Gaussian 09 GINC-KIMIK2022 CBGUSER 000096716 EM64L-G09RevD.01 5-Oct-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 166.11579999999998 0 1 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,13.1/rA:32O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s1s4s5;s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22355.inp" -scrdir="/scratch/" chk=000096716.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 000096716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 11 5 10 22 8 9 23 11 31 32 6 7 11 8 14 15 9 16 17 18 19 20 21 12 13 24 25 26 27 28 29 30 1.2196 1.4843 1.4959 1.0236 1.4965 1.4954 1.0267 1.3973 1.0095 1.002 1.5458 1.5516 1.5664 1.5343 1.1115 1.1077 1.5385 1.1035 1.1099 1.1128 1.112 1.1115 1.1133 1.5346 1.5367 1.1229 1.0953 1.0936 1.0999 1.0974 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 8 8 9 11 11 31 2 2 2 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 3 3 3 6 6 18 3 3 3 7 7 20 2 2 2 12 12 13 1 1 4 10 10 10 25 25 26 10 10 10 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 22 22 9 23 23 31 32 32 6 7 11 7 11 11 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 12 13 24 13 24 24 4 5 5 25 26 27 26 27 27 28 29 30 29 30 30 118.362 110.9373 110.7267 111.2126 109.1257 109.1002 119.0182 123.4866 115.993 112.6348 108.5387 111.0007 108.6998 106.7752 109.1182 111.8046 108.7474 110.6514 109.5631 110.4957 105.3576 111.1638 111.6704 108.8195 109.0024 108.9707 107.0967 109.781 112.7953 107.4819 109.6053 109.5621 107.5332 109.8061 107.5834 112.9107 109.597 109.2438 107.6284 113.7606 106.8008 107.9604 110.6221 108.7259 108.8399 118.5934 123.6643 117.6569 111.1894 112.5723 111.6844 107.0794 106.574 107.4195 110.9669 110.8677 112.2124 107.7818 107.287 107.5211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 22 22 22 5 5 5 22 22 22 9 9 9 23 23 23 8 8 8 23 23 23 31 31 32 32 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 2 2 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 7 11 6 7 11 12 13 24 12 13 24 6 18 19 6 18 19 7 20 21 7 20 21 1 5 1 5 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 4 1 4 1 4 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -49.0141 -169.4256 70.6568 -178.5951 60.9934 -58.9242 -73.6362 164.0266 47.1239 56.0415 -66.2956 176.8017 59.999 -62.5443 179.0985 -179.5962 57.8606 -60.4967 -60.491 -179.7062 61.685 179.0891 59.8739 -58.7349 -5.3494 177.8875 -170.7918 12.4451 -65.652 173.241 57.9759 54.6668 -66.4402 178.2948 172.2588 51.1518 -64.1133 68.0584 -53.9163 -171.9265 -54.7648 -176.7395 65.2503 -170.857 67.1683 -50.8419 -106.5713 70.0137 16.5408 -166.8741 133.8569 -49.5581 -57.4902 66.9243 -175.3036 63.1428 -172.4427 -54.6706 178.7942 -56.7913 60.9808 58.0769 176.0496 -66.2548 -178.4104 -60.4378 57.2578 -61.8483 56.1243 173.8199 -171.2507 -51.1002 69.8427 -51.0452 69.1053 -169.9518 68.4193 -171.4302 -50.4873 -51.2483 -170.9899 68.766 -175.5339 64.7245 -55.5195 65.0703 -54.6712 -174.9153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33741 LenC2= 6522 LenP2D= 22245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.07D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00254 0.00321 0.00389 0.00485 0.00565 0.00746 0.00779 0.01177 0.01583 0.01621 0.01788 0.02099 0.03439 0.03894 0.04009 0.04071 0.04373 0.04833 0.04895 0.05017 0.05147 0.05284 0.05453 0.05559 0.05593 0.05899 0.05913 0.06072 0.06729 0.07206 0.08181 0.08269 0.08341 0.08576 0.08970 0.09007 0.09307 0.11757 0.11802 0.13181 0.13776 0.15051 0.15180 0.15761 0.15824 0.15952 0.16010 0.16086 0.16261 0.16525 0.17635 0.17664 0.18039 0.20465 0.23771 0.25548 0.26181 0.27664 0.27962 0.28525 0.28800 0.29338 0.29635 0.30349 0.31663 0.31784 0.32244 0.32350 0.32404 0.32440 0.32444 0.32622 0.32948 0.33189 0.33266 0.33658 0.33957 0.34084 0.34283 0.34324 0.34717 0.34991 0.40418 0.43165 0.44612 0.45852 0.46559 0.49657 0.82620 RFO step: Lambda=-8.89345772D-08. 1 2 0.00118737 0.00000085 0.00000064 0.00000010 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 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 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 2.40113 2.82079 2.82145 1.94493 2.80219 2.79326 1.94309 2.62162 1.92810 1.92284 2.94203 2.94464 2.95658 2.90997 2.09042 2.08539 2.91861 2.10146 2.09064 2.10934 2.08951 2.09052 2.10957 2.92887 2.92263 2.08758 2.08945 2.09551 2.08562 2.08667 2.09109 2.09169 2.11923 1.94908 1.95001 1.95610 1.96057 1.95746 2.05955 2.14015 2.08154 1.93767 1.87435 1.90787 1.89411 1.87938 1.97120 1.95608 1.88573 1.91691 1.90157 1.93540 1.86514 1.95370 1.93088 1.90177 1.89193 1.88999 1.89426 1.90955 1.95960 1.89665 1.90096 1.90808 1.88841 1.90443 1.90008 1.96706 1.90703 1.89645 1.88809 1.95167 1.91560 1.87397 1.93688 1.87930 1.90449 2.10660 2.12215 2.05167 1.93676 1.92867 1.93550 1.87765 1.88408 1.89946 1.92728 1.93891 1.92995 1.89729 1.88225 1.88661 -1.12832 3.08679 0.94248 2.79511 0.72704 -1.41728 -1.78534 2.34046 0.27243 0.57404 -1.58334 2.63182 1.07510 -1.03763 -3.12587 -2.98559 1.18487 -0.90337 -1.07840 3.12482 1.02997 2.98063 0.90066 -1.19419 -0.00649 -3.06954 -3.08042 0.13972 -1.13770 3.05027 1.02182 0.91840 -1.17682 3.07792 3.05759 0.96237 -1.06607 1.17278 -0.93932 -3.02049 -0.92321 -3.03531 1.16671 -3.00568 1.16540 -0.91576 -1.40546 1.65684 0.70126 -2.51962 2.79223 -0.42866 -0.99284 1.15509 -3.06798 1.09312 -3.04214 -0.98202 3.14122 -0.99404 1.06608 1.00337 3.07901 -1.14763 3.13786 -1.06968 0.98686 -1.09344 0.98220 3.03874 -3.13542 -1.05406 1.05385 -0.99008 1.09129 -3.08399 1.09318 -3.10864 -1.00073 -0.99684 -3.10333 1.08501 3.12032 1.01383 -1.08101 1.05222 -1.05427 3.13407 -0.00005 0.00003 -0.00004 -0.00006 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 -0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00005 -0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00003 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-0.00007 -0.00012 -0.00004 -0.00013 -0.00017 -0.00010 -0.00007 -0.00012 -0.00004 0.00010 0.00007 0.00012 0.00007 0.00004 0.00009 0.00010 0.00007 0.00012 0.00034 0.00033 0.00031 0.00028 0.00027 0.00025 0.00028 0.00027 0.00025 -0.00017 -0.00008 -0.00008 -0.00017 -0.00008 -0.00008 -0.00029 -0.00020 -0.00020 -0.00003 0.00001 -0.00010 -0.00006 -0.00001 -0.00010 0.00001 0.00008 0.00000 0.00001 -0.00009 0.00004 0.00008 -0.00012 0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00002 0.00004 0.00008 -0.00007 -0.00002 -0.00004 -0.00001 0.00002 0.00003 -0.00001 0.00013 0.00002 0.00016 0.00023 0.00023 0.00016 0.00016 -0.00020 -0.00002 0.00028 0.00005 -0.00029 -0.00007 -0.00004 0.00008 0.00009 -0.00013 0.00014 -0.00014 0.00007 -0.00004 -0.00004 0.00012 -0.00002 -0.00017 0.00014 -0.00003 -0.00006 0.00014 0.00014 0.00000 -0.00015 -0.00009 0.00018 0.00006 -0.00001 0.00001 -0.00023 -0.00001 0.00016 0.00000 -0.00015 0.00009 0.00019 -0.00031 0.00004 0.00013 -0.00019 0.00003 -0.00007 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0.00000 0.00001 0.00006 0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00001 0.00001 -0.00002 0.00004 0.00009 0.00019 0.00012 0.00020 0.00010 0.00018 -0.00023 -0.00004 0.00025 0.00005 -0.00018 -0.00007 0.00007 -0.00010 0.00008 -0.00017 0.00012 -0.00014 0.00012 -0.00002 -0.00005 0.00007 0.00000 -0.00012 0.00012 -0.00002 -0.00010 0.00008 0.00013 0.00010 -0.00013 -0.00008 0.00015 0.00004 -0.00001 0.00003 -0.00022 0.00001 0.00021 -0.00004 -0.00020 0.00003 0.00034 -0.00035 0.00008 0.00013 -0.00024 0.00001 -0.00005 0.00023 -0.00012 0.00004 -0.00012 -0.00028 -0.00021 0.00027 0.00003 0.00019 0.00001 0.00101 0.00093 0.00113 0.00053 0.00045 0.00065 0.00068 0.00052 0.00108 0.00111 0.00096 0.00152 -0.00022 -0.00032 -0.00036 0.00019 0.00008 0.00005 0.00029 0.00014 0.00010 -0.00016 -0.00032 -0.00035 -0.00046 -0.00010 0.00106 0.00142 0.00015 0.00038 0.00044 0.00031 0.00055 0.00060 0.00018 0.00042 0.00047 0.00027 0.00041 0.00038 -0.00002 0.00012 0.00009 0.00001 0.00015 0.00012 -0.00071 -0.00108 -0.00047 -0.00084 -0.00058 -0.00095 -0.00014 -0.00004 -0.00016 -0.00039 -0.00029 -0.00041 -0.00043 -0.00033 -0.00045 -0.00021 -0.00005 -0.00015 -0.00024 -0.00007 -0.00017 -0.00025 -0.00009 -0.00019 0.00104 0.00087 0.00083 0.00116 0.00099 0.00095 0.00096 0.00078 0.00075 0.00013 0.00042 0.00036 -0.00013 0.00016 0.00010 -0.00035 -0.00006 -0.00012 2.40105 2.82083 2.82132 1.94481 2.80221 2.79316 1.94308 2.62172 1.92806 1.92285 2.94193 2.94463 2.95658 2.90987 2.09046 2.08538 2.91865 2.10143 2.09064 2.10938 2.08952 2.09052 2.10959 2.92893 2.92270 2.08753 2.08938 2.09544 2.08556 2.08666 2.09110 2.09167 2.11927 1.94916 1.95020 1.95623 1.96076 1.95757 2.05973 2.13992 2.08149 1.93792 1.87440 1.90769 1.89404 1.87945 1.97109 1.95616 1.88556 1.91703 1.90143 1.93552 1.86512 1.95365 1.93096 1.90177 1.89181 1.89011 1.89425 1.90946 1.95968 1.89678 1.90105 1.90795 1.88833 1.90458 1.90013 1.96705 1.90706 1.89623 1.88810 1.95188 1.91556 1.87376 1.93691 1.87964 1.90414 2.10669 2.12228 2.05143 1.93676 1.92862 1.93573 1.87753 1.88412 1.89934 1.92700 1.93871 1.93022 1.89731 1.88244 1.88662 -1.12731 3.08772 0.94361 2.79564 0.72748 -1.41663 -1.78467 2.34098 0.27351 0.57516 -1.58238 2.63334 1.07489 -1.03795 -3.12623 -2.98540 1.18495 -0.90332 -1.07811 3.12495 1.03007 2.98046 0.90034 -1.19454 -0.00696 -3.06963 -3.07936 0.14115 -1.13755 3.05065 1.02226 0.91871 -1.17627 3.07852 3.05777 0.96279 -1.06560 1.17305 -0.93892 -3.02011 -0.92323 -3.03519 1.16681 -3.00567 1.16555 -0.91564 -1.40617 1.65575 0.70079 -2.52047 2.79165 -0.42961 -0.99298 1.15505 -3.06814 1.09273 -3.04243 -0.98243 3.14079 -0.99438 1.06563 1.00316 3.07896 -1.14778 3.13763 -1.06975 0.98669 -1.09370 0.98211 3.03855 -3.13438 -1.05319 1.05468 -0.98892 1.09227 -3.08304 1.09414 -3.10785 -0.99998 -0.99671 -3.10292 1.08537 3.12019 1.01399 -1.08091 1.05187 -1.05433 3.13396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.007208 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.694573e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 11 5 10 22 8 9 23 11 31 32 6 7 11 8 14 15 9 16 17 18 19 20 21 12 13 24 25 26 27 28 29 30 1.2706 1.4927 1.493 1.0292 1.4829 1.4781 1.0282 1.3873 1.0203 1.0175 1.5569 1.5582 1.5646 1.5399 1.1062 1.1035 1.5445 1.112 1.1063 1.1162 1.1057 1.1063 1.1163 1.5499 1.5466 1.1047 1.1057 1.1089 1.1037 1.1042 1.1066 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 10 8 8 9 11 11 31 2 2 2 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 3 3 3 6 6 18 3 3 3 7 7 20 2 2 2 12 12 13 1 1 4 10 10 10 25 25 26 10 10 10 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 22 22 9 23 23 31 32 32 6 7 11 7 11 11 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 12 13 24 13 24 24 4 5 5 25 26 27 26 27 27 28 29 30 29 30 30 121.4231 111.6738 111.7272 112.0764 112.3321 112.1543 118.0032 122.6216 119.2634 111.02 107.3922 109.313 108.5247 107.6806 112.9413 112.0751 108.0445 109.831 108.9519 110.8903 106.8646 111.9386 110.6315 108.9636 108.3997 108.2885 108.5332 109.4093 112.2769 108.6701 108.9168 109.3252 108.1981 109.1156 108.8667 112.7044 109.265 108.6586 108.1799 111.8224 109.7559 107.3703 110.9752 107.6759 109.119 120.6994 121.5904 117.552 110.9679 110.5047 110.8962 107.5812 107.9497 108.8312 110.425 111.0915 110.5777 108.7064 107.8451 108.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 22 22 22 5 5 5 22 22 22 9 9 9 23 23 23 8 8 8 23 23 23 31 31 32 32 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 2 2 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 7 11 6 7 11 12 13 24 12 13 24 6 18 19 6 18 19 7 20 21 7 20 21 1 5 1 5 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 4 1 4 1 4 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -64.6482 176.86 53.9999 160.1479 41.6561 -81.204 -102.2926 134.0983 15.6092 32.8902 -90.7189 150.792 61.5988 -59.4516 -179.0991 -171.0615 67.8881 -51.7594 -61.7877 179.0389 59.013 170.7775 51.604 -68.4218 -0.3721 -175.8715 -176.4951 8.0054 -65.1852 174.7675 58.5462 52.6206 -67.4268 176.3519 175.1871 55.1398 -61.0815 67.1952 -53.8192 -173.0613 -52.8958 -173.9102 66.8477 -172.2129 66.7727 -52.4694 -80.5271 94.9298 40.1793 -144.3638 159.9829 -24.5602 -56.8854 66.1816 -175.7823 62.6314 -174.3016 -56.2654 179.9787 -56.9543 61.0818 57.4888 176.4145 -65.7546 179.7863 -61.2881 56.5429 -62.6496 56.276 174.1069 -179.6466 -60.393 60.3811 -56.7275 62.526 -176.6998 62.6346 -178.1119 -57.3378 -57.1147 -177.8079 62.1666 178.7813 58.0881 -61.9373 60.2878 -60.4054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11579999999998 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,13.1/rA:32O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s1s4s5;s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.383833 0.000000 4.939448 3.639636 0.000000 2.251922 3.134570 5.209655 0.000000 2.461525 1.484297 2.950944 2.537369 0.000000 2.751234 2.521658 2.479398 3.791062 1.545818 0.000000 3.578786 2.464749 2.482382 2.956840 1.551578 2.516919 0.000000 4.280877 3.084896 1.496462 5.042732 2.550574 1.534268 2.931931 0.000000 4.844460 3.030020 1.495370 4.460981 2.549129 2.924399 1.538506 2.468787 0.000000 3.629315 1.495870 4.603883 3.961489 2.559345 3.014604 3.863960 3.614917 4.327341 0.000000 1.219596 2.514627 4.312393 1.397330 1.566432 2.498196 2.540301 3.886652 3.912377 3.192663 0.000000 3.255350 2.538236 5.810885 3.679765 3.254770 3.820873 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13241 0.85926 0.96653 0.84439 1.11150 1.19419 1.11542 0.36769 0.39082 0.24990 1.15937 0.83091 0.82742 0.81843 1.05661 1.04982 0.93437 0.28741 0.24540 0.13075 1.15948 0.83087 0.84331 0.78195 0.96211 1.12261 0.92554 0.19017 0.34802 0.11062 1.15913 0.83123 0.82535 0.73513 1.11290 1.05133 0.98331 0.42871 0.33831 0.17326 1.17439 0.81392 0.73042 0.51600 0.84740 0.81564 0.89097 0.00626 -0.04723 0.01106 1.17425 0.81415 0.72235 0.63668 0.89888 0.90258 0.87356 0.14018 0.16858 0.13892 1.17429 0.81410 0.72451 0.63579 0.87609 0.89768 0.89027 0.10144 0.18389 0.16002 1.17433 0.81422 0.72798 0.64906 0.84682 0.90210 0.87680 0.11293 0.18335 0.14862 1.17434 0.81423 0.72917 0.64152 0.89736 0.90772 0.81854 0.15458 0.17887 0.10358 1.17438 0.81418 0.73339 0.54004 0.84379 0.85334 0.87891 0.06214 0.03462 0.13041 1.17458 0.81385 0.79462 0.24594 0.79431 0.84206 0.83879 0.15424 0.14362 0.00463 1.17421 0.81427 0.72435 0.69007 0.88290 0.92313 0.92461 0.15412 0.19212 0.23047 1.17424 0.81425 0.72738 0.68284 0.92697 0.88406 0.90749 0.23198 0.16441 0.20954 0.50768 0.24726 0.51222 0.26953 0.51845 0.31308 0.50932 0.26169 0.51389 0.28670 0.51446 0.27730 0.51498 0.28139 0.51114 0.28547 0.51022 0.25792 0.51255 0.22867 0.51345 0.27505 0.51429 0.27374 0.51462 0.28533 0.51155 0.21700 0.51220 0.25331 0.51489 0.27310 0.51525 0.28184 0.49440 0.17998 0.50371 0.19798 -0.3931 0.8228 -3.5545 3.6696 -81.6957 -78.0574 -78.6672 3.0948 2.6827 10.8135 -2.2223 1.4160 0.8062 3.0948 2.6827 10.8135 8.0774 -23.8951 -7.1984 2.2619 12.0983 -8.9593 6.1523 -2.2064 -16.8076 -10.1979 -1676.0885 -1068.8393 -496.3741 78.7634 -4.2837 63.7479 55.5462 40.6366 23.9628 -422.2298 -353.1700 -275.0456 18.5103 34.0107 1.5004 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 0 166.11579999999998 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,13.1/rA:32O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s1s4s5;s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.173848 0.000000 5.115732 3.614521 0.000000 2.310617 3.329366 5.078590 0.000000 2.478925 1.492698 2.947114 2.525943 0.000000 2.867864 2.513780 2.467337 3.722381 1.556854 0.000000 3.768409 2.459016 2.462806 2.877143 1.558235 2.528518 0.000000 4.381124 3.072959 1.482857 4.985011 2.568466 1.539888 2.929108 0.000000 5.002969 3.027114 1.478128 4.412396 2.571332 2.931944 1.544460 2.455874 0.000000 3.173571 1.493050 4.777664 4.048336 2.604072 3.186837 3.886945 3.858967 4.435792 0.000000 1.270621 2.494143 4.338427 1.387301 1.564556 2.520154 2.603170 3.913274 3.969146 3.060699 0.000000 3.454901 2.520275 6.095111 4.037095 3.546959 4.456744 4.710422 5.314473 5.520392 1.549893 3.437180 0.000000 4.627213 2.486396 5.157884 5.533988 3.758759 4.016119 4.841624 4.164247 4.938892 1.546588 4.531126 2.551511 0.000000 2.964465 3.448984 2.725184 3.722804 2.171267 1.106205 2.798252 2.168273 3.339610 4.157624 2.678640 5.284887 5.095430 0.000000 2.621243 2.755707 3.433532 4.117180 2.192551 1.103541 3.494128 2.191107 3.935374 2.867074 2.755697 4.139949 3.644694 1.774765 0.000000 4.173964 2.665315 3.416651 2.756573 2.210403 3.506291 1.112043 3.928830 2.169387 4.091023 2.920524 4.602598 5.073096 3.829960 4.360218 0.000000 3.887952 3.416263 2.711049 2.863994 2.184597 2.806939 1.106319 3.333250 2.163716 4.744271 2.778973 5.520809 5.796762 2.622449 3.819963 1.800744 0.000000 4.717057 2.774157 2.167880 5.380584 2.854902 2.175240 3.354953 1.116214 2.750287 3.371207 4.281919 4.887449 3.314573 3.085519 2.501770 4.166780 4.031852 0.000000 4.955292 4.081449 2.114531 5.821791 3.518148 2.172744 3.919700 1.105723 3.400935 4.661987 4.686955 6.151913 4.845683 2.470098 2.529446 4.967254 4.134032 1.799851 0.000000 5.879107 4.020531 2.113336 4.964843 3.521495 3.926010 2.176371 3.404104 1.106254 5.470306 4.766357 6.452995 5.963085 4.146216 4.974294 2.500989 2.463383 3.753537 4.215990 0.000000 5.317780 2.712020 2.169071 4.818771 2.849818 3.351292 2.175952 2.752173 1.116338 4.039345 4.326760 5.111790 4.281597 4.032045 4.174216 2.464914 3.080477 2.574748 3.755146 1.800173 0.000000 3.753074 1.029214 4.100924 3.315709 2.102905 3.398884 2.543556 3.863454 3.157451 2.103851 2.894181 2.584084 2.968574 4.234070 3.754802 2.303310 3.566736 3.546074 4.930315 3.972602 2.706546 0.000000 6.115196 4.430755 1.028241 6.085429 3.935473 3.381247 3.377091 2.101158 2.094859 5.541504 5.360079 6.908326 5.694269 3.629463 4.248498 4.224954 3.612848 2.550834 2.393834 2.389315 2.553667 4.869470 0.000000 2.566373 2.105799 4.818241 4.046381 2.629225 2.785245 4.128797 3.695082 4.760583 1.104701 2.837437 2.159230 2.175197 3.648114 2.144439 4.544036 4.799465 3.396981 4.313731 5.835697 4.573504 2.939800 5.624679 0.000000 4.011172 3.478804 6.957085 4.941640 4.478710 5.173843 5.745016 6.024608 6.505220 2.202541 4.277577 1.105688 2.785918 5.999576 4.654588 5.696540 6.528458 5.532762 6.752382 7.475968 6.067670 3.645554 7.740655 2.525404 0.000000 4.340639 2.791803 6.376627 4.426399 4.006672 5.099579 4.883508 5.779502 5.591780 2.199059 4.069296 1.108895 2.826665 5.967212 4.951490 4.558766 5.788270 5.261626 6.707120 6.425080 5.035166 2.458441 7.128356 3.088978 1.786867 0.000000 2.808479 2.795428 6.231943 3.230156 3.406585 4.444634 4.547157 5.542579 5.621908 2.200106 2.835475 1.103661 3.515307 5.086776 4.190767 4.391273 5.195322 5.327996 6.383170 6.498711 5.404369 2.816192 7.136278 2.488626 1.786831 1.799384 0.000000 4.909250 2.720916 4.535685 5.897759 3.757527 3.646474 4.751021 3.457731 4.573431 2.191619 4.781381 3.513329 1.104220 4.736463 3.313209 5.174498 5.663310 2.493592 4.012378 5.609069 3.947978 3.377092 4.949863 2.520104 3.800279 3.838171 4.362972 0.000000 5.055844 3.455377 6.139906 6.231872 4.645469 4.786783 5.852100 5.021888 6.014105 2.201845 5.199445 2.797968 1.106559 5.821200 4.204237 6.087593 6.761356 4.189535 5.566642 7.053392 5.382658 3.935538 6.664961 2.532085 2.575603 3.177254 3.801374 1.796535 0.000000 5.355194 2.764719 5.459853 5.873016 4.207288 4.709356 5.022066 4.706792 5.004633 2.195559 5.062620 2.821251 1.106875 5.798612 4.532332 5.057283 6.068672 3.788247 5.490645 5.922896 4.164085 2.878844 5.919755 3.099146 3.151200 2.644466 3.843640 1.787056 1.791783 0.000000 2.522356 4.179290 6.046671 1.020309 3.454951 4.528728 3.889048 5.885797 5.427654 4.664832 2.072396 4.398535 6.196534 4.436875 4.777227 3.726407 3.776915 6.290684 6.660129 5.954031 5.833448 4.155835 7.061096 4.571603 5.172206 4.834381 3.423807 6.646775 6.776693 6.569620 0.000000 3.236834 3.483817 4.885405 1.017525 2.716112 4.036600 2.496503 5.076424 4.004073 4.478325 2.117056 4.521673 5.858832 4.045973 4.638558 2.098212 2.458609 5.475489 5.985253 4.370826 4.437863 3.252834 5.839103 4.658547 5.522922 4.699012 3.830858 6.179359 6.670100 6.044303 1.758230 0.000000 0.9367704 0.6744369 0.5052996 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33741 LenC2= 6514 LenP2D= 22172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.04D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -592.690395033812 -592.809766699815 -0.119371666003 -592.924651048592 -0.114884348777 -592.053671395369 0.870979653223 -592.945366602887 -0.891695207518 -593.040743065551 -0.095376462664 -593.042129472641 -0.001386407090 -593.042395955905 -0.000266483264 -593.042426683237 -0.000030727332 -593.042428028283 -0.000001345046 -593.042843825998 -0.000415797715 -593.042844492516 -0.000000666518 -593.042844161876 0.000000330640 -593.042844696928 -0.000000535052 -593.042844707351 -0.000000010423 -593.042844708091 -0.000000000740 -593.042844708131 -0.000000000040 -593.042844708144 -0.000000000013 -593.042844708 18 5.904020846814e+02 -3.191177767189e+03 1.103275178179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54645161e-01 3.23727016e-01 -1.39845846e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 7 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 -0.017364551 -0.018164818 0.065357814 0.004481166 0.004393878 0.013690146 -0.010348288 0.002075121 -0.003065567 0.005170692 0.005548975 0.000038960 -0.001754863 -0.012310354 -0.002554086 0.001422241 -0.000003608 0.005579207 0.006221670 -0.000701614 0.002836619 0.006558752 -0.001403198 0.004380093 0.008328596 -0.001461098 -0.001039296 0.004585762 0.005057879 -0.003797774 0.011985302 0.007841673 -0.053280762 -0.002707359 -0.005132670 0.011516569 0.003859732 0.004558931 0.004078012 -0.001204798 0.003442475 -0.004003005 0.002662953 -0.001779111 -0.001405655 -0.002310133 0.000691248 -0.003689177 -0.000471143 0.002046084 -0.000108909 -0.001090304 0.001373219 -0.002026314 -0.002233436 -0.000726196 -0.002487164 -0.002455406 0.000157148 0.001258246 -0.001937958 0.000773298 0.000975200 -0.002234301 -0.000252460 -0.005602025 0.005729687 0.000901387 0.000631156 -0.004213513 -0.000869831 -0.011599864 -0.004644930 0.005744080 0.003157577 -0.001558884 -0.001234209 -0.009123677 0.000295653 -0.001280062 0.000618905 0.004765652 0.001153310 -0.000252582 -0.005129427 0.003687691 0.004007681 -0.004564689 -0.003664987 -0.006339534 -0.006728492 -0.005932281 0.006157183 0.006884617 0.005470100 -0.013907979 0.065357814 0.010220724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.052609062591 -593.052623340761 -0.000014278170 -593.052621937567 0.000001403193 -593.052623524209 -0.000001586642 -593.052623575627 -0.000000051418 -593.052623577357 -0.000000001730 -593.052623577588 -0.000000000231 -593.052623577594 -0.000000000006 -593.052623577592 0.000000000002 -593.052623578 9 5.900421678175e+02 -3.178194990058e+03 1.097075212082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725385 -14.019153 -13.977697 -13.972178 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57.393306 57.390101 57.382308 57.382010 57.388638 80.074353 80.073180 80.069838 105.841995 5.900421678175D+02 PT5192.800S Thu Oct 5 01:58:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N 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 -0.232113 -0.340485 -0.274689 -0.638663 0.241165 -0.470117 -0.458089 -0.436209 -0.419905 -0.065200 0.193349 -0.710248 -0.723168 0.245053 0.218251 0.168470 0.228999 0.199404 0.208242 0.203630 0.203392 0.231857 0.258777 0.211499 0.211970 0.200049 0.271440 0.234491 0.212013 0.202911 0.325616 0.298307 0.00000 -9.94476 -9.91844 -9.91590 -9.90694 -9.90240 -9.88105 -9.87434 -9.87116 -0.93784 -0.83230 -0.82030 -0.80845 -0.71500 -0.67671 -0.65940 -0.60540 -0.59110 -0.56238 -0.53192 -0.51829 -0.49223 -0.48701 -0.45423 -0.42821 -0.41371 -0.40174 -0.39024 -0.37978 -0.37134 -0.36365 -0.34948 -0.34267 -0.33632 -0.33293 -0.32941 -0.32384 -0.30386 -0.29680 -0.29233 -0.28009 -0.27964 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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 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13250 0.85919 0.96946 0.86697 1.08972 1.24523 1.04548 0.35460 0.44894 0.26955 1.15932 0.83098 0.82245 0.80556 1.04441 1.07750 0.92485 0.27668 0.30676 0.11656 1.15937 0.83103 0.83403 0.75777 0.96185 1.13804 0.94099 0.17441 0.36963 0.11519 1.15914 0.83125 0.82501 0.73644 1.09078 1.02044 1.02687 0.39308 0.28429 0.26186 1.17443 0.81396 0.73172 0.51461 0.83734 0.81933 0.88226 0.00772 -0.02201 0.00976 1.17428 0.81415 0.72547 0.62019 0.89625 0.89375 0.87788 0.12120 0.14893 0.14577 1.17429 0.81411 0.72232 0.65418 0.88406 0.89479 0.88243 0.10583 0.19561 0.15160 1.17433 0.81422 0.72947 0.64513 0.86064 0.89806 0.86931 0.12900 0.17396 0.13103 1.17433 0.81422 0.72908 0.64209 0.88997 0.90093 0.83619 0.15455 0.17143 0.10950 1.17438 0.81420 0.73366 0.54806 0.80680 0.86331 0.90819 0.02004 0.00895 0.17285 1.17463 0.81390 0.79264 0.26728 0.80603 0.83416 0.80987 0.15578 0.11307 0.04102 1.17427 0.81429 0.72551 0.69823 0.87939 0.92165 0.90112 0.15623 0.23910 0.20574 1.17429 0.81425 0.72759 0.68335 0.91983 0.86437 0.91225 0.23381 0.12839 0.22071 0.51130 0.26382 0.51218 0.26780 0.51495 0.31972 0.51070 0.25595 0.51158 0.28690 0.51649 0.27681 0.51668 0.27901 0.51102 0.29146 0.50609 0.25186 0.50816 0.22939 0.51609 0.24165 0.51010 0.27484 0.51021 0.30063 0.51123 0.23642 0.51120 0.26646 0.51027 0.28924 0.51043 0.29246 0.48827 0.18487 0.49393 0.18480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N 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 -0.281646 -0.365082 -0.282302 -0.629166 0.230879 -0.417861 -0.479222 -0.425146 -0.422291 -0.050453 0.191610 -0.715528 -0.678846 0.224876 0.220027 0.165333 0.233352 0.201518 0.206701 0.204304 0.197529 0.242057 0.262457 0.242269 0.215056 0.189155 0.252354 0.222343 0.200487 0.197106 0.326858 0.321270 0.00000 2.80744600e-01 -1.21775149e-01 -1.48733494e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7136 -0.3095 -3.7804 3.8596 -81.6003 -74.1334 -81.4917 2.4826 2.6252 8.5970 -2.5252 4.9417 -2.4166 2.4826 2.6252 8.5970 21.5848 -50.5616 -16.4152 2.4136 13.5319 -10.4357 15.7924 2.1588 -15.0008 -7.1369 -1711.9660 -1046.0152 -494.1796 74.7195 7.8083 82.9092 39.6743 60.6210 20.6514 -441.7981 -369.5663 -276.4190 14.4875 27.1391 -10.6588 0 -593.0526236 2.796E-9 2.374E-5 -1.8773976,3.6740485,-1.7966508,1.8457529,1.9517948,6.3916886 C01 [X(C9H19N3O1)] 0.2807446 -0.1217751 -1.4873349 @ 0.000018432 -0.000004728 -0.000044726 -0.000086317 0.000002398 -0.000057387 -0.000013054 0.000013208 -0.000039749 -0.000060703 -0.000016633 -0.000033357 0.000036052 0.000019775 0.000025387 0.000007925 0.000011184 -0.000018947 -0.000034797 -0.000026286 -0.000001522 -0.000008084 -0.000028330 0.000003066 0.000043664 -0.000006713 0.000033846 0.000032031 -0.000023309 0.000034909 0.000001381 0.000017146 0.000069022 -0.000014909 0.000006009 0.000014508 0.000017644 0.000042120 -0.000031038 0.000005796 -0.000013264 -0.000005776 0.000000052 -0.000004000 -0.000000049 0.000003288 0.000005836 0.000003058 -0.000005461 -0.000003358 -0.000005982 0.000001481 0.000010379 0.000004326 -0.000011474 -0.000008334 0.000011788 -0.000003594 0.000003878 -0.000001728 -0.000011812 0.000001752 0.000000887 0.000021195 0.000016489 0.000057899 0.000005493 -0.000016755 -0.000000811 0.000040157 0.000025496 -0.000018970 0.000012708 -0.000003088 -0.000023817 -0.000002086 -0.000011508 0.000022214 -0.000024868 0.000010171 -0.000019424 0.000002701 -0.000028542 0.000021174 -0.000003974 -0.000015361 0.000013741 -0.000008245 0.000012260 0.000008847 0.000019539 0.000007844 -0.000022332 0.000019839 0.000004261 0.000000943 166.11579999999998 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,13.1/rA:32O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s1s4s5;s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000096716 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,13.1/rA:32O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s1s4s5;s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15663.inp" -scrdir="/scratch/" chk=000096716-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 000096716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000478 0.000094 0.017371 0.007415 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.848045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.0249705318 168 388 168 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,13.1/rA:32O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s1s4s5;s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.173848 0.000000 5.115732 3.614521 0.000000 2.310617 3.329367 5.078590 0.000000 2.478925 1.492698 2.947114 2.525943 0.000000 2.867864 2.513780 2.467337 3.722380 1.556854 0.000000 3.768408 2.459016 2.462807 2.877143 1.558235 2.528518 0.000000 4.381123 3.072959 1.482858 4.985011 2.568467 1.539888 2.929108 0.000000 5.002969 3.027114 1.478129 4.412396 2.571333 2.931944 1.544460 2.455875 0.000000 3.173571 1.493050 4.777664 4.048336 2.604073 3.186837 3.886945 3.858966 4.435793 0.000000 1.270620 2.494144 4.338427 1.387301 1.564556 2.520154 2.603170 3.913274 3.969147 3.060699 0.000000 3.454900 2.520275 6.095111 4.037096 3.546959 4.456744 4.710422 5.314473 5.520392 1.549892 3.437179 0.000000 4.627213 2.486396 5.157884 5.533988 3.758759 4.016120 4.841623 4.164246 4.938892 1.546588 4.531126 2.551511 0.000000 2.964465 3.448984 2.725184 3.722804 2.171267 1.106204 2.798252 2.168273 3.339610 4.157625 2.678640 5.284887 5.095430 0.000000 2.621242 2.755708 3.433532 4.117179 2.192551 1.103541 3.494129 2.191107 3.935374 2.867074 2.755697 4.139949 3.644694 1.774766 0.000000 4.173964 2.665315 3.416651 2.756574 2.210403 3.506291 1.112042 3.928830 2.169386 4.091023 2.920525 4.602598 5.073096 3.829960 4.360218 0.000000 3.887952 3.416263 2.711049 2.863993 2.184596 2.806938 1.106319 3.333250 2.163715 4.744271 2.778973 5.520809 5.796762 2.622449 3.819962 1.800744 0.000000 4.717056 2.774158 2.167879 5.380585 2.854903 2.175241 3.354953 1.116214 2.750288 3.371207 4.281919 4.887450 3.314573 3.085519 2.501770 4.166780 4.031851 0.000000 4.955292 4.081448 2.114531 5.821790 3.518148 2.172744 3.919701 1.105723 3.400936 4.661987 4.686954 6.151913 4.845683 2.470098 2.529446 4.967254 4.134032 1.799851 0.000000 5.879107 4.020531 2.113337 4.964843 3.521495 3.926010 2.176371 3.404105 1.106253 5.470307 4.766357 6.452995 5.963084 4.146216 4.974294 2.500989 2.463384 3.753536 4.215990 0.000000 5.317780 2.712021 2.169071 4.818772 2.849819 3.351292 2.175952 2.752174 1.116338 4.039346 4.326761 5.111790 4.281597 4.032045 4.174216 2.464914 3.080477 2.574748 3.755146 1.800172 0.000000 3.753074 1.029214 4.100925 3.315710 2.102906 3.398884 2.543555 3.863455 3.157451 2.103852 2.894181 2.584084 2.968574 4.234071 3.754803 2.303310 3.566736 3.546074 4.930315 3.972602 2.706547 0.000000 6.115196 4.430755 1.028241 6.085428 3.935473 3.381247 3.377091 2.101159 2.094859 5.541504 5.360079 6.908326 5.694269 3.629464 4.248499 4.224954 3.612848 2.550834 2.393834 2.389315 2.553668 4.869471 0.000000 2.566373 2.105799 4.818241 4.046381 2.629225 2.785246 4.128797 3.695081 4.760583 1.104700 2.837437 2.159229 2.175197 3.648114 2.144439 4.544036 4.799465 3.396981 4.313731 5.835697 4.573504 2.939800 5.624679 0.000000 4.011171 3.478803 6.957084 4.941639 4.478710 5.173843 5.745015 6.024607 6.505220 2.202540 4.277576 1.105687 2.785919 5.999575 4.654587 5.696539 6.528457 5.532762 6.752381 7.475968 6.067670 3.645554 7.740655 2.525404 0.000000 4.340638 2.791803 6.376627 4.426399 4.006672 5.099579 4.883508 5.779502 5.591780 2.199059 4.069295 1.108895 2.826665 5.967212 4.951490 4.558766 5.788269 5.261627 6.707120 6.425080 5.035167 2.458441 7.128356 3.088978 1.786867 0.000000 2.808478 2.795428 6.231943 3.230156 3.406585 4.444634 4.547157 5.542579 5.621908 2.200106 2.835474 1.103662 3.515307 5.086775 4.190767 4.391273 5.195322 5.327996 6.383170 6.498711 5.404370 2.816192 7.136278 2.488626 1.786831 1.799384 0.000000 4.909251 2.720915 4.535684 5.897759 3.757528 3.646475 4.751021 3.457731 4.573432 2.191620 4.781381 3.513329 1.104220 4.736463 3.313209 5.174498 5.663310 2.493592 4.012379 5.609069 3.947978 3.377093 4.949863 2.520105 3.800279 3.838172 4.362973 0.000000 5.055843 3.455377 6.139906 6.231872 4.645470 4.786784 5.852099 5.021888 6.014106 2.201845 5.199445 2.797967 1.106559 5.821200 4.204237 6.087593 6.761355 4.189536 5.566642 7.053392 5.382658 3.935539 6.664961 2.532084 2.575603 3.177254 3.801374 1.796536 0.000000 5.355194 2.764718 5.459853 5.873016 4.207288 4.709357 5.022065 4.706792 5.004634 2.195559 5.062620 2.821251 1.106874 5.798612 4.532332 5.057283 6.068671 3.788247 5.490645 5.922895 4.164085 2.878844 5.919755 3.099146 3.151200 2.644467 3.843640 1.787056 1.791783 0.000000 2.522357 4.179291 6.046671 1.020309 3.454951 4.528728 3.889048 5.885798 5.427655 4.664833 2.072397 4.398536 6.196534 4.436875 4.777227 3.726408 3.776915 6.290685 6.660128 5.954032 5.833449 4.155835 7.061096 4.571604 5.172206 4.834382 3.423807 6.646776 6.776694 6.569620 0.000000 3.236834 3.483818 4.885406 1.017525 2.716112 4.036600 2.496503 5.076425 4.004073 4.478326 2.117057 4.521673 5.858832 4.045973 4.638559 2.098212 2.458609 5.475489 5.985253 4.370826 4.437864 3.252834 5.839103 4.658547 5.522922 4.699012 3.830858 6.179359 6.670101 6.044303 1.758231 0.000000 C9H19N3O 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 0 166.11579999999998 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,13.1/rA:32O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s1s4s5;s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9367704 0.6744369 0.5052996 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= 6786 NPrTT= 33741 LenC2= 6514 LenP2D= 22172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.04D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -592.698732380252 -592.809385565817 -0.110653185565 -592.887732279425 -0.078346713609 -592.233109764563 0.654622514862 -592.997137897325 -0.764028132762 -593.041670040364 -0.044532143039 -593.051745569251 -0.010075528887 -593.052214020983 -0.000468451732 -593.052243723778 -0.000029702795 -593.052570709661 -0.000326985883 -593.052570824102 -0.000000114441 -593.052570754262 0.000000069840 -593.052571429082 -0.000000674820 -593.052571510458 -0.000000081375 -593.052571511522 -0.000000001065 -593.052571511669 -0.000000000146 -593.052571511674 -0.000000000005 -593.052571511674 0.000000000000 -593.052571512 18 5.900423828881e+02 -3.178195320271e+03 1.097075395340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 939524096 MDV= 838648205 LenX= 838648205 LenY= 838619540 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192926. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.03D-15 1.01D-09 XBig12= 1.31D+02 5.12D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 1.95D+01 1.23D+00. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 3.90D-02 2.29D-02. 96 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 1.71D-05 4.23D-04. 44 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 6.12D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 2.85D-14 1.29D-08. 1 vectors produced by pass 6 Test12= 6.03D-15 1.01D-09 XBig12= 6.18D-17 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.221 0.912 123.775 3.134 -5.504 109.341 185.590 -2.423 194.893 15.576 -9.491 206.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1738.500S Thu Oct 5 02:06:09 2017 -18.72537 -14.01915 -13.97769 -13.97219 -9.99266 -9.94474 -9.91845 -9.91590 -9.90694 -9.90239 -9.88104 -9.87434 -9.87116 -0.93783 -0.83229 -0.82030 -0.80845 -0.71500 -0.67671 -0.65940 -0.60540 -0.59110 -0.56238 -0.53192 -0.51829 -0.49223 -0.48701 -0.45424 -0.42821 -0.41371 -0.40174 -0.39024 -0.37977 -0.37134 -0.36365 -0.34948 -0.34266 -0.33631 -0.33293 -0.32941 -0.32384 -0.30386 -0.29680 -0.29233 -0.28009 -0.27964 -0.27007 -0.22517 -0.20478 -0.16917 -0.15348 -0.02151 0.04824 0.07087 0.07807 0.09334 0.09592 0.10787 0.11142 0.11713 0.12100 0.13570 0.13904 0.14247 0.14702 0.15609 0.15920 0.16961 0.17357 0.17846 0.18546 0.19000 0.19496 0.19937 0.20299 0.20766 0.21441 0.22609 0.23097 0.23506 0.23646 0.25481 0.27827 0.28843 0.29658 0.30386 0.30902 0.31273 0.33210 0.33756 0.34785 0.35323 0.35751 0.36616 0.37393 0.38828 0.40524 0.41865 0.42686 0.44098 0.44655 0.46062 0.46820 0.49036 0.50104 0.50487 0.50962 0.51651 0.54417 0.56426 0.57444 0.59287 0.61175 0.66772 0.70663 0.72606 0.75113 0.78332 0.80737 0.82185 0.84916 0.86161 0.87753 0.88367 0.90533 0.92237 0.93076 0.95605 0.97549 0.98389 1.01544 1.02628 1.03478 1.05544 1.06924 1.08369 1.09946 1.11578 1.12791 1.14260 1.15665 1.16910 1.18242 1.19540 1.22682 1.24852 1.25987 1.31325 1.38291 1.39154 1.41870 1.48054 1.50399 1.60860 1.76297 22.43747 22.53049 22.55390 22.60487 22.62699 22.65763 22.66673 22.68542 22.69817 31.46526 31.50876 31.56378 41.59531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N 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 -0.281631 -0.365129 -0.282414 -0.629120 0.231074 -0.417805 -0.478944 -0.425052 -0.422398 -0.050533 0.191454 -0.715493 -0.678830 0.224861 0.220012 0.165258 0.233278 0.201475 0.206694 0.204321 0.197537 0.242058 0.262483 0.242273 0.215043 0.189147 0.252351 0.222341 0.200481 0.197103 0.326866 0.321240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.281631 -0.123072 -0.019931 0.018986 0.231074 0.027068 -0.080408 -0.016883 -0.020540 0.191740 0.191454 -0.058953 -0.058905 0.00000 -3.88477556e-01 1.14473581e-01 -1.46360771e+00 1.26221396e+02 9.12385412e-01 1.23774905e+02 3.13356839e+00 -5.50422206e+00 1.09340623e+02 -16.3984 -5.9079 -0.0003 -0.0002 0.0003 15.2920 49.1175 51.4476 79.2226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.8171 51.0728 79.1926 122.0773 130.1821 183.3002 199.2228 203.2634 239.6473 254.1986 282.0594 318.8683 341.7928 365.5274 388.7466 402.3879 444.6244 455.0486 495.2302 506.1331 515.6260 547.9968 591.5788 600.8315 690.6857 704.2054 757.2521 806.4069 837.8832 868.5107 905.5984 911.7559 928.8588 933.7660 940.0612 1012.9984 1024.3061 1044.8794 1055.4013 1077.4304 1109.8313 1128.7921 1134.1411 1151.0618 1169.7787 1173.8595 1191.5523 1238.9073 1267.4734 1289.1394 1302.4628 1316.6785 1318.1430 1323.6205 1343.3791 1349.1583 1371.5243 1385.6680 1388.9279 1434.3925 1443.0913 1451.9434 1457.2806 1459.1924 1459.7223 1464.3095 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