 0.20112 0.20684 1.17441 0.81410 0.75387 0.53187 0.91131 0.87997 0.81539 -0.02385 0.18323 0.20824 1.17441 0.81414 0.75510 0.53160 0.93233 0.86486 0.80837 0.08433 0.08601 0.17905 1.17445 0.81413 0.75939 0.52994 0.93763 0.85939 0.79525 0.13089 0.07182 0.15113 0.51935 0.28786 0.51692 0.27503 0.51737 0.26834 0.51381 0.31130 0.51244 0.28026 0.51382 0.29151 0.51230 0.27884 0.51421 0.28662 0.51504 0.28279 0.51401 0.29082 0.51526 0.28574 0.51383 0.28906 0.51183 0.28148 0.51457 0.24613 0.50920 0.26172 0.50430 0.24387 0.51788 0.23306 0.50966 0.21288 0.51561 0.25426 0.51536 0.25180 0.51540 0.25170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.226287 -0.066003 -0.399129 -0.364832 -0.378112 -0.401721 -0.415224 -0.401908 -0.382415 -0.524543 0.128678 0.278609 -0.340429 -0.346698 -0.248529 -0.230200 -0.224029 0.192791 0.208046 0.214286 0.174886 0.207296 0.194671 0.208867 0.199168 0.202172 0.195173 0.198998 0.197109 0.206693 0.239302 0.229082 0.251832 0.249067 0.277459 0.230133 0.232837 0.232900 0.00000 1.60167439e-01 9.58864508e-01 3.54745043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4071 2.4372 0.9017 2.6303 -84.6517 -104.5677 -106.0581 4.3136 1.7931 -0.5662 13.7742 -6.1419 -7.6323 4.3136 1.7931 -0.5662 131.4232 5.9213 14.2919 14.5224 3.3072 2.4412 9.8408 0.3034 16.3055 15.2755 -7881.9625 -773.2624 -496.9007 162.8184 -3.5709 138.3111 -26.7747 70.6659 -25.7418 -1533.3806 -1549.3636 -201.9412 72.3241 34.7849 44.5224 0 -713.1826523 9.187E-9 4.244E-5 10.2407673,-4.5663466,-5.6744206,3.207041,1.3331373,-0.420957 C01 [X(C15H21N1O1)] 0.1601674 0.9588645 0.354745 @ -0.000027982 -0.000189068 -0.000123569 -0.000020294 -0.000003809 0.000104479 -0.000034749 0.000065423 -0.000047368 -0.000012741 -0.000009396 -0.000036861 0.000044365 -0.000023190 0.000008392 0.000036091 0.000017814 0.000013338 -0.000044300 -0.000004145 -0.000008022 -0.000022286 0.000019513 -0.000027211 0.000059576 -0.000008078 -0.000076699 -0.000029877 -0.000046449 0.000000946 0.000040754 0.000272213 0.000160224 0.000001283 -0.000047284 -0.000027075 -0.000001941 0.000007213 0.000011289 0.000016842 -0.000002609 0.000000439 0.000003891 -0.000007996 -0.000016157 -0.000002577 0.000010364 0.000012708 -0.000012509 -0.000004971 -0.000000366 0.000003416 -0.000020002 -0.000004755 -0.000005473 -0.000012491 0.000010853 0.000016049 0.000026542 0.000005870 -0.000007658 -0.000003837 -0.000002501 -0.000007129 0.000009491 0.000000764 0.000001441 -0.000004124 -0.000007862 -0.000008731 -0.000000561 -0.000005401 -0.000012642 -0.000019984 -0.000003921 0.000007294 -0.000007916 0.000008592 0.000005943 -0.000004565 -0.000004037 0.000013047 0.000002168 0.000009178 0.000010789 -0.000002516 0.000007603 -0.000013474 -0.000008697 0.000031048 0.000006448 -0.000016948 0.000021876 0.000015737 0.000003396 -0.000005458 -0.000005932 0.000001336 -0.000012933 0.000006723 -0.000003048 -0.000010707 -0.000010526 0.000008336 0.000010652 0.000002926 -0.000001791 -0.000003884 -0.000003207 0.000007045 0.000005534 -0.000008584 0.000002624 0.000001000 210.1665999999999 AuxInfo=1/0/N:7,8,17,15,16,5,6,13,14,10,3,4,9,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,15.3,17.1/rA:38O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s9;s1s10;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000205490 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:7,8,17,15,16,5,6,13,14,10,3,4,9,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,15.3,17.1/rA:38O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s9;s1s10;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27435.inp" -scrdir="/scratch/" chk=000205490-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 000205490 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000553 0.000115 0.075429 0.027950 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.735521e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.5670558121 212 492 212 63 63 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:7,8,17,15,16,5,6,13,14,10,3,4,9,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,15.3,17.1/rA:38O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s9;s1s10;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.278620 0.000000 5.107190 1.485046 0.000000 5.063997 1.489889 2.530252 0.000000 5.827494 2.601237 1.560294 3.047058 0.000000 6.569258 2.565847 2.929811 1.545725 3.124593 0.000000 7.142469 3.422369 2.584272 3.291895 1.547822 2.623425 0.000000 7.219574 3.387184 3.202677 2.595241 2.610219 1.550688 1.547678 0.000000 2.807491 1.483917 2.493493 2.449867 3.383951 3.853161 4.524321 4.552419 0.000000 2.437717 2.510310 3.168531 3.765608 4.342301 5.053151 5.607336 5.838202 1.540216 0.000000 1.267705 3.874643 4.576448 4.939219 5.548938 6.357542 6.895245 7.097635 2.561985 1.529178 0.000000 2.409167 5.117871 5.663102 6.288707 6.734280 7.641483 8.115935 8.424317 3.957709 2.611357 1.506435 0.000000 3.704940 5.389064 5.745559 6.689082 6.977799 7.879565 8.307437 8.716569 4.538403 3.008809 2.567698 1.421244 0.000000 2.826612 6.364645 6.952439 7.436147 7.904301 8.858330 9.320964 9.604464 5.076249 3.901703 2.515297 1.421801 2.450598 0.000000 4.866613 6.776671 7.066550 8.082373 8.294954 9.243530 9.630526 10.089364 5.949014 4.420170 3.855289 2.457764 1.411478 2.825888 0.000000 4.234847 7.573725 8.076349 8.708807 9.085720 10.088846 10.514881 10.863327 6.366923 5.068834 3.819280 2.457879 2.828548 1.408486 2.450471 0.000000 5.080871 7.753405 8.128468 8.995369 9.261233 10.263331 10.656517 11.084200 6.737397 5.280102 4.345205 2.839451 2.448648 2.446484 1.414533 1.416436 0.000000 4.731795 2.092765 1.105926 3.429290 2.191439 4.014703 3.472664 4.273958 2.543620 2.710475 4.044821 4.953371 4.941746 6.246506 6.210114 7.289303 7.276227 0.000000 6.019712 2.123881 1.108878 2.937479 2.174437 2.862075 2.628620 3.233761 3.379639 3.869087 5.364128 6.320457 6.190548 7.677114 7.443544 8.717122 8.617686 1.766043 0.000000 5.039987 2.099726 3.405742 1.108803 4.129319 2.180655 4.352513 3.495012 2.749670 3.892260 4.941553 6.240252 6.656048 7.341110 8.016533 8.592159 8.892088 4.182911 3.707187 0.000000 4.933839 2.166411 3.054789 1.120661 3.106976 2.162134 3.398007 2.658960 2.618674 4.127435 5.072604 6.525861 7.125894 7.541684 8.535895 8.883796 9.326341 3.886386 3.694753 1.782307 0.000000 5.305536 2.728991 2.201042 2.990411 1.109417 3.399084 2.199563 2.859879 3.112163 4.270278 5.261104 6.561309 7.027122 7.605908 8.375050 8.863721 9.207198 2.711839 3.074188 4.044810 2.664850 0.000000 6.244964 3.467400 2.184612 4.122227 1.108635 4.174062 2.170823 3.538293 4.069928 4.768732 5.897853 6.942145 7.101505 8.083991 8.336686 9.185530 9.300575 2.344464 2.667207 5.183205 4.171457 1.775860 0.000000 6.921117 2.703280 2.836176 2.189027 3.354849 1.107790 2.854136 2.206536 4.151293 5.084115 6.509680 7.654210 7.690508 8.956334 8.997140 10.098684 10.119621 3.855336 2.366691 2.664594 3.077854 3.920986 4.271679 0.000000 7.168276 3.438204 4.010183 2.152871 4.182278 1.107846 3.536738 2.165084 4.595687 5.822361 7.045882 8.347071 8.629492 9.518873 9.986952 10.762842 10.976105 5.077318 3.909980 2.325855 2.602430 4.340962 5.240165 1.771795 0.000000 7.824253 4.408651 3.532504 4.219389 2.185597 3.549642 1.108677 2.170878 5.359763 6.474390 7.670371 8.904994 9.154332 10.049534 10.465795 11.254586 11.445862 4.289717 3.653535 5.288412 4.106724 2.571417 2.442835 3.880624 4.327116 0.000000 7.736037 3.793252 2.768713 3.828568 2.165936 2.950082 1.110494 2.180240 5.048470 5.929469 7.323883 8.425824 8.432146 9.707280 9.697509 10.822298 10.820677 3.578579 2.368673 4.803044 4.197565 3.097523 2.509446 2.756907 3.850069 1.776136 0.000000 8.308042 4.386181 4.143035 3.523264 3.537999 2.181723 2.168520 1.108813 5.620451 6.871194 8.166389 9.472370 9.704855 10.675574 11.062002 11.920414 12.098543 5.210428 3.958123 4.276848 3.639752 3.879746 4.330514 2.598572 2.402545 2.495944 2.448192 0.000000 7.043073 3.710190 3.730821 2.748257 2.938653 2.166554 2.180213 1.109915 4.593127 6.022901 7.117015 8.528924 8.993457 9.602966 10.392105 10.921410 11.280359 4.739285 4.035012 3.607027 2.346321 2.757985 3.871128 3.099454 2.528243 2.450564 3.087613 1.775419 0.000000 2.755612 2.175435 2.731077 2.955880 3.132256 4.271146 4.419333 4.614562 1.116430 2.185707 2.813152 4.239287 4.982198 5.197877 6.360420 6.528502 7.027653 2.695048 3.792398 3.476636 2.737531 2.570890 3.690049 4.720127 5.060073 5.069777 5.100632 5.721806 4.475135 0.000000 2.670599 2.108078 3.410974 2.473944 4.206973 4.012746 5.158546 4.873391 1.104831 2.155811 2.751516 4.187832 4.934796 5.149957 6.315652 6.483435 6.983213 3.615681 4.206565 2.381265 2.500597 3.803110 5.008528 4.448849 4.518511 5.984116 5.752979 5.903007 4.773661 1.769485 0.000000 3.164620 2.812748 2.917278 4.250797 4.074102 5.336972 5.431872 5.945560 2.197198 1.108685 2.157413 2.844087 2.904431 4.176726 4.243557 5.196188 5.225546 2.120317 3.558982 4.585119 4.652676 4.171758 4.262160 5.243211 6.236887 6.253337 5.638249 6.956903 6.234014 2.559737 3.089974 0.000000 3.154287 2.694286 3.497530 3.858311 4.884393 5.048967 5.971441 6.065844 2.165178 1.108831 2.168708 2.881275 2.935786 4.223502 4.282229 5.248447 5.274539 3.167272 3.926152 3.756009 4.453319 4.969287 5.388757 4.915005 5.723325 6.940255 6.155366 7.020078 6.374113 3.093210 2.514862 1.765733 0.000000 4.060323 4.740986 4.993759 6.093325 6.325792 7.152019 7.574883 8.010435 4.156471 2.640758 2.803559 2.188812 1.095057 3.448119 2.168938 3.923547 3.435923 4.205575 5.303326 6.106397 6.658342 6.521891 6.459264 6.853210 7.930526 8.466506 7.597075 8.950164 8.396587 4.727715 4.681071 2.367176 2.373553 0.000000 2.459554 6.504711 7.183155 7.432603 7.991312 8.916968 9.399296 9.604668 5.101007 4.196099 2.675319 2.163652 3.431912 1.095279 3.920851 2.189775 3.449392 6.567736 8.009372 7.329299 7.383630 7.546106 8.221659 9.147428 9.527669 10.069464 9.900811 10.693435 9.477035 5.079263 5.032356 4.613696 4.657397 4.339684 0.000000 5.837019 7.234326 7.407864 8.574689 8.694068 9.615781 9.967526 10.479630 6.590237 5.051464 4.740839 3.449367 2.176200 3.921422 1.095536 3.443310 2.179213 6.535262 7.639224 8.520154 9.130874 8.901285 8.685645 9.249286 10.372724 10.824932 9.914593 11.399651 10.882936 7.069531 7.026706 4.747300 4.778485 2.494127 5.016365 0.000000 4.885755 8.522780 9.056044 9.602058 9.998703 11.021417 11.444038 11.773054 7.250444 6.036790 4.689109 3.449698 3.924094 2.174378 3.443146 1.095546 2.181140 8.280088 9.740757 9.464175 9.702321 9.704640 10.090995 11.085359 11.669418 12.148228 11.800666 12.843948 11.767025 7.336491 7.293358 6.204354 6.259463 5.019085 2.528708 4.348392 0.000000 6.152448 8.804361 9.137979 10.059434 10.280017 11.303159 11.673709 12.132356 7.821592 6.349672 5.441003 3.935315 3.441105 3.439383 2.180060 2.182510 1.095864 8.259268 9.582029 9.943157 10.412727 10.255961 10.275861 11.118687 12.016207 12.460817 11.797542 13.135632 12.352780 8.113243 8.070264 6.247650 6.297929 4.338471 4.358808 2.509846 2.513203 0.000000 C15H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:7,8,17,15,16,5,6,13,14,10,3,4,9,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,15.3,17.1/rA:38O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s9;s1s10;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3940594 0.1545103 0.1493229 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= 10440 NPrTT= 52423 LenC2= 8991 LenP2D= 28915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.01D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.848148697236 -712.962892359398 -0.114743662162 -713.068405503494 -0.105513144096 -710.752853281496 2.315552221998 -712.859916240997 -2.107062959501 -713.166391735048 -0.306475494051 -713.178658471411 -0.012266736363 -713.181970732948 -0.003312261538 -713.182380297631 -0.000409564683 -713.182384680187 -0.000004382556 -713.182607980542 -0.000223300354 -713.182607556454 0.000000424088 -713.182608633937 -0.000001077483 -713.182608774867 -0.000000140930 -713.182608815733 -0.000000040867 -713.182608822237 -0.000000006504 -713.182608822439 -0.000000000202 -713.182608822469 -0.000000000030 -713.182608822440 0.000000000029 -713.182608822 19 7.094045940607e+02 -3.929274373857e+03 1.371120115162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737171. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 3.30D+02 1.12D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 9.39D+01 2.55D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 2.94D-01 7.18D-02. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 6.77D-05 9.84D-04. 56 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.62D-08 1.17D-05. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 1.50D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 6.89D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 517 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.778 -9.598 155.588 2.697 13.156 118.140 345.644 -26.361 321.533 5.105 54.065 202.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2425.500S 2017-11-15T22:27:37.000+01:00 -18.75137 -13.97543 -9.98758 -9.92293 -9.92144 -9.92120 -9.91884 -9.91697 -9.91413 -9.91137 -9.90980 -9.90909 -9.90144 -9.88810 -9.88684 -9.88674 -9.88531 -0.94608 -0.82584 -0.78761 -0.72210 -0.70610 -0.68697 -0.68579 -0.67916 -0.61647 -0.59131 -0.57922 -0.55794 -0.54249 -0.50170 -0.49392 -0.48359 -0.46279 -0.43781 -0.43172 -0.41678 -0.40807 -0.40539 -0.39872 -0.38392 -0.38181 -0.37457 -0.36834 -0.35545 -0.35352 -0.34422 -0.33996 -0.32677 -0.32243 -0.31733 -0.30975 -0.30446 -0.30253 -0.28814 -0.28490 -0.27443 -0.26798 -0.26499 -0.23899 -0.23555 -0.20175 -0.14672 -0.09462 -0.04813 -0.00829 0.07922 0.08201 0.09391 0.09530 0.10002 0.10373 0.11028 0.11517 0.12088 0.12234 0.12447 0.13173 0.13668 0.13848 0.14430 0.15402 0.15815 0.16313 0.16988 0.17202 0.17739 0.19343 0.19394 0.19783 0.20275 0.20661 0.20987 0.21546 0.22152 0.22778 0.24002 0.24421 0.25707 0.25784 0.26605 0.27092 0.27466 0.27960 0.29289 0.29769 0.30079 0.31286 0.31562 0.32039 0.32275 0.32772 0.33598 0.34000 0.34884 0.35108 0.36315 0.37046 0.37322 0.37739 0.38005 0.38960 0.39363 0.39882 0.40149 0.40938 0.41255 0.42073 0.42490 0.43341 0.44345 0.45835 0.46805 0.47567 0.48358 0.48584 0.49406 0.50663 0.52345 0.52888 0.55843 0.56589 0.58425 0.58991 0.60229 0.61382 0.62112 0.65875 0.66521 0.68157 0.72058 0.74672 0.78604 0.80076 0.81722 0.82432 0.83993 0.88458 0.89639 0.90778 0.92230 0.93433 0.94331 0.95606 0.96896 0.97065 0.98358 1.00243 1.01499 1.02786 1.03641 1.04772 1.07471 1.10166 1.10979 1.12029 1.12953 1.14122 1.15221 1.15806 1.17544 1.18398 1.20291 1.20745 1.24988 1.26236 1.28398 1.30503 1.36304 1.42612 1.45410 1.47388 1.54070 1.61433 1.67297 22.30741 22.47718 22.49620 22.54370 22.56286 22.57960 22.59014 22.61074 22.64905 22.66487 22.68137 22.68326 22.68733 22.70531 22.76786 31.56677 41.54593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.226302 -0.065779 -0.399430 -0.364874 -0.377890 -0.401557 -0.415013 -0.402196 -0.382583 -0.524457 0.128682 0.278579 -0.340515 -0.346593 -0.248419 -0.230155 -0.224082 0.192820 0.208087 0.214304 0.174866 0.207189 0.194623 0.208830 0.199181 0.202149 0.195111 0.199025 0.197149 0.206707 0.239333 0.229087 0.251820 0.249078 0.277401 0.230081 0.232821 0.232927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.226302 -0.065779 0.001477 0.024295 0.023922 0.006453 -0.017753 -0.006022 0.063456 -0.043550 0.128682 0.278579 -0.091438 -0.069192 -0.018338 0.002666 0.008845 0.00000 1.23415816e-01 -1.01339308e+00 -1.68916309e-01 2.33778255e+02 -9.59799848e+00 1.55588305e+02 2.69651423e+00 1.31561206e+01 1.18139506e+02 -8.7990 -5.2726 -0.0006 -0.0004 -0.0003 6.7885 21.8108 23.1910 39.5650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8046 23.0376 39.0838 58.3530 82.8075 110.4823 155.8647 160.6960 185.5729 191.1557 247.6864 275.6422 312.2530 330.7103 382.6162 401.0689 410.0945 416.5287 428.2773 479.9442 500.7713 509.1290 567.9372 613.4747 641.0680 697.9981 703.7544 752.7706 775.7491 795.9081 807.9843 816.1278 835.7410 855.2228 860.2776 941.7781 943.3167 954.0123 972.8836 980.4451 989.7301 991.6100 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