Gaussian 09 GINC-KIMIK2123 CBGUSER 000039952 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:17,14,20,15,21,11,18,23,8,7,12,9,10,19,16,13,22,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36OOOOO1N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s1s9;s7s9;;s1s6s12;s7;s10s14;s2;s8;s12s16;s3s16;s12;s19s20;s4s5s8;s2s3;s8;s11;s14;s15;s17;s17;s17;s18;s20;s21;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19285.inp" -scrdir="/scratch/" chk=000039952.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000039952 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 16 16 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 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 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 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 14 14 15 16 16 17 17 17 18 19 20 20 21 23 23 10 13 16 23 19 23 22 36 22 9 13 8 11 14 17 22 24 10 11 15 25 13 18 20 15 26 27 18 19 28 29 30 31 21 21 32 33 34 35 1.3656 1.3598 1.3609 1.4423 1.3609 1.442 1.3594 0.9809 1.2242 1.3739 1.3109 1.4936 1.4024 1.4003 1.5415 1.5321 1.0987 1.3871 1.4023 1.3894 1.0851 1.4432 1.3969 1.4061 1.3991 1.088 1.0828 1.3798 1.3761 1.0956 1.0957 1.0954 1.085 1.3797 1.3969 1.0878 1.0842 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 19 22 9 8 8 11 7 7 7 17 17 22 6 6 10 1 1 9 7 7 9 13 13 18 1 1 6 7 7 15 10 10 14 2 2 18 8 8 8 28 28 29 12 12 16 3 3 16 12 12 21 19 19 20 4 4 5 2 2 2 3 3 34 1 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 23 23 36 13 11 14 14 17 22 24 22 24 24 10 11 11 9 15 15 9 25 25 18 20 20 6 12 12 15 26 26 14 27 27 18 19 19 28 29 30 29 30 30 16 31 31 16 21 21 21 32 32 20 33 33 5 8 8 3 34 35 34 35 35 103.3378 101.0052 101.02 111.8536 103.0912 119.3161 119.4359 121.248 113.8433 112.7065 108.7419 108.3102 107.4651 105.3044 109.6677 131.4355 118.8968 107.7799 127.4732 124.747 118.0205 121.8104 120.1691 119.7605 119.6476 120.5919 116.1234 114.8671 129.0095 121.4518 120.3434 118.2048 115.6359 122.3234 122.0407 125.9263 112.326 121.7477 110.7089 111.686 111.2603 107.9876 107.6358 107.383 117.6526 123.0104 119.337 112.3153 125.9362 121.7484 120.606 120.9119 118.4821 117.6534 121.5098 120.8368 122.5294 113.0379 124.4313 113.3334 108.6677 108.6678 108.6797 108.6746 108.7293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 23 23 16 16 16 23 23 19 19 19 36 36 13 13 9 9 11 11 11 14 14 14 8 8 14 14 8 8 11 11 7 7 7 22 22 22 24 24 24 7 7 17 17 24 24 6 6 11 11 6 6 10 10 1 1 9 9 18 18 20 20 13 13 20 20 13 13 18 18 7 7 26 26 2 2 19 19 2 2 18 18 3 3 16 16 12 12 32 32 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 10 10 13 13 16 16 23 23 23 19 19 23 23 23 22 22 9 9 13 13 8 8 8 8 8 8 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 18 18 18 18 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 9 15 6 12 18 19 3 34 35 16 21 2 34 35 5 8 10 11 1 12 17 22 24 17 22 24 9 25 9 25 15 26 15 26 28 29 30 28 29 30 28 29 30 4 5 4 5 4 5 1 15 1 15 7 25 7 25 14 27 14 27 1 6 1 6 16 31 16 31 21 32 21 32 10 27 10 27 12 31 12 31 3 21 3 21 20 33 20 33 19 33 19 33 -0.0223 179.9883 0.0234 -179.922 -179.9616 -0.0323 0.0406 -120.884 120.9587 0.0113 179.9543 -0.0328 120.885 -120.9471 0.1162 179.7061 -0.0018 179.9964 -0.0137 179.9225 -61.227 62.64 179.0071 118.7639 -117.369 -1.0019 179.994 0.0544 0.0032 -179.9364 179.9977 -0.0078 -0.0115 179.983 -51.3716 69.0012 -171.0174 -177.5845 -57.2117 62.7697 69.1136 -170.5136 -50.5321 179.2575 -1.1616 -53.8698 125.7111 60.8581 -119.561 0.0159 -179.9944 -179.9826 0.0071 -179.999 -0.0583 -0.0009 179.9397 179.9731 -0.0001 -0.0146 -179.9879 -0.0031 -179.94 179.9977 0.0608 -179.9815 -0.0218 0.0177 179.9774 179.9906 -0.0035 -0.0086 179.9973 0.0164 179.9897 -179.9782 -0.0048 179.9088 -0.0524 -0.0143 -179.9755 0.0145 -179.9313 179.9472 0.0014 -179.93 0.04 0.008 179.9781 -0.0044 -179.9747 179.9898 0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 10646 LenP2D= 34164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.82D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00218 0.00255 0.00944 0.01490 0.01614 0.01918 0.02062 0.02074 0.02084 0.02090 0.02100 0.02113 0.02154 0.02165 0.02183 0.02204 0.02208 0.02211 0.02230 0.02243 0.02251 0.02287 0.02334 0.02344 0.03619 0.04369 0.04674 0.04990 0.05495 0.05553 0.06341 0.07533 0.09555 0.11617 0.11889 0.14220 0.15238 0.15685 0.15990 0.15992 0.16001 0.16008 0.16016 0.16027 0.16136 0.16511 0.17455 0.20827 0.22434 0.22521 0.23456 0.23657 0.23864 0.24640 0.24762 0.24981 0.24997 0.25014 0.25467 0.25772 0.27779 0.28413 0.29193 0.32700 0.33569 0.33943 0.34082 0.34119 0.34205 0.34229 0.34377 0.35041 0.35080 0.35390 0.35461 0.35566 0.35697 0.35919 0.38007 0.38692 0.40404 0.41091 0.41940 0.42025 0.43132 0.44204 0.45131 0.45570 0.45980 0.46299 0.46700 0.47459 0.48087 0.48880 0.49531 0.49839 0.51374 0.53523 0.54861 0.62095 0.89329 RFO step: Lambda=-5.76962769D-08. 1 2 0.00088790 0.00000074 0.00000061 0.00000017 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 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 2.66670 2.73242 2.67750 2.80850 2.66717 2.81819 2.64911 1.88301 2.36337 2.67929 2.51343 2.90644 2.67752 2.69564 2.93012 2.88621 2.08494 2.69354 2.66114 2.64075 2.06779 2.75268 2.70456 2.68931 2.67509 2.07076 2.06506 2.62900 2.67114 2.08528 2.08418 2.08778 2.06287 2.64406 2.67456 2.06680 2.06424 2.08611 2.08375 1.80747 1.84468 1.84352 1.90624 1.84297 2.10187 2.07634 2.10461 1.95315 1.91313 1.89151 1.91907 1.91564 1.86925 1.90567 2.28013 2.09739 1.88357 2.24570 2.15389 2.05585 2.11915 2.10810 2.10043 2.07138 2.11137 1.98511 2.04272 2.25536 2.13376 2.07495 2.07447 2.02085 2.13564 2.12669 2.22260 1.92580 2.13476 1.91800 1.93075 1.93710 1.89583 1.89546 1.88567 2.03515 2.11458 2.13345 1.93079 2.22562 2.12675 2.11760 2.06531 2.10028 2.04073 2.11870 2.12376 2.12905 1.94399 2.21008 1.87852 1.90539 1.90492 1.89921 1.89969 1.97378 -0.00076 3.13457 0.00086 -3.13870 3.11645 -0.03191 0.04935 -2.00938 2.10840 0.02982 -3.11769 -0.04862 2.01409 -2.11105 0.03564 -3.09390 0.00006 -3.13867 -0.00058 3.13868 -1.15836 0.97553 3.01008 1.95439 -2.19490 -0.16035 3.10912 -0.04697 -0.00317 3.12392 -3.10648 0.03847 0.00623 -3.13200 -0.97843 1.11487 -3.07531 -3.10892 -1.01562 1.07738 1.12231 -3.06758 -0.97457 1.70046 -1.42840 -2.42864 0.72569 -0.34808 2.80625 0.00047 -3.13526 3.13955 0.00382 3.13684 0.00965 -0.00163 -3.12882 -3.13539 0.00205 -0.00094 3.13649 -0.00685 3.13714 3.13352 -0.00567 3.13889 -0.00257 -0.00145 3.14028 -3.13983 0.00025 0.00053 3.14061 -0.00403 -3.14149 3.13420 -0.00325 3.13507 -0.00666 0.00098 -3.14075 0.00128 -3.13478 3.13651 0.00045 -3.13645 0.00600 -0.00138 3.14106 0.00089 -3.14156 -3.13916 0.00158 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00009 -0.00001 0.00008 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 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0.00015 -0.00005 0.00011 -0.00009 -0.00025 -0.00026 -0.00023 -0.00003 -0.00004 -0.00001 -0.00018 -0.00019 -0.00015 0.00004 0.00002 -0.00016 -0.00019 -0.00008 -0.00011 0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00014 0.00001 -0.00008 0.00001 -0.00001 -0.00005 -0.00008 -0.00005 -0.00005 0.00001 0.00001 -0.00010 -0.00010 0.00010 0.00011 -0.00025 -0.00023 0.00004 0.00007 0.00003 0.00025 -0.00022 0.00000 0.00022 0.00021 -0.00004 -0.00004 0.00003 0.00004 0.00003 0.00004 -0.00009 0.00011 0.00005 -0.00004 0.00007 0.00000 -0.00042 -0.00002 0.00021 0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00009 -0.00002 -0.00003 0.00000 0.00000 -0.00007 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00001 0.00000 0.00000 0.00004 -0.00008 0.00004 -0.00005 -0.00006 0.00013 0.00003 0.00007 -0.00004 -0.00003 0.00010 -0.00028 0.00002 0.00003 0.00002 0.00012 -0.00001 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-0.00008 -0.00004 -0.00005 0.00002 0.00001 -0.00007 -0.00003 0.00003 0.00007 -0.00037 -0.00037 0.00006 0.00007 0.00005 0.00037 -0.00032 0.00000 0.00032 0.00033 -0.00006 -0.00005 0.00005 0.00004 0.00006 0.00005 2.66661 2.73253 2.67755 2.80846 2.66725 2.81819 2.64869 1.88300 2.36358 2.67931 2.51345 2.90642 2.67751 2.69569 2.93010 2.88617 2.08493 2.69357 2.66111 2.64075 2.06779 2.75265 2.70465 2.68929 2.67506 2.07076 2.06507 2.62894 2.67120 2.08527 2.08416 2.08777 2.06286 2.64400 2.67457 2.06680 2.06423 2.08615 2.08368 1.80751 1.84464 1.84345 1.90638 1.84300 2.10194 2.07631 2.10458 1.95325 1.91285 1.89153 1.91910 1.91566 1.86937 1.90566 2.28011 2.09741 1.88357 2.24574 2.15385 2.05586 2.11914 2.10808 2.10039 2.07142 2.11137 1.98503 2.04273 2.25542 2.13377 2.07492 2.07450 2.02088 2.13564 2.12666 2.22261 1.92578 2.13477 1.91792 1.93078 1.93704 1.89587 1.89551 1.88570 2.03514 2.11450 2.13354 1.93077 2.22563 2.12677 2.11760 2.06523 2.10035 2.04072 2.11872 2.12374 2.12909 1.94413 2.20989 1.87853 1.90539 1.90489 1.89917 1.89967 1.97386 -0.00081 3.13457 0.00097 -3.13872 3.11527 -0.03348 0.05180 -2.00689 2.11082 0.03132 -3.11654 -0.05105 2.01166 -2.11343 0.03554 -3.09390 0.00014 -3.13863 -0.00070 3.13871 -1.15736 0.97644 3.01098 1.95564 -2.19375 -0.15921 3.10928 -0.04691 -0.00325 3.12374 -3.10662 0.03823 0.00633 -3.13201 -0.97860 1.11472 -3.07546 -3.10882 -1.01550 1.07751 1.12224 -3.06763 -0.97462 1.70129 -1.42746 -2.42785 0.72658 -0.34719 2.80725 0.00046 -3.13532 3.13957 0.00379 3.13693 0.00984 -0.00157 -3.12867 -3.13541 0.00198 -0.00090 3.13649 -0.00717 3.13666 3.13326 -0.00609 3.13888 -0.00258 -0.00152 3.14020 -3.13987 0.00020 0.00055 3.14062 -0.00411 -3.14152 3.13424 -0.00318 3.13470 -0.00702 0.00105 -3.14068 0.00133 -3.13441 3.13619 0.00045 -3.13613 0.00632 -0.00144 3.14101 0.00094 -3.14151 -3.13910 0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.004591 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719937e-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 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 14 14 15 16 16 17 17 17 18 19 20 20 21 23 23 10 13 16 23 19 23 22 36 22 9 13 8 11 14 17 22 24 10 11 15 25 13 18 20 15 26 27 18 19 28 29 30 31 21 21 32 33 34 35 1.4112 1.4459 1.4169 1.4862 1.4114 1.4913 1.4018 0.9964 1.2506 1.4178 1.33 1.538 1.4169 1.4265 1.5506 1.5273 1.1033 1.4254 1.4082 1.3974 1.0942 1.4567 1.4312 1.4231 1.4156 1.0958 1.0928 1.3912 1.4135 1.1035 1.1029 1.1048 1.0916 1.3992 1.4153 1.0937 1.0923 1.1039 1.1027 -DE/DX = 0.0|-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 = 0.0001|-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 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 10 16 19 22 9 8 8 11 7 7 7 17 17 22 6 6 10 1 1 9 7 7 9 13 13 18 1 1 6 7 7 15 10 10 14 2 2 18 8 8 8 28 28 29 12 12 16 3 3 16 12 12 21 19 19 20 4 4 5 2 2 2 3 3 34 1 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 23 23 36 13 11 14 14 17 22 24 22 24 24 10 11 11 9 15 15 9 25 25 18 20 20 6 12 12 15 26 26 14 27 27 18 19 19 28 29 30 29 30 30 16 31 31 16 21 21 21 32 32 20 33 33 5 8 8 3 34 35 34 35 35 103.5602 105.6926 105.6257 109.2197 105.5942 120.4283 118.9657 120.5851 111.9072 109.6142 108.3756 109.9548 109.7579 107.1002 109.1867 130.6417 120.1715 107.9206 128.6694 123.409 117.7913 121.4184 120.785 120.3457 118.6814 120.9728 113.7383 117.0392 129.2223 122.2557 118.8858 118.8582 115.7864 122.3631 121.8501 127.3455 110.3405 122.3129 109.8934 110.6236 110.9878 108.6233 108.6017 108.0411 116.6058 121.1567 122.2375 110.6263 127.5187 121.8541 121.3294 118.3336 120.3369 116.925 121.3926 121.6824 121.9854 111.3822 126.6283 107.6314 109.1706 109.1438 108.8166 108.8443 113.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 23 23 16 16 16 23 23 19 19 19 36 36 13 13 9 9 11 11 11 14 14 14 8 8 14 14 8 8 11 11 7 7 7 22 22 22 24 24 24 7 7 17 17 24 24 6 6 11 11 6 6 10 10 1 1 9 9 18 18 20 20 13 13 20 20 13 13 18 18 7 7 26 26 2 2 19 19 2 2 18 18 3 3 16 16 12 12 32 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 10 10 13 13 16 16 23 23 23 19 19 23 23 23 22 22 9 9 13 13 8 8 8 8 8 8 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 18 18 18 18 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 9 15 6 12 18 19 3 34 35 16 21 2 34 35 5 8 10 11 1 12 17 22 24 17 22 24 9 25 9 25 15 26 15 26 28 29 30 28 29 30 28 29 30 4 5 4 5 4 5 1 15 1 15 7 25 7 25 14 27 14 27 1 6 1 6 16 31 16 31 21 32 21 32 10 27 10 27 12 31 12 31 3 21 3 21 20 33 20 33 19 33 19 -0.0434 179.5974 0.0493 -179.8343 178.5595 -1.828 2.8274 -115.1292 120.8024 1.7086 -178.6307 -2.7859 115.3991 -120.9542 2.0421 -177.2677 0.0036 -179.8324 -0.0333 179.8329 -66.3693 55.8938 172.4647 111.9785 -125.7584 -9.1874 178.1394 -2.6914 -0.1815 178.9877 -177.988 2.2044 0.3572 -179.4505 -56.0597 63.8776 -176.2023 -178.128 -58.1907 61.7294 64.3036 -175.7591 -55.839 97.4293 -81.8412 -139.1506 41.5789 -19.9433 160.7862 0.0269 -179.6372 179.8829 0.2189 179.7277 0.553 -0.0932 -179.2679 -179.6444 0.1172 -0.0539 179.7078 -0.3924 179.7451 179.5377 -0.3248 179.8454 -0.147 -0.083 179.9246 -179.8992 0.014 0.0304 179.9436 -0.2311 -179.9941 179.5766 -0.1864 179.6264 -0.3814 0.0563 -179.9514 0.0733 -179.6098 179.7088 0.0257 -179.7053 0.3436 -0.0792 179.9697 0.0511 -179.998 -179.8605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1855999999998 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1.33400 0.13710 0.34188 0.45318 1.13234 0.85926 0.95517 0.89245 1.05273 1.06700 1.32404 0.23570 0.24036 0.44657 1.13227 0.85946 0.94975 0.86937 1.08358 1.19350 1.20377 0.28297 0.41264 0.41123 1.13249 0.85919 0.97562 0.84011 1.22065 1.09393 1.08293 0.36748 0.34972 0.27796 1.15972 0.83025 0.88611 0.75396 0.91821 1.13188 0.89966 -0.12822 0.27779 0.27995 1.17432 0.81397 0.75426 0.36284 0.90345 0.92228 0.79351 -0.21463 -0.33570 0.18957 1.17422 0.81396 0.72181 0.66365 0.90207 0.90847 0.86076 0.09637 0.18787 0.05964 1.17422 0.81383 0.76448 0.36021 0.93450 0.88543 0.83694 -0.08462 0.11478 0.22706 1.17427 0.81379 0.77461 0.27548 0.76161 0.98087 0.86852 -0.05057 -0.00605 0.19256 1.17431 0.81390 0.74888 0.56878 0.91591 0.94846 0.77490 0.11458 0.20033 0.21826 1.17423 0.81383 0.75182 0.44485 0.90068 0.93430 0.82315 -0.08999 -0.33175 0.20485 1.17436 0.81369 0.78925 0.31810 0.96680 0.76471 0.83528 -0.09567 0.20167 0.20088 1.17435 0.81402 0.75132 0.54881 0.92697 0.92704 0.77991 0.17392 0.12396 0.24884 1.17429 0.81408 0.74629 0.54449 0.91937 0.93906 0.79373 0.02636 0.17131 0.23855 1.17424 0.81383 0.77289 0.26553 0.91492 0.84707 0.86550 -0.07192 0.01954 0.19783 1.17422 0.81431 0.72641 0.69755 0.94055 0.92142 0.85889 0.22414 0.21138 0.14118 1.17423 0.81399 0.74267 0.56519 0.90997 0.95845 0.80106 0.08665 0.20662 0.22816 1.17426 0.81385 0.77725 0.26226 0.77877 0.97790 0.86441 -0.02911 0.04712 0.19124 1.17433 0.81400 0.75058 0.55774 0.93237 0.93347 0.76604 0.10621 0.13772 0.22126 1.17427 0.81408 0.74555 0.53084 0.92520 0.93599 0.79973 0.01052 0.15218 0.24017 1.17461 0.81391 0.80780 0.21811 0.79650 0.80156 0.85579 0.07140 0.15877 0.14995 1.17445 0.81398 0.77286 0.60210 0.83435 0.69263 1.03266 0.05970 0.06146 0.21855 0.51591 0.22859 0.51699 0.22078 0.51971 0.23775 0.51656 0.22640 0.51285 0.25207 0.51463 0.26123 0.51210 0.23743 0.51168 0.20196 0.51378 0.20997 0.51504 0.22608 0.51946 0.24033 0.51949 0.24060 0.47702 0.14126 -0.3703 -1.3867 0.8096 1.6479 -92.4293 -125.4477 -134.8631 -2.1365 -2.2620 1.4606 25.1507 -7.8677 -17.2831 -2.1365 -2.2620 1.4606 12.4072 2.4065 -6.4974 -24.8088 2.6568 -35.8389 9.9829 -1.8818 -2.7456 4.1752 -11533.4480 -1023.9842 -453.8852 -648.3904 292.6125 80.8189 7.7141 30.8323 -11.0911 -2350.8692 -2292.0549 -276.2515 -86.8210 59.0787 -19.0290 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 0 298.1855999999998 AuxInfo=1/0/N:17,14,20,15,21,11,18,23,8,7,12,9,10,19,16,13,22,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36OOOOO1N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s1s9;s7s9;;s1s6s12;s7;s10s14;s2;s8;s12s16;s3s16;s12;s19s20;s4s5s8;s2s3;s8;s11;s14;s15;s17;s17;s17;s18;s20;s21;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.238660 0.000000 6.410547 2.403218 0.000000 6.975556 11.996925 12.686964 0.000000 6.764585 11.564359 11.868394 2.320914 0.000000 2.325538 6.247556 6.580379 6.345547 5.423037 0.000000 4.176557 9.371134 10.195010 3.289149 3.236726 3.792024 0.000000 5.713621 10.895924 11.641635 2.420557 2.485167 5.125190 1.538022 0.000000 2.293650 7.157528 7.801983 5.199032 4.570363 1.417820 2.418934 3.840509 0.000000 1.411155 6.647953 7.719602 5.673716 5.561730 2.317369 2.785296 4.322169 1.425362 0.000000 3.625662 8.563169 9.125943 4.038474 3.253353 2.567909 1.416885 2.565235 1.408216 2.456083 0.000000 2.475389 3.761746 4.186350 8.617473 7.898835 2.518147 6.008953 7.465783 3.626211 3.615746 4.982249 0.000000 1.445933 5.013603 5.642709 7.237898 6.595952 1.330049 4.553729 6.020441 2.189319 2.244751 3.573619 1.456656 0.000000 3.745409 8.959291 10.102144 4.029844 4.550945 4.194828 1.426470 2.554470 2.799342 2.382816 2.469649 5.977240 4.558851 0.000000 2.531491 7.642423 8.941503 5.227202 5.606575 3.654796 2.488803 3.876844 2.485542 1.397426 2.903007 4.936032 3.621492 1.415598 0.000000 4.227719 1.416873 2.322854 10.843264 10.270480 4.916172 8.231543 9.733492 5.929712 5.600635 7.320576 2.401495 3.746986 7.969447 6.734585 0.000000 6.419408 11.468875 12.083162 3.646762 2.966125 5.602498 2.559154 1.550553 4.466458 5.098150 3.191469 7.978716 6.582523 3.585006 4.792395 10.272109 0.000000 2.837542 2.516841 3.644053 9.551158 9.071787 3.775890 6.885503 8.400846 4.641172 4.218382 6.046372 1.431190 2.505324 6.581284 5.344459 1.391209 8.981703 0.000000 5.093211 2.323324 1.411407 11.300243 10.477186 5.170000 8.792860 10.232998 6.394425 6.361846 7.714622 2.789041 4.245116 8.740288 7.621092 1.413504 10.682535 2.456784 0.000000 3.775755 4.188557 3.752167 9.192036 8.170232 2.988675 6.764441 8.112730 4.351298 4.717582 5.550990 1.423121 2.477285 6.979991 6.098727 2.786726 8.506329 2.483935 2.398801 0.000000 4.949736 3.650769 2.520944 10.569388 9.531044 4.403646 8.173332 9.528031 5.756815 6.027967 6.966183 2.474461 3.788599 8.338896 7.382904 2.458297 9.902066 2.895618 1.399176 1.415317 0.000000 6.394965 11.427418 11.983971 1.401847 1.250642 5.470623 2.505054 1.527319 4.366482 5.080329 3.042179 7.886800 6.496896 3.638952 4.840497 10.206426 2.520583 8.928290 10.579744 8.369957 9.765991 0.000000 6.505070 1.486193 1.491319 13.109239 12.518686 7.172625 10.545093 12.047227 8.237398 7.895083 9.621798 4.659310 6.050196 10.249977 8.977532 2.314175 12.567119 3.677605 2.313006 4.656069 3.685709 12.494333 0.000000 6.175412 11.411789 12.334493 2.410602 3.296564 5.938524 2.157005 1.103304 4.574671 4.765013 3.450084 8.149136 6.692718 2.590956 4.005705 10.326013 2.185888 8.960429 10.936394 8.917042 10.327032 2.130954 12.634191 0.000000 4.474450 9.122089 9.422264 4.064627 2.664619 2.894927 2.195743 2.794414 2.181223 3.453401 1.094228 5.412790 4.118911 3.469001 3.997154 7.808197 3.133845 6.623136 8.019773 5.718303 7.109374 2.880011 10.066476 3.842215 0.000000 4.673676 9.808678 11.076709 4.010068 4.967685 5.289517 2.178480 2.728474 3.894908 3.381432 3.451651 6.996957 5.602796 1.095799 2.168423 8.894483 3.767588 7.503404 9.734504 8.046116 9.390593 3.877788 11.145098 2.301644 4.363170 0.000000 2.869672 7.559392 9.113089 5.985696 6.606442 4.501774 3.484038 4.751986 3.481611 2.186737 3.995788 5.343300 4.195972 2.197893 1.092784 6.827160 5.670758 5.469152 7.867376 6.629791 7.817514 5.755917 8.968690 4.687887 5.089919 2.521338 0.000000 6.245129 11.242439 11.978276 4.498166 4.018888 5.698340 2.776492 2.187764 4.544532 4.967807 3.485526 7.910959 6.535275 3.463760 4.563194 10.108224 1.103485 8.810978 10.597689 8.533602 9.907962 3.479166 12.382881 2.550674 3.654341 3.574443 5.335891 0.000000 6.337832 11.187172 11.594511 4.094043 2.738751 5.156150 2.849412 2.196654 4.228195 5.121361 2.960482 7.586088 6.259202 4.084130 5.116011 9.926895 1.102899 8.701784 10.202468 7.948040 9.319373 2.759931 12.192486 3.102692 2.578390 4.507511 6.091429 1.792030 0.000000 7.501023 12.570097 13.164362 3.733294 3.189507 6.660059 3.519736 2.202714 5.534550 6.160238 4.216232 9.064802 7.668586 4.476715 5.767023 11.369471 1.104808 10.079457 11.762666 9.558904 10.952711 2.794784 13.665091 2.513594 4.050974 4.468836 6.592975 1.793337 1.786538 0.000000 2.487340 2.840293 4.500967 9.370033 9.130781 4.080338 6.663891 8.200827 4.635619 3.889943 6.029819 2.203763 2.750920 6.143361 4.806847 2.178834 8.854961 1.091623 3.454514 3.476378 3.987236 8.837804 4.228185 8.639970 6.756995 6.970816 4.740895 8.613069 8.707331 9.947638 0.000000 4.095783 5.282037 4.681498 8.667349 7.437641 2.641779 6.391907 7.624004 4.059104 4.747308 5.071839 2.167689 2.660050 6.826190 6.142881 3.879874 7.938520 3.459886 3.401359 1.093703 2.182427 7.768858 5.697800 8.511580 5.049194 7.917794 6.827508 8.059852 7.283543 8.951021 4.361891 0.000000 5.926849 4.500459 2.833940 11.137463 9.933002 5.078034 8.868737 10.148098 6.480581 6.913085 7.586961 3.471192 4.671638 9.162051 8.292723 3.452056 10.449858 3.987904 2.177886 2.195521 1.092347 10.289633 4.227413 11.007936 7.589315 10.234113 8.794449 10.511566 9.779399 11.467879 5.079526 2.541483 0.000000 7.086319 2.122481 2.122421 13.527255 13.030792 7.797170 11.125138 12.629793 8.841959 8.471772 10.222049 5.311443 6.675091 10.802743 9.520759 3.022815 13.248806 4.318124 3.019894 5.307256 4.323908 12.999551 1.103922 13.190708 10.673064 11.677994 9.475165 13.114471 12.895845 14.340143 4.796695 6.327319 4.792102 0.000000 7.149272 2.121203 2.121844 13.897816 13.268040 7.864110 11.198349 12.698816 8.911147 8.538600 10.293982 5.371077 6.739175 10.874630 9.588649 3.062444 13.130950 4.368106 3.059113 5.366437 4.373194 13.232122 1.102674 13.280198 10.747392 11.751360 9.540422 12.873466 12.753901 14.232867 4.841636 6.389797 4.836067 1.840999 0.000000 7.544754 12.409203 12.975882 0.996448 2.395603 6.745198 4.080931 3.287895 5.731653 6.314385 4.603038 9.004865 7.684595 4.891445 5.998419 11.230696 4.393891 9.987350 11.605821 9.474174 10.818769 1.969202 13.459727 3.393173 4.467103 4.945398 6.775243 5.332099 4.681239 4.405347 9.875286 8.895056 11.321845 13.830477 14.291930 0.000000 0.8854506 0.0867755 0.0824044 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 10565 LenP2D= 33773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.33D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1084.70431900705 -1084.66893558175 0.035383425291 -1084.96330750238 -0.294371920631 -1084.75858356149 0.204723940892 -1085.05210359752 -0.293520036030 -1085.07849252856 -0.026388931038 -1085.08046290766 -0.001970379096 -1085.08064427572 -0.000181368060 -1085.08068446120 -0.000040185482 -1085.08069816085 -0.000013699649 -1085.08069566730 0.000002493550 -1085.08069883925 -0.000003171946 -1085.08069886588 -0.000000026630 -1085.08069890306 -0.000000037184 -1085.08069890834 -0.000000005281 -1085.08069890869 -0.000000000353 -1085.08069890876 -0.000000000067 -1085.08069890877 -0.000000000010 -1085.08069891 18 1.082084422433e+03 -6.048219839564e+03 2.124779068692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45692239e-01 -5.45586766e-01 3.18522541e-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 8 8 8 8 8 7 6 6 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 0.010660229 -0.038899607 -0.007119699 0.012041662 -0.016873040 -0.003410337 0.019093063 0.005592210 -0.000035518 -0.027488006 -0.005273625 0.014597633 0.020091280 0.019234872 -0.032198883 0.006866146 0.028335314 0.004619086 -0.002407736 0.013997855 0.001039212 -0.020719008 0.002557302 0.000538617 -0.041882933 0.011744857 0.004626422 -0.024549887 -0.036251426 -0.005088564 0.004022119 0.003193453 0.001710609 -0.011293399 0.011241524 0.002428051 0.049159273 0.029388241 0.002297931 0.001831769 -0.013449825 -0.002207878 0.003542983 -0.002709010 -0.000158475 -0.047733878 -0.005110046 0.001567791 -0.002952482 -0.000481572 0.007083298 0.007472573 -0.017697767 -0.003307481 -0.024298184 0.032647979 0.006745451 -0.002802514 0.010653366 0.001970910 -0.002758896 0.012877006 0.002328652 0.014222854 -0.017816359 0.017714343 0.070456058 -0.026895314 -0.008095467 -0.003962716 -0.005332169 0.000423688 -0.001748412 0.005248387 -0.000124016 -0.005216636 -0.002484334 -0.000495941 0.002535213 -0.006298815 -0.001213453 0.003301179 -0.003341757 0.003202661 0.003624447 0.004585868 0.000847637 -0.005016087 0.000521011 -0.001264158 -0.004758284 -0.003239997 -0.000319071 -0.005989895 -0.000102573 0.000222842 0.003316980 0.004987646 0.000632775 0.002050136 0.000340453 -0.006743225 0.002754497 -0.001844171 0.006232290 -0.001463509 0.006954066 -0.009047736 0.070456058 0.015634197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1085.11691974720 -1085.11695964118 -0.000039893977 -1085.11695092869 0.000008712483 -1085.11694879856 0.000002130133 -1085.11695148494 -0.000002686380 -1085.11695146193 0.000000023014 -1085.11695152291 -0.000000060983 -1085.11695152469 -0.000000001784 -1085.11695152492 -0.000000000230 -1085.11695152499 -0.000000000065 -1085.11695152497 0.000000000020 -1085.11695152 11 1.080172951276e+03 -5.976995092393e+03 2.090374447258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836178 -18.825065 -18.821570 -18.815748 -18.771613 -14.010609 -10.041233 -10.028560 -10.002260 -9.985204 -9.982870 -9.972127 -9.946708 -9.940089 -9.934812 -9.930524 -9.927634 -9.927597 -9.925412 -9.922235 -9.920431 -9.915443 -9.896090 -1.041399 -1.032061 -1.021109 -0.958327 -0.941069 -0.859632 -0.806702 -0.792790 -0.745465 -0.722982 -0.702759 -0.686813 -0.673192 -0.637529 -0.616782 -0.599361 -0.582817 -0.564935 -0.562933 -0.541520 -0.527381 -0.489768 -0.478781 -0.474089 -0.471989 -0.461198 -0.453972 -0.449922 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15.953884 15.953554 15.953069 15.952386 15.953839 15.956311 15.955622 15.953508 15.955037 15.954712 15.954778 15.955310 15.953307 15.956839 2.309318 2.372419 2.511425 2.816612 2.856027 2.207729 1.557118 1.546202 1.577537 1.669057 1.698946 1.684617 1.756679 1.754070 1.583968 1.806102 1.640286 1.806253 1.599272 1.728745 1.792179 1.715364 1.571049 1.406009 1.235158 1.620612 1.467449 1.624004 1.349794 2.024376 1.686959 1.300340 1.506607 1.455540 1.643371 1.431415 1.753557 1.105951 1.643340 1.740814 1.732210 1.485334 2.167313 1.723661 2.238539 1.691999 1.378835 1.449335 1.650764 1.719890 1.367326 2.399260 1.632081 1.936400 2.152842 1.501849 1.601198 1.841959 1.722953 2.186310 1.557043 1.627536 1.796814 2.061459 2.111757 1.562999 2.422359 2.124075 2.310423 1.685687 1.440337 1.531133 1.522285 1.924820 1.389219 1.825731 1.463287 1.626480 1.377917 1.536614 1.477078 1.590482 1.580364 1.878161 1.664462 1.221197 1.381501 1.982623 1.452829 1.415396 1.591185 1.715085 1.021059 1.268876 1.611898 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5.204465 5.406890 5.454197 5.457837 57.408222 57.408005 57.401055 57.394971 57.406285 57.411911 57.405773 57.406774 57.403049 57.400913 57.398159 57.390918 57.391494 57.398764 57.398914 57.383202 57.385141 80.067138 105.854303 105.844405 105.841606 105.839087 105.841408 1.080172951276D+03 PT6290.800S Sun May 7 13:28:33 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 33 34 35 36 O O O O O N C C 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 -0.217410 -0.216866 -0.205621 -0.398546 -0.200063 -0.009315 0.636137 -0.388822 -0.026846 0.214917 -0.478312 0.374042 0.030921 -0.469150 -0.367540 0.200553 -0.710051 -0.486997 0.142055 -0.393727 -0.328541 0.151602 -0.262746 0.255508 0.262227 0.242542 0.257037 0.235082 0.224144 0.250470 0.286355 0.276253 0.258875 0.240208 0.239903 0.381720 0.00000 -14.01061 -10.04123 -10.02856 -10.00226 -9.98520 -9.98287 -9.97213 -9.94671 -9.94009 -9.93481 -9.93052 -9.92763 -9.92760 -9.92541 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13242 0.85919 0.95688 0.91138 1.04591 1.12303 1.23825 0.23647 0.30563 0.46007 1.13241 0.85925 0.95413 0.90939 0.94263 1.13375 1.32989 0.16306 0.37060 0.46999 1.13242 0.85925 0.95502 0.90893 1.02145 1.06852 1.31464 0.25367 0.28026 0.46113 1.13239 0.85934 0.95719 0.88457 1.21579 1.18399 1.04027 0.46181 0.40892 0.26336 1.13254 0.85915 0.97655 0.85505 1.06538 1.05987 1.24990 0.38791 0.20684 0.44213 1.15980 0.83022 0.88733 0.77711 0.90154 1.12024 0.89079 -0.09272 0.29174 0.29102 1.17440 0.81396 0.75356 0.40385 0.88211 0.91005 0.78603 -0.19547 -0.28579 0.20718 1.17426 0.81401 0.72098 0.67428 0.88291 0.89971 0.86731 0.10933 0.14188 0.06464 1.17433 0.81390 0.76259 0.39601 0.91223 0.86880 0.82610 -0.08418 0.06829 0.22966 1.17437 0.81387 0.77174 0.31763 0.75292 0.96030 0.84803 -0.05166 -0.02028 0.20028 1.17432 0.81394 0.74626 0.59520 0.90609 0.95351 0.77084 0.10261 0.21191 0.22574 1.17429 0.81390 0.74851 0.48119 0.88409 0.92343 0.82023 -0.10270 -0.32282 0.21607 1.17453 0.81374 0.78864 0.37671 0.94811 0.73191 0.81988 -0.09728 0.17344 0.20966 1.17439 0.81406 0.75118 0.56743 0.92034 0.91513 0.77225 0.16232 0.11626 0.24790 1.17433 0.81411 0.74653 0.55889 0.90657 0.93805 0.78974 0.03118 0.15929 0.24190 1.17437 0.81390 0.77007 0.32740 0.88007 0.83533 0.85093 -0.07263 0.00036 0.20684 1.17425 0.81434 0.72587 0.70133 0.92854 0.93113 0.84600 0.21934 0.21990 0.13379 1.17429 0.81404 0.74353 0.57803 0.89574 0.95136 0.79384 0.09180 0.19456 0.23166 1.17440 0.81392 0.77439 0.32259 0.75620 0.95732 0.84406 -0.02178 0.01368 0.20056 1.17437 0.81403 0.75121 0.57197 0.92698 0.92386 0.75953 0.10557 0.12605 0.22448 1.17432 0.81413 0.74620 0.54473 0.90868 0.93227 0.79557 0.01868 0.14346 0.24366 1.17472 0.81384 0.81008 0.26136 0.72000 0.88443 0.80593 0.16121 0.08499 0.10421 1.17463 0.81398 0.77812 0.62204 0.81496 0.65642 1.01939 0.05984 0.05612 0.20835 0.51336 0.23786 0.50861 0.20154 0.51523 0.24578 0.51139 0.23448 0.50964 0.26074 0.50867 0.24540 0.51038 0.26533 0.50718 0.20737 0.51012 0.21242 0.51024 0.23278 0.51402 0.24532 0.51409 0.24338 0.47292 0.15054 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 O O O O O N C C 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 -0.269238 -0.265105 -0.255290 -0.407630 -0.235315 -0.057060 0.550131 -0.349311 0.032278 0.232808 -0.500415 0.363826 0.060650 -0.441261 -0.360597 0.213363 -0.694481 -0.468848 0.164653 -0.378044 -0.321701 0.179234 -0.203858 0.248770 0.289849 0.238987 0.254127 0.229627 0.245934 0.224290 0.285444 0.277465 0.256987 0.240660 0.242528 0.376542 0.00000 3.72841918e-01 -8.50004220e-01 -1.75861503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9477 -2.1605 -0.4470 2.4012 -99.1345 -133.0036 -129.6824 5.9502 -0.1060 -1.9962 21.4723 -12.3967 -9.0756 5.9502 -0.1060 -1.9962 133.1520 -26.6205 -32.6417 19.6401 -57.0994 -39.5976 -16.1807 8.6077 -6.0821 19.6529 -12000.7773 -1192.0085 -443.0005 -284.7998 152.6479 259.2317 4.9389 207.0408 -47.2608 -2726.0618 -2219.9934 -291.2455 -136.2699 81.1313 -75.4345 0 -1085.1169515 4.689E-9 2.462E-5 15.9641356,-9.2166739,-6.7474617,4.4237915,-0.078828,-1.4840897 C01 [X(C17H13N1O5)] 0.3728419 -0.8500042 -0.1758615 @ -0.000003745 -0.000020875 -0.000007021 0.000010992 -0.000030929 0.000038787 0.000022497 0.000019185 0.000046919 0.000035529 0.000052532 0.000060056 0.000021121 0.000078165 0.000013392 0.000005100 -0.000004979 -0.000004590 0.000024956 0.000024481 -0.000004077 -0.000044904 0.000020453 -0.000008150 0.000005722 -0.000030479 0.000000280 -0.000000697 0.000028032 -0.000002781 -0.000013262 -0.000002911 -0.000000859 -0.000025620 0.000032717 0.000008702 -0.000002793 0.000026141 0.000008672 0.000000680 -0.000010000 -0.000007828 0.000000178 0.000001397 0.000001391 -0.000031244 0.000026938 -0.000017687 -0.000001310 -0.000003569 0.000008160 0.000050858 -0.000026582 -0.000009463 -0.000041357 0.000000990 -0.000015862 -0.000000900 -0.000007440 0.000005164 0.000022773 -0.000014193 -0.000000200 -0.000039819 -0.000141298 -0.000065723 0.000022949 -0.000009572 -0.000015756 0.000006982 -0.000001789 -0.000001847 0.000004715 -0.000001737 0.000000708 0.000001353 0.000000586 -0.000004670 -0.000003480 0.000001615 -0.000006868 0.000001980 -0.000005237 -0.000005509 0.000002455 -0.000008125 0.000001089 0.000004069 -0.000006434 -0.000003073 -0.000011318 0.000008441 -0.000002246 -0.000003295 -0.000002472 0.000003864 -0.000002331 -0.000001084 0.000005667 -0.000014526 0.000010803 -0.000010073 -0.000007930 0.000003657 -0.000015610 0.000003623 -0.000006427 0.000007045 298.1855999999998 AuxInfo=1/0/N:17,14,20,15,21,11,18,23,8,7,12,9,10,19,16,13,22,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36OOOOO1N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s1s9;s7s9;;s1s6s12;s7;s10s14;s2;s8;s12s16;s3s16;s12;s19s20;s4s5s8;s2s3;s8;s11;s14;s15;s17;s17;s17;s18;s20;s21;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000039952 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:17,14,20,15,21,11,18,23,8,7,12,9,10,19,16,13,22,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36OOOOO1N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s1s9;s7s9;;s1s6s12;s7;s10s14;s2;s8;s12s16;s3s16;s12;s19s20;s4s5s8;s2s3;s8;s11;s14;s15;s17;s17;s17;s18;s20;s21;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21115.inp" -scrdir="/scratch/" chk=000039952-Freq.chk nprocshared=8 mem=31GB #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 000039952 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 16 16 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 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 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| 0.000149 0.000027 0.138632 0.028225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.3307538316 256 604 256 81 81 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 36 36 36 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 0 298.1855999999998 AuxInfo=1/0/N:17,14,20,15,21,11,18,23,8,7,12,9,10,19,16,13,22,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36OOOOO1N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s1s9;s7s9;;s1s6s12;s7;s10s14;s2;s8;s12s16;s3s16;s12;s19s20;s4s5s8;s2s3;s8;s11;s14;s15;s17;s17;s17;s18;s20;s21;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.238661 0.000000 6.410548 2.403217 0.000000 6.975555 11.996925 12.686964 0.000000 6.764584 11.564359 11.868394 2.320914 0.000000 2.325538 6.247556 6.580379 6.345547 5.423037 0.000000 4.176557 9.371135 10.195011 3.289148 3.236725 3.792024 0.000000 5.713621 10.895924 11.641634 2.420557 2.485167 5.125190 1.538021 0.000000 2.293650 7.157528 7.801983 5.199032 4.570363 1.417820 2.418935 3.840509 0.000000 1.411154 6.647953 7.719602 5.673716 5.561729 2.317369 2.785296 4.322169 1.425362 0.000000 3.625661 8.563170 9.125943 4.038474 3.253352 2.567909 1.416885 2.565234 1.408216 2.456083 0.000000 2.475390 3.761746 4.186349 8.617473 7.898835 2.518147 6.008954 7.465783 3.626211 3.615746 4.982250 0.000000 1.445933 5.013603 5.642708 7.237898 6.595952 1.330049 4.553729 6.020441 2.189319 2.244751 3.573620 1.456656 0.000000 3.745409 8.959292 10.102145 4.029844 4.550945 4.194829 1.426470 2.554470 2.799342 2.382816 2.469649 5.977241 4.558852 0.000000 2.531491 7.642423 8.941503 5.227202 5.606575 3.654797 2.488803 3.876844 2.485543 1.397426 2.903007 4.936032 3.621492 1.415598 0.000000 4.227720 1.416873 2.322853 10.843264 10.270479 4.916171 8.231543 9.733491 5.929711 5.600635 7.320576 2.401494 3.746986 7.969448 6.734585 0.000000 6.419408 11.468875 12.083162 3.646763 2.966125 5.602499 2.559154 1.550553 4.466458 5.098150 3.191469 7.978716 6.582523 3.585006 4.792395 10.272109 0.000000 2.837542 2.516841 3.644053 9.551158 9.071786 3.775890 6.885504 8.400845 4.641172 4.218382 6.046372 1.431190 2.505324 6.581284 5.344459 1.391209 8.981703 0.000000 5.093211 2.323323 1.411408 11.300242 10.477185 5.170000 8.792860 10.232997 6.394425 6.361845 7.714622 2.789040 4.245115 8.740288 7.621092 1.413504 10.682535 2.456784 0.000000 3.775755 4.188557 3.752167 9.192035 8.170231 2.988675 6.764441 8.112729 4.351297 4.717582 5.550989 1.423121 2.477285 6.979991 6.098728 2.786726 8.506329 2.483936 2.398801 0.000000 4.949736 3.650769 2.520945 10.569388 9.531044 4.403646 8.173332 9.528030 5.756815 6.027967 6.966182 2.474460 3.788598 8.338897 7.382904 2.458297 9.902065 2.895618 1.399176 1.415317 0.000000 6.394965 11.427418 11.983971 1.401847 1.250642 5.470624 2.505053 1.527319 4.366482 5.080329 3.042179 7.886801 6.496896 3.638952 4.840497 10.206426 2.520583 8.928290 10.579743 8.369957 9.765991 0.000000 6.505070 1.486192 1.491318 13.109239 12.518686 7.172625 10.545093 12.047226 8.237397 7.895083 9.621798 4.659309 6.050195 10.249977 8.977531 2.314175 12.567118 3.677605 2.313006 4.656069 3.685708 12.494332 0.000000 6.175412 11.411790 12.334493 2.410602 3.296564 5.938525 2.157005 1.103304 4.574671 4.765013 3.450084 8.149137 6.692719 2.590957 4.005705 10.326014 2.185888 8.960430 10.936394 8.917042 10.327032 2.130953 12.634191 0.000000 4.474449 9.122089 9.422264 4.064627 2.664619 2.894927 2.195743 2.794414 2.181223 3.453401 1.094228 5.412790 4.118911 3.469002 3.997155 7.808196 3.133845 6.623136 8.019772 5.718302 7.109374 2.880012 10.066475 3.842216 0.000000 4.673676 9.808679 11.076710 4.010068 4.967684 5.289517 2.178480 2.728474 3.894908 3.381432 3.451651 6.996958 5.602796 1.095799 2.168423 8.894483 3.767588 7.503404 9.734504 8.046116 9.390593 3.877787 11.145098 2.301643 4.363171 0.000000 2.869671 7.559393 9.113089 5.985696 6.606441 4.501774 3.484039 4.751985 3.481611 2.186737 3.995788 5.343300 4.195972 2.197893 1.092783 6.827160 5.670757 5.469151 7.867376 6.629791 7.817514 5.755917 8.968690 4.687887 5.089919 2.521338 0.000000 6.245129 11.242440 11.978276 4.498166 4.018887 5.698340 2.776492 2.187764 4.544532 4.967807 3.485526 7.910959 6.535275 3.463760 4.563194 10.108224 1.103485 8.810978 10.597688 8.533602 9.907962 3.479166 12.382881 2.550675 3.654342 3.574444 5.335891 0.000000 6.337832 11.187172 11.594511 4.094043 2.738751 5.156151 2.849412 2.196654 4.228195 5.121361 2.960483 7.586089 6.259202 4.084130 5.116012 9.926895 1.102899 8.701784 10.202468 7.948040 9.319373 2.759930 12.192485 3.102693 2.578390 4.507511 6.091429 1.792030 0.000000 7.501023 12.570098 13.164362 3.733294 3.189507 6.660060 3.519736 2.202714 5.534550 6.160238 4.216232 9.064802 7.668587 4.476715 5.767023 11.369471 1.104808 10.079457 11.762666 9.558904 10.952711 2.794784 13.665090 2.513595 4.050975 4.468836 6.592975 1.793337 1.786538 0.000000 2.487340 2.840293 4.500966 9.370033 9.130781 4.080337 6.663892 8.200827 4.635619 3.889943 6.029819 2.203762 2.750920 6.143362 4.806847 2.178834 8.854960 1.091622 3.454513 3.476378 3.987236 8.837804 4.228184 8.639971 6.756994 6.970816 4.740896 8.613069 8.707331 9.947639 0.000000 4.095783 5.282037 4.681498 8.667348 7.437641 2.641778 6.391907 7.624004 4.059103 4.747308 5.071838 2.167689 2.660050 6.826191 6.142881 3.879874 7.938520 3.459886 3.401359 1.093703 2.182427 7.768858 5.697799 8.511580 5.049194 7.917793 6.827508 8.059852 7.283543 8.951021 4.361891 0.000000 5.926849 4.500459 2.833940 11.137463 9.933002 5.078034 8.868738 10.148098 6.480581 6.913085 7.586962 3.471192 4.671638 9.162052 8.292723 3.452056 10.449858 3.987905 2.177886 2.195522 1.092348 10.289633 4.227413 11.007937 7.589315 10.234113 8.794450 10.511566 9.779400 11.467880 5.079526 2.541483 0.000000 7.086320 2.122480 2.122420 13.527255 13.030792 7.797169 11.125138 12.629793 8.841959 8.471772 10.222049 5.311442 6.675091 10.802743 9.520759 3.022815 13.248806 4.318125 3.019893 5.307256 4.323908 12.999551 1.103922 13.190708 10.673063 11.677995 9.475165 13.114471 12.895845 14.340144 4.796695 6.327318 4.792102 0.000000 7.149272 2.121203 2.121844 13.897815 13.268039 7.864109 11.198349 12.698816 8.911146 8.538600 10.293981 5.371076 6.739174 10.874630 9.588649 3.062444 13.130950 4.368106 3.059113 5.366437 4.373194 13.232121 1.102674 13.280199 10.747391 11.751360 9.540422 12.873465 12.753900 14.232867 4.841635 6.389797 4.836067 1.840999 0.000000 7.544754 12.409203 12.975881 0.996448 2.395604 6.745198 4.080930 3.287895 5.731653 6.314385 4.603038 9.004865 7.684595 4.891445 5.998419 11.230695 4.393892 9.987350 11.605821 9.474173 10.818768 1.969202 13.459726 3.393173 4.467103 4.945398 6.775243 5.332099 4.681239 4.405348 9.875286 8.895055 11.321844 13.830476 14.291930 0.000000 C17H13NO5 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 0 298.1855999999998 AuxInfo=1/0/N:17,14,20,15,21,11,18,23,8,7,12,9,10,19,16,13,22,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36OOOOO1N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s1s9;s7s9;;s1s6s12;s7;s10s14;s2;s8;s12s16;s3s16;s12;s19s20;s4s5s8;s2s3;s8;s11;s14;s15;s17;s17;s17;s18;s20;s21;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8854505 0.0867755 0.0824044 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= 13530 NPrTT= 70647 LenC2= 10565 LenP2D= 33773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.33D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1084.76570094342 -1084.71001880097 0.055682142445 -1084.99488020790 -0.284861406924 -1084.82251547801 0.172364729890 -1085.08643983325 -0.263924355238 -1085.11436639657 -0.027926563324 -1085.11664749794 -0.002281101370 -1085.11692075165 -0.000273253705 -1085.11697797933 -0.000057227686 -1085.11698158203 -0.000003602700 -1085.11695065432 0.000030927716 -1085.11695057323 0.000000081091 -1085.11695096145 -0.000000388225 -1085.11695102499 -0.000000063543 -1085.11695105015 -0.000000025153 -1085.11695105124 -0.000000001090 -1085.11695105129 -0.000000000054 -1085.11695105129 -0.000000000001 -1085.11695105 18 1.080172899478e+03 -5.976994990478e+03 2.090374386117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796258. IVT= 219234 IEndB= 219234 NGot= 4160749568 MDV= 3619440479 LenX= 3619440479 LenY= 3619374502 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587986. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 1.13D+03 2.62D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 3.12D+02 2.64D+00. 108 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.62D+00 1.25D-01. 108 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.25D-03 4.33D-03. 92 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 5.67D-07 4.98D-05. 20 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 4.39D-11 6.64D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 5.14D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.342 15.389 193.115 6.219 -8.339 109.920 704.877 35.201 452.098 12.286 -36.225 170.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2149.200S Sun May 7 13:33:20 2017 -18.83618 -18.82506 -18.82157 -18.81575 -18.77161 -14.01061 -10.04123 -10.02856 -10.00226 -9.98521 -9.98287 -9.97213 -9.94671 -9.94009 -9.93481 -9.93053 -9.92764 -9.92760 -9.92541 -9.92224 -9.92043 -9.91545 -9.89609 -1.04140 -1.03206 -1.02111 -0.95833 -0.94107 -0.85963 -0.80670 -0.79279 -0.74547 -0.72298 -0.70276 -0.68681 -0.67319 -0.63753 -0.61678 -0.59936 -0.58282 -0.56494 -0.56293 -0.54152 -0.52738 -0.48977 -0.47878 -0.47409 -0.47199 -0.46120 -0.45397 -0.44992 -0.42242 -0.41927 -0.41428 -0.41287 -0.40605 -0.39743 -0.39324 -0.38214 -0.37716 -0.37125 -0.35699 -0.35679 -0.35330 -0.34149 -0.33065 -0.32791 -0.32731 -0.32234 -0.32150 -0.31433 -0.31128 -0.30609 -0.28486 -0.28044 -0.24396 -0.24132 -0.23765 -0.22321 -0.21997 -0.19120 -0.08996 -0.06112 -0.04803 -0.04106 -0.02688 0.01403 0.01601 0.03465 0.04006 0.05466 0.06819 0.08514 0.09366 0.09454 0.09505 0.10492 0.11453 0.11655 0.12151 0.13198 0.13849 0.14324 0.15014 0.15843 0.16370 0.16632 0.16919 0.17078 0.17412 0.17800 0.18330 0.19965 0.21499 0.21757 0.22280 0.22697 0.23052 0.23538 0.24015 0.24811 0.25023 0.25218 0.25634 0.27360 0.27681 0.27972 0.29539 0.29901 0.30512 0.31333 0.31474 0.32110 0.32731 0.33044 0.33337 0.34552 0.34830 0.35387 0.35704 0.35960 0.36627 0.37493 0.38232 0.38437 0.38753 0.39540 0.40126 0.40246 0.40641 0.41158 0.41914 0.42098 0.43005 0.43440 0.43682 0.45693 0.46090 0.47121 0.47751 0.49024 0.49431 0.49726 0.51489 0.52518 0.52937 0.55011 0.55946 0.57541 0.58646 0.60328 0.60878 0.61929 0.62255 0.63229 0.64123 0.65890 0.65960 0.66663 0.69088 0.70700 0.71639 0.73546 0.75099 0.76893 0.77349 0.78146 0.80179 0.80402 0.80766 0.81137 0.81525 0.82278 0.83989 0.86909 0.89412 0.89719 0.92147 0.93308 0.94030 0.95040 0.96728 0.97152 0.98075 0.99613 1.01071 1.03200 1.03515 1.05534 1.06346 1.06655 1.09075 1.10621 1.12096 1.13213 1.13959 1.15247 1.17874 1.18297 1.19831 1.21751 1.23885 1.31346 1.34641 1.37133 1.42554 1.45318 1.50249 1.61336 1.70146 1.73440 1.74524 1.79304 22.25566 22.36675 22.43501 22.44247 22.48025 22.53498 22.54732 22.56804 22.58086 22.58968 22.63440 22.66493 22.66903 22.69888 22.70867 22.76469 22.77829 31.55462 41.44864 41.51762 41.52979 41.53124 41.53618 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 O O O O O N C C 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 -0.269258 -0.265140 -0.255326 -0.407651 -0.235324 -0.057065 0.550070 -0.349261 0.032255 0.232828 -0.500352 0.363840 0.060665 -0.441274 -0.360600 0.213330 -0.694498 -0.468843 0.164677 -0.378052 -0.321695 0.179256 -0.203765 0.248756 0.289855 0.238991 0.254125 0.229628 0.245935 0.224290 0.285451 0.277469 0.256994 0.240644 0.242504 0.376542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N C C C C C C C C C C C C C C C C C -0.269258 -0.265140 -0.255326 -0.031110 -0.235324 -0.057065 0.550070 -0.100505 0.032255 0.232828 -0.210497 0.363840 0.060665 -0.202283 -0.106475 0.213330 0.005356 -0.183392 0.164677 -0.100583 -0.064701 0.179256 0.279383 0.00000 -3.88255822e-01 8.48917549e-01 -1.45138284e-01 4.12341577e+02 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