Gaussian 09 GINC-KIMIK2031 CBGUSER 000129710 EM64L-G09RevD.01 5-Jul-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 341.66719999999975 0 1 AuxInfo=1/0/N:24,25,18,22,23,17,10,15,19,20,11,9,13,12,16,21,14,1,6,7,8,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:41ClOO1NNN2N2N2C3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s5s9;s4;s6s9;s11;s3s5s13;s4s6;s7s8s12;s11;s5;;s1s13;s2s7s19;s17;s20s22;s19;s19;s10;s10;s15;s17;s19;s18;s18;s18;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13934.inp" -scrdir="/scratch/" chk=000129710.chk nprocshared=4 mem=7GB #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 000129710 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 35 16 16 14 14 14 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 15 17 17 18 18 18 19 19 19 19 20 22 22 23 24 24 24 25 25 25 20 8 21 14 9 11 15 10 14 18 12 15 16 21 16 10 12 26 27 13 17 16 14 20 28 22 29 31 32 33 21 24 25 30 23 23 34 35 36 37 38 39 40 41 1.7412 1.4006 1.3588 1.2329 1.3787 1.4169 1.3781 1.4522 1.3953 1.4576 1.3662 1.3144 1.3642 1.309 1.336 1.4762 1.3769 1.0909 1.0972 1.4105 1.4063 1.4461 1.4948 1.4076 1.0818 1.3949 1.0869 1.0927 1.0941 1.0938 1.4689 1.5503 1.5503 1.0989 1.3944 1.3891 1.0862 1.0873 1.0955 1.0949 1.0957 1.0957 1.0949 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 9 9 11 10 10 14 12 16 2 4 4 10 5 5 5 9 9 26 4 4 13 6 6 9 11 11 14 3 3 5 4 4 6 7 7 8 11 11 22 5 5 5 31 31 32 21 21 21 24 24 25 1 1 13 2 2 7 17 17 23 20 20 22 19 19 19 36 36 37 19 19 19 39 39 40 2 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 21 11 15 15 14 18 18 15 21 16 10 12 12 9 26 27 26 27 27 13 17 17 9 16 16 14 20 20 5 13 13 6 28 28 8 12 12 22 29 29 31 32 33 32 33 33 24 25 30 25 30 30 13 23 23 7 19 19 23 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 106.075 126.3564 105.8777 127.6654 123.0583 116.6712 120.2505 104.8178 101.3408 102.589 122.7462 105.4827 131.6792 107.9892 109.6607 108.3641 114.3319 110.0189 106.34 122.5599 117.9108 119.5189 111.1815 120.0445 128.749 125.7199 118.7997 114.8936 123.4176 116.8267 119.7515 112.5466 123.0476 124.3684 115.8209 120.3094 123.8697 120.6604 121.8643 117.4235 111.7357 108.8164 108.679 108.9472 108.9834 109.6594 113.4348 113.4442 108.0832 108.9541 106.2045 106.2116 124.0312 114.698 121.0716 114.1742 116.4839 129.3418 120.0224 119.9346 120.0373 119.886 121.2828 118.8307 110.5293 110.8601 110.9674 108.1992 107.7808 108.3942 110.9675 110.8529 110.5224 108.3956 107.7979 108.1954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 21 8 8 11 11 15 15 9 9 15 15 9 9 11 11 14 14 14 18 18 18 10 10 18 18 10 10 10 14 14 14 15 15 12 12 21 21 16 16 2 2 4 4 4 12 12 12 4 4 10 10 4 4 17 17 4 4 13 13 6 6 9 9 11 11 20 20 11 11 14 14 11 11 29 29 24 24 25 25 30 30 21 21 21 25 25 25 30 30 30 21 21 21 24 24 24 30 30 30 1 1 13 13 17 17 34 34 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 8 21 21 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 14 14 14 14 18 18 18 18 18 18 12 12 15 15 16 16 21 21 16 16 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 14 14 14 14 20 20 20 20 22 22 22 22 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 23 23 16 7 19 10 12 10 12 13 17 13 17 6 28 6 28 9 26 27 9 26 27 3 13 3 13 31 32 33 31 32 33 9 16 4 28 8 12 2 19 7 12 5 26 27 5 26 27 6 16 6 16 14 20 14 20 22 29 22 29 7 8 7 8 3 5 3 5 1 23 1 23 23 34 23 34 2 7 2 7 2 7 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 35 22 35 20 35 20 35 0.0357 -0.0262 179.9936 -2.5541 -179.4401 174.0158 -2.8703 -29.2267 149.5886 154.9424 -26.2423 3.1213 -179.0178 179.6315 -2.5076 -68.5153 166.313 50.6303 113.1116 -12.0601 -127.7428 -175.5288 5.2377 2.7882 -176.4453 -177.5325 -57.1926 62.1731 4.046 124.3859 -116.2484 0.0058 -178.3299 -1.9461 -179.7738 0.022 179.9397 0.0041 179.9812 -0.0371 -179.9514 65.7914 -171.8608 -52.2984 -118.2279 4.1199 123.6823 1.8551 -179.9924 -174.6378 3.5148 -12.5584 176.6995 168.6446 -2.0974 -176.7627 0.552 2.0899 179.4046 178.0123 -2.077 0.0023 179.913 -135.9331 43.35 35.1258 -145.5912 -174.0069 0.588 14.2721 -171.133 -0.5191 178.6192 -177.9499 1.1885 -117.5119 62.5114 117.4698 -62.5069 -0.0282 179.9951 56.2395 176.2125 -63.2792 -176.3626 -56.3896 64.1187 -62.3329 57.6401 178.1484 63.3448 -176.1499 -56.1909 -64.0478 56.4574 176.4165 -178.0729 -57.5676 62.3914 176.0519 -3.6676 0.9811 -178.7385 -1.0183 178.7081 179.8443 -0.4293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 246 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14532 LenP2D= 45477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.96D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00231 0.00235 0.00670 0.01151 0.01297 0.01428 0.01525 0.01611 0.01693 0.01706 0.01847 0.01875 0.01932 0.02049 0.02076 0.02088 0.02150 0.02182 0.02203 0.02223 0.02280 0.02460 0.02616 0.02893 0.03577 0.03992 0.04289 0.04631 0.05115 0.05429 0.05438 0.05594 0.05597 0.06082 0.06505 0.07508 0.07591 0.07773 0.09724 0.10657 0.15387 0.15837 0.15976 0.15986 0.15990 0.15996 0.16000 0.16000 0.16000 0.16000 0.16002 0.16069 0.16225 0.16746 0.17939 0.18983 0.19779 0.22004 0.22590 0.23738 0.23767 0.24096 0.24465 0.24696 0.24915 0.24930 0.24976 0.25000 0.25006 0.25220 0.27616 0.27685 0.28591 0.29614 0.30787 0.33153 0.33807 0.34071 0.34115 0.34164 0.34176 0.34184 0.34252 0.34276 0.34334 0.34346 0.34564 0.34686 0.34871 0.35141 0.35200 0.35272 0.35788 0.35922 0.36283 0.37451 0.39169 0.40327 0.41090 0.41850 0.42792 0.43639 0.44255 0.45151 0.45588 0.46372 0.46779 0.48133 0.48564 0.49454 0.51004 0.53340 0.57240 0.60883 0.67247 0.88440 RFO step: Lambda=-1.58554974D-07. 1 2 0.00086172 0.00000042 0.00000037 0.00000013 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 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.43240 2.80007 2.64968 2.39719 2.66144 2.71014 2.65538 2.80853 2.62164 2.78660 2.67027 2.52753 2.67981 2.51118 2.57044 2.83565 2.65345 2.07796 2.09125 2.70181 2.67478 2.74850 2.88416 2.68243 2.05371 2.65873 2.06744 2.07993 2.08974 2.08807 2.83997 2.93389 2.93365 2.09000 2.65924 2.66818 2.06788 2.06572 2.08650 2.08699 2.08701 2.08645 2.08713 2.08653 1.86465 2.17991 1.86828 2.23172 2.11236 2.05734 2.08995 1.84083 1.82173 1.78038 2.08338 1.83688 2.36141 1.91350 1.89966 1.91303 1.89940 1.93946 1.89826 2.10219 2.06039 2.12034 1.92905 2.14109 2.21303 2.14517 2.03269 2.09460 2.14661 2.08824 2.04833 1.94973 2.14272 2.18972 2.00128 2.12691 2.15499 2.09278 2.08729 2.10257 1.88757 1.92961 1.92352 1.91154 1.91132 1.90023 1.92534 1.92490 1.86429 1.94519 1.90053 1.90148 2.10227 2.03738 2.14319 1.95673 2.06477 2.26168 2.09622 2.09598 2.09044 2.07923 2.09195 2.11198 1.94562 1.91482 1.92863 1.88921 1.89107 1.89323 1.92838 1.91514 1.94533 1.89414 1.89040 1.88923 -0.00016 -0.00022 3.13898 0.12840 -3.06362 -3.09429 -0.00312 -0.69800 2.41896 2.54185 -0.62437 0.00449 3.10014 3.06182 -0.12571 -1.13001 3.07738 1.00325 1.77954 -0.29625 -2.37038 2.97446 -0.16399 0.06919 -3.06925 -3.00895 -0.91623 1.18537 -0.09632 1.99640 -2.18518 0.00174 3.13723 -0.00381 -3.09797 -0.00061 3.13730 0.00048 -3.13837 0.00047 -3.13737 1.13681 -3.07043 -0.98062 -1.93560 0.14035 2.23016 0.00092 -3.13426 3.08003 -0.05515 -0.23712 3.06161 2.92996 -0.05450 -3.10563 0.00038 0.01106 3.11707 -3.06819 0.06939 0.06627 -3.07934 -2.12601 1.01255 0.85308 -2.29154 -3.05956 0.05269 0.23435 -2.93659 0.03753 -3.13937 -3.06816 0.03812 -2.04949 1.08922 2.07741 -1.06707 0.01351 -3.13097 1.02333 3.11578 -1.08069 -3.11538 -1.02293 1.06378 -1.01730 1.07515 -3.12133 1.07116 -3.12415 -1.03165 -1.07357 1.01431 3.10681 3.11210 -1.08320 1.00929 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-0.00006 0.00005 0.00016 0.00026 0.00020 0.00053 0.00063 0.00057 0.00015 -0.00002 -0.00023 -0.00040 -0.00232 -0.00252 -0.00245 -0.00194 -0.00215 -0.00207 0.00036 0.00035 -0.00012 -0.00022 -0.00025 0.00003 -0.00008 0.00018 0.00044 0.00015 -0.00019 -0.00020 -0.00025 -0.00046 -0.00048 -0.00052 -0.00045 -0.00044 -0.00021 -0.00019 0.00007 -0.00003 0.00011 0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00080 -0.00050 -0.00082 -0.00052 -0.00024 -0.00007 -0.00014 0.00002 0.00008 -0.00007 -0.00001 -0.00016 0.00003 -0.00012 0.00007 -0.00008 0.00125 0.00097 0.00125 0.00098 0.00119 0.00091 -0.00011 -0.00013 -0.00012 -0.00009 -0.00011 -0.00010 -0.00012 -0.00015 -0.00014 -0.00006 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00004 0.00007 0.00006 -0.00004 -0.00006 0.00011 0.00009 -0.00009 -0.00006 0.00006 0.00009 0.00022 -0.00007 0.00007 0.00001 -0.00002 -0.00005 0.00002 -0.00004 -0.00003 -0.00010 0.00002 -0.00009 -0.00007 -0.00013 -0.00005 0.00011 -0.00004 -0.00003 0.00002 0.00003 0.00004 0.00000 -0.00011 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00006 -0.00001 -0.00005 0.00000 -0.00007 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00006 -0.00001 -0.00007 0.00010 0.00004 0.00000 0.00002 0.00007 0.00003 0.00005 0.00000 -0.00006 -0.00002 0.00002 0.00008 -0.00015 0.00000 0.00007 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00006 0.00009 0.00002 -0.00010 0.00008 0.00000 -0.00007 0.00006 -0.00004 0.00002 0.00002 0.00000 -0.00007 0.00007 0.00002 0.00011 -0.00007 -0.00019 0.00010 0.00003 -0.00008 0.00001 0.00002 0.00002 -0.00002 0.00004 -0.00009 0.00000 0.00009 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00112 0.00075 0.00044 0.00031 0.00022 0.00004 -0.00004 -0.00015 -0.00019 0.00017 0.00013 0.00015 0.00004 -0.00011 -0.00022 0.00007 0.00025 0.00011 0.00078 0.00096 0.00082 0.00003 0.00013 -0.00070 -0.00060 -0.00187 -0.00202 -0.00196 -0.00116 -0.00131 -0.00125 0.00017 0.00015 -0.00020 -0.00008 -0.00077 -0.00001 -0.00005 0.00031 0.00118 0.00040 -0.00035 -0.00042 -0.00044 -0.00024 -0.00031 -0.00033 -0.00008 -0.00006 -0.00018 -0.00016 0.00003 0.00000 0.00007 0.00004 -0.00005 -0.00006 -0.00009 -0.00010 -0.00140 -0.00056 -0.00142 -0.00058 0.00000 -0.00010 0.00002 -0.00008 0.00002 0.00004 0.00000 0.00002 0.00007 0.00008 0.00008 0.00009 0.00107 0.00069 0.00109 0.00071 0.00102 0.00064 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00001 -0.00014 -0.00012 -0.00012 -0.00005 -0.00004 -0.00004 -0.00008 -0.00006 -0.00006 -0.00004 -0.00004 -0.00006 -0.00006 0.00000 0.00000 -0.00001 -0.00001 3.43262 2.80000 2.64976 2.39720 2.66142 2.71009 2.65540 2.80849 2.62160 2.78650 2.67029 2.52744 2.67975 2.51106 2.57039 2.83576 2.65342 2.07793 2.09126 2.70184 2.67482 2.74851 2.88404 2.68240 2.05372 2.65870 2.06743 2.07991 2.08976 2.08806 2.84003 2.93388 2.93360 2.09000 2.65916 2.66822 2.06787 2.06571 2.08649 2.08699 2.08702 2.08644 2.08713 2.08653 1.86463 2.17997 1.86828 2.23165 2.11246 2.05738 2.08995 1.84084 1.82181 1.78041 2.08343 1.83688 2.36135 1.91348 1.89968 1.91311 1.89925 1.93946 1.89832 2.10216 2.06042 2.12034 1.92904 2.14107 2.21306 2.14515 2.03263 2.09469 2.14664 2.08814 2.04840 1.94973 2.14265 2.18979 2.00124 2.12693 2.15501 2.09278 2.08722 2.10263 1.88759 1.92972 1.92344 1.91135 1.91142 1.90025 1.92526 1.92491 1.86432 1.94521 1.90051 1.90153 2.10218 2.03738 2.14328 1.95669 2.06478 2.26172 2.09622 2.09601 2.09042 2.07919 2.09198 2.11198 1.94560 1.91484 1.92862 1.88920 1.89111 1.89322 1.92837 1.91518 1.94531 1.89414 1.89041 1.88922 -0.00128 0.00054 3.13942 0.12871 -3.06339 -3.09424 -0.00316 -0.69815 2.41878 2.54202 -0.62424 0.00464 3.10018 3.06171 -0.12593 -1.12994 3.07763 1.00336 1.78031 -0.29530 -2.36957 2.97449 -0.16385 0.06849 -3.06985 -3.01082 -0.91826 1.18341 -0.09748 1.99509 -2.18643 0.00191 3.13739 -0.00401 -3.09805 -0.00139 3.13729 0.00043 -3.13807 0.00165 -3.13698 1.13645 -3.07085 -0.98106 -1.93584 0.14003 2.22983 0.00084 -3.13432 3.07985 -0.05531 -0.23709 3.06161 2.93003 -0.05446 -3.10568 0.00032 0.01097 3.11698 -3.06959 0.06882 0.06485 -3.07992 -2.12601 1.01245 0.85311 -2.29162 -3.05954 0.05273 0.23434 -2.93657 0.03761 -3.13929 -3.06808 0.03821 -2.04842 1.08991 2.07850 -1.06636 0.01452 -3.13033 1.02333 3.11577 -1.08071 -3.11541 -1.02297 1.06373 -1.01727 1.07517 -3.12132 1.07102 -3.12427 -1.03177 -1.07362 1.01428 3.10677 3.11202 -1.08327 1.00923 3.10644 -0.02777 -0.00685 -3.14106 -0.03971 3.09441 3.13707 -0.01199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000018 0.005212 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.177462e-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 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 15 17 17 18 18 18 19 19 19 19 20 22 22 23 24 24 24 25 25 25 20 8 21 14 9 11 15 10 14 18 12 15 16 21 16 10 12 26 27 13 17 16 14 20 28 22 29 31 32 33 21 24 25 30 23 23 34 35 36 37 38 39 40 41 1.8163 1.4817 1.4022 1.2685 1.4084 1.4341 1.4052 1.4862 1.3873 1.4746 1.413 1.3375 1.4181 1.3289 1.3602 1.5006 1.4041 1.0996 1.1066 1.4297 1.4154 1.4544 1.5262 1.4195 1.0868 1.4069 1.094 1.1006 1.1058 1.105 1.5028 1.5525 1.5524 1.106 1.4072 1.4119 1.0943 1.0931 1.1041 1.1044 1.1044 1.1041 1.1045 1.1041 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 9 9 11 10 10 14 12 16 2 4 4 10 5 5 5 9 9 26 4 4 13 6 6 9 11 11 14 3 3 5 4 4 6 7 7 8 11 11 22 5 5 5 31 31 32 21 21 21 24 24 25 1 1 13 2 2 7 17 17 23 20 20 22 19 19 19 36 36 37 19 19 19 39 39 40 2 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 21 11 15 15 14 18 18 15 21 16 10 12 12 9 26 27 26 27 27 13 17 17 9 16 16 14 20 20 5 13 13 6 28 28 8 12 12 22 29 29 31 32 33 32 33 33 24 25 30 25 30 30 13 23 23 7 19 19 23 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 106.8366 124.8996 107.0448 127.8683 121.0293 117.8767 119.7451 105.4716 104.3777 102.0082 119.369 105.2453 135.2986 109.6355 108.8424 109.6087 108.8276 111.1228 108.7621 120.4464 118.0519 121.4862 110.5264 122.6753 126.7973 122.9091 116.4643 120.0119 122.9919 119.6473 117.3605 111.7113 122.7689 125.4618 114.665 121.8631 123.4716 119.9072 119.5928 120.4682 108.1499 110.5583 110.2094 109.523 109.5105 108.875 110.3141 110.2885 106.8162 111.4511 108.8921 108.9469 120.4511 116.7332 122.7957 112.1125 118.3023 129.585 120.1046 120.091 119.7736 119.1312 119.8601 121.0073 111.476 109.7111 110.5025 108.244 108.3506 108.4741 110.488 109.7297 111.4593 108.526 108.3121 108.2449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 21 8 8 11 11 15 15 9 9 15 15 9 9 11 11 14 14 14 18 18 18 10 10 18 18 10 10 10 14 14 14 15 15 12 12 21 21 16 16 2 2 4 4 4 12 12 12 4 4 10 10 4 4 17 17 4 4 13 13 6 6 9 9 11 11 20 20 11 11 14 14 11 11 29 29 24 24 25 25 30 30 21 21 21 25 25 25 30 30 30 21 21 21 24 24 24 30 30 30 1 1 13 13 17 17 34 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 8 21 21 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 14 14 14 14 18 18 18 18 18 18 12 12 15 15 16 16 21 21 16 16 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 14 14 14 14 20 20 20 20 22 22 22 22 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 23 16 7 19 10 12 10 12 13 17 13 17 6 28 6 28 9 26 27 9 26 27 3 13 3 13 31 32 33 31 32 33 9 16 4 28 8 12 2 19 7 12 5 26 27 5 26 27 6 16 6 16 14 20 14 20 22 29 22 29 7 8 7 8 3 5 3 5 1 23 1 23 23 34 23 34 2 7 2 7 2 7 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 35 22 35 20 35 20 -0.009 -0.0123 179.85 7.3567 -175.5323 -177.2895 -0.1786 -39.9926 138.5964 145.6374 -35.7736 0.2571 177.6249 175.4296 -7.2026 -64.7449 176.3211 57.4823 101.9599 -16.9741 -135.8129 170.4242 -9.3957 3.9646 -175.8554 -172.4003 -52.4963 67.9169 -5.5188 114.3852 -125.2015 0.0996 179.7502 -0.2182 -177.5008 -0.0352 179.7538 0.0274 -179.8154 0.027 -179.7582 65.1342 -175.9227 -56.1856 -110.9017 8.0414 127.7786 0.0529 -179.5798 176.4727 -3.1599 -13.586 175.4174 167.8742 -3.1223 -177.9397 0.0217 0.6338 178.5952 -175.7945 3.9756 3.7967 -176.4331 -121.8113 58.0149 48.878 -131.2958 -175.2996 3.019 13.4273 -168.2541 2.1504 -179.8728 -175.7929 2.1839 -117.4271 62.4075 119.0267 -61.1388 0.7739 -179.3915 58.6326 178.5211 -61.9191 -178.4984 -58.6099 60.9499 -58.2872 61.6014 -178.8388 61.3728 -179.0005 -59.1093 -61.5108 58.1159 178.0071 178.3103 -62.063 57.8282 177.988 -1.589 -0.3891 -179.9661 -2.2751 177.2969 179.7417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 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0.8862 85.6182 61.0543 -14.6184 -4.6721 24.1753 58.4997 36.6479 24.3274 16.9614 18.7386 -10058.8929 -2787.7091 -619.9259 -709.0199 -51.9152 -355.0377 32.3877 14.0468 14.5042 -2361.2165 -1984.4112 -584.7568 22.7378 -4.4750 -62.8675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 AuxInfo=1/0/N:24,25,18,22,23,17,10,15,19,20,11,9,13,12,16,21,14,1,6,7,8,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:41ClOO1NNN2N2N2C3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s5s9;s4;s6s9;s11;s3s5s13;s4s6;s7s8s12;s11;s5;;s1s13;s2s7s19;s17;s20s22;s19;s19;s10;s10;s15;s17;s19;s18;s18;s18;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.177239 0.000000 3.114998 8.106429 0.000000 5.296506 5.858638 4.017587 0.000000 4.164903 6.157572 2.334604 3.043153 0.000000 7.520365 4.387549 5.756491 2.270229 4.540941 0.000000 8.064952 2.265980 6.186074 4.394968 4.050521 3.810426 0.000000 9.425029 1.481732 7.383988 4.690774 5.592477 2.969106 2.339039 0.000000 5.693254 4.745900 4.159953 1.408373 2.441171 2.315113 3.046136 3.791376 0.000000 4.948578 5.297366 3.676345 2.511592 1.486211 3.801561 3.169069 4.699958 1.500559 0.000000 4.116810 7.208593 3.555165 1.434142 3.168480 3.655224 5.554080 6.098804 2.520218 2.972002 0.000000 7.063253 3.632252 5.261417 2.234985 3.592990 1.413045 2.510776 2.479480 1.404148 2.686737 3.625784 0.000000 2.815561 7.763049 2.419498 2.485753 2.490025 4.715115 5.852906 6.828206 3.075671 2.864127 1.429738 4.384110 0.000000 3.131111 7.274596 1.268539 3.000823 1.387310 4.883387 5.279431 6.521639 3.049123 2.501821 2.597045 4.283976 1.526230 0.000000 6.562624 5.627917 5.088850 1.405167 4.251131 1.337511 4.689858 4.259440 2.262338 3.682216 2.550554 2.189513 3.759612 4.233359 0.000000 8.123085 2.210060 6.181299 3.656148 4.275751 2.516190 1.418095 1.360217 2.556092 3.344251 4.999311 1.454445 5.599633 5.256376 3.583999 0.000000 4.616991 8.170239 4.717551 2.443245 4.554023 4.299325 6.679589 6.964049 3.674428 4.233836 1.415433 4.582269 2.482243 3.887445 3.052518 5.992423 0.000000 5.121704 5.986541 2.819141 4.228295 1.474605 5.250842 3.969597 5.691229 3.412045 2.536280 4.554975 4.195601 3.859124 2.475690 5.228661 4.477953 5.962302 0.000000 10.186965 2.494542 8.283223 6.957483 6.170538 6.171264 2.563117 3.739858 5.596003 5.459100 8.082725 5.002194 8.255319 7.507287 7.189750 3.656894 9.213579 5.657045 0.000000 1.816345 9.135281 3.024030 3.748912 3.645092 6.008709 7.177705 8.207714 4.430760 4.077963 2.422379 5.751595 1.419481 2.551772 4.939358 6.974473 2.803125 4.933573 9.526703 0.000000 9.364367 1.402152 7.400006 5.625061 5.309125 4.679054 1.328860 2.316267 4.323919 4.486370 6.842998 3.562668 7.176952 6.558600 5.737886 2.170882 7.927966 5.028134 1.502845 8.506105 0.000000 4.077883 9.487475 5.021196 3.737132 5.263427 5.698992 7.869775 8.326982 4.876042 5.140925 2.443107 5.912759 2.863704 4.374509 4.439983 7.299480 1.406940 6.685909 10.368770 2.430698 9.151135 0.000000 2.752978 9.922480 4.328250 4.253738 4.898756 6.437307 8.088082 8.882394 5.186084 5.076894 2.821251 6.410751 2.481740 3.857532 5.234133 7.728797 2.442508 6.255618 10.509232 1.407207 9.409202 1.411940 0.000000 9.985860 3.553269 7.886578 7.332668 5.978419 6.782109 3.183005 4.642226 5.974703 5.630727 8.360852 5.567979 8.303434 7.308832 7.693617 4.372769 9.620923 5.123206 1.552548 9.548841 2.507786 10.704897 10.673157 0.000000 10.169480 3.565233 8.691614 7.317431 6.439516 6.817621 3.173259 4.650950 5.935628 5.564047 8.301301 5.566284 8.428011 7.805109 7.715157 4.372009 9.357958 6.094701 1.552420 9.581414 2.507292 10.417910 10.514996 2.565790 0.000000 5.814665 4.642516 4.447317 3.408933 2.115085 4.189076 2.398983 4.332260 2.127398 1.099611 4.044733 2.857503 3.941922 3.391315 4.385550 3.000727 5.269935 2.567558 4.461779 5.111962 3.644418 6.200163 6.131548 4.642773 4.501953 0.000000 4.529014 6.075964 4.028526 2.805409 2.130113 4.396225 3.971938 5.472968 2.161752 1.106641 2.857951 3.418377 2.704196 2.790424 4.082591 4.148247 3.908004 3.349948 6.155026 3.651475 5.252553 4.636593 4.525071 6.426957 6.011641 1.793485 0.000000 6.860651 6.545190 5.547671 2.192868 5.087885 2.157923 5.755570 5.120422 3.301038 4.652027 2.884846 3.247407 4.166037 4.826666 1.086776 4.594472 2.959870 6.099762 8.230226 5.157771 6.761777 4.260296 5.220055 8.733104 8.779452 5.427866 4.956762 0.000000 5.709108 8.008410 5.630204 2.648857 5.269616 3.975450 6.770191 6.718626 3.899592 4.738576 2.174814 4.514135 3.466104 4.764444 2.773235 5.911505 1.094041 6.636371 9.291975 3.896286 7.936955 2.176555 3.436121 9.843648 9.461915 5.687991 4.472687 2.478186 0.000000 11.229656 2.493858 9.243709 7.732837 7.174219 6.676173 3.385954 3.941586 6.421080 6.441557 8.935966 5.649323 9.202686 8.482945 7.803863 4.220240 10.021017 6.652662 1.105980 10.504414 2.107948 11.229104 11.448753 2.178426 2.179027 5.484467 7.149431 8.801686 10.013256 0.000000 4.907010 6.887034 2.318904 4.768071 2.096914 5.895616 4.982469 6.545955 4.202620 3.443215 4.911701 5.005074 4.033770 2.513106 5.742436 5.389298 6.289549 1.100650 6.594203 4.952601 5.993681 6.883413 6.318877 5.910413 7.107342 3.636730 4.168252 6.492710 7.044841 7.554973 0.000000 6.077723 5.092764 3.540100 4.207988 2.131341 4.736620 3.281551 4.838354 3.258386 2.772052 4.854698 3.675274 4.446323 3.172005 4.959405 3.743154 6.262858 1.105843 4.933277 5.672790 4.232569 7.163390 6.918478 4.400599 5.608084 2.608855 3.787111 5.870752 6.789609 5.852293 1.802172 0.000000 5.438291 6.169273 3.611045 5.002506 2.126297 6.012281 4.075892 6.099596 4.035945 2.878474 5.284306 4.814455 4.523159 3.231280 6.065086 4.884364 6.658115 1.104959 5.392600 5.466490 5.027305 7.313762 6.800879 4.766820 5.630460 2.590146 3.511735 6.991146 7.347726 6.442952 1.801310 1.798446 0.000000 4.926344 10.284969 6.075989 4.614132 6.345421 6.383813 8.769174 9.077800 5.797217 6.144761 3.436238 6.733752 3.957955 5.466743 5.117902 8.126663 2.172722 7.773812 11.267875 3.423405 10.023056 1.094273 2.173814 11.680545 11.282437 7.181215 5.593673 4.774078 2.510587 12.096883 7.974509 8.228690 8.394312 0.000000 2.849633 10.981234 5.031612 5.346128 5.791513 7.525234 9.104581 9.962454 6.249269 6.037907 3.914027 7.493374 3.461937 4.714736 6.311057 8.795666 3.438604 7.096433 11.484399 2.169544 10.428186 2.186024 1.093131 11.615623 11.427876 7.063176 5.416663 6.243981 4.347873 12.445539 7.083878 7.836097 7.575228 2.518509 0.000000 10.231499 3.500524 7.865886 7.393813 6.151217 6.670835 3.459059 4.519718 6.115377 5.946646 8.484021 5.585655 8.457507 7.399723 7.626676 4.404148 9.763798 5.200464 2.210133 9.753677 2.770840 10.890847 10.889562 1.104127 3.533366 5.071730 6.859822 8.614585 9.964820 2.525670 5.866653 4.326978 5.028273 11.873768 11.859426 0.000000 10.772016 4.440301 8.759593 8.383769 6.877416 7.871634 4.213716 5.644849 7.011042 6.562455 9.368946 6.645713 9.247467 8.219088 8.781296 5.435327 10.632135 5.954745 2.187849 10.445985 3.461728 11.679945 11.594942 1.104388 2.795998 5.536532 7.291470 9.826796 10.876079 2.520666 6.692420 5.319276 5.460556 12.660152 12.506561 1.789486 0.000000 8.999796 4.031623 6.987297 6.783222 5.090788 6.566693 2.979293 4.860084 5.424463 4.865348 7.683318 5.266663 7.484886 6.431125 7.321168 4.279336 8.985284 4.181914 2.197999 8.673953 2.782244 9.986882 9.847902 1.104399 2.826970 3.879705 5.639287 8.374780 9.311498 3.099647 4.976900 3.595377 3.717913 10.992317 10.753408 1.790699 1.792303 0.000000 9.206302 4.036807 7.906908 6.759562 5.636924 6.596819 2.962652 4.861629 5.373666 4.780891 7.610442 5.257598 7.622132 7.002292 7.337053 4.271480 8.687994 5.356643 2.197476 8.706491 2.776902 9.663230 9.666046 2.831124 1.104099 3.700557 5.141322 8.416979 8.887391 3.099589 6.387451 5.034916 4.803075 10.549067 10.539514 3.849433 3.168815 2.644091 0.000000 10.936797 4.452376 9.486668 8.367932 7.277299 7.901909 4.204685 5.653638 6.975018 6.500920 9.312448 6.643108 9.355221 8.659045 8.798950 5.434380 10.391552 6.804252 2.188032 10.470960 3.461655 11.413641 11.444934 2.792336 1.104464 5.414219 6.923058 9.867024 10.529260 2.524761 7.765626 6.351282 6.223350 12.290104 12.327460 3.804397 2.567493 3.156253 1.792705 0.000000 10.544600 3.523546 9.211147 7.375974 6.909397 6.739271 3.449944 4.539372 6.057872 5.846397 8.391748 5.589905 8.674129 8.229135 7.671278 4.409017 9.324708 6.766132 2.209823 9.816660 2.773710 10.412386 10.631669 3.533167 1.104146 4.857514 6.190533 8.702209 9.318907 2.523264 7.821556 6.283061 6.381759 11.204347 11.551778 4.390414 3.804718 3.848343 1.790037 1.789573 0.000000 0.4053688 0.1111342 0.0946900 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= 278 278 278 278 278 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14521 LenP2D= 45293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.51D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 273 274 274 274 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1539.70159421786 -1539.05454520518 0.647049012675 -1539.64502726574 -0.590482060558 -1540.02955059839 -0.384523332647 -1540.08158362247 -0.052033024083 -1540.12656602460 -0.044982402133 -1540.12903413952 -0.002468114916 -1540.13028062678 -0.001246487260 -1540.13042430123 -0.000143674455 -1540.13044472197 -0.000020420741 -1540.13057019659 -0.000125474614 -1540.13056955108 0.000000645507 -1540.13057074677 -0.000001195692 -1540.13057089371 -0.000000146936 -1540.13057103923 -0.000000145522 -1540.13057104947 -0.000000010238 -1540.13057105010 -0.000000000633 -1540.13057105014 -0.000000000039 -1540.13057105004 0.000000000100 -1540.13057105 19 1.535714419185e+03 -8.205301343222e+03 2.831918536727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39120593e-01 -5.44702253e-01 1.49858991e+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 33 34 35 36 37 38 39 40 41 17 8 8 7 7 7 7 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 1 1 1 -0.012646089 -0.031147811 0.003132478 0.029185663 0.004521498 -0.003133339 -0.010816578 -0.036007593 -0.038539220 -0.012739873 -0.007513573 0.005185973 -0.019062809 -0.015343479 -0.009503671 0.004671061 0.029842920 -0.009350144 0.003540770 -0.023134424 0.008019594 -0.017331448 0.041710269 -0.014546009 0.019838534 -0.017932942 0.010759984 -0.015587627 0.000445480 0.007278655 -0.006337572 0.008289807 0.004665846 0.032003033 -0.004169068 0.002034230 0.007549900 -0.008850743 0.001636348 0.033024821 0.021279202 0.019405128 -0.023054965 0.028583152 -0.013596570 -0.047466545 0.015414631 -0.003755256 -0.000395675 0.010340307 0.003248135 0.001354396 -0.000877683 -0.001556010 0.023617201 -0.022810857 0.007296905 -0.003618322 0.023308704 0.008978598 0.029218594 -0.040051728 0.013716060 0.001230558 0.009518190 -0.002066208 -0.012591072 -0.000799528 0.002502579 -0.006494712 0.005415066 -0.003874263 -0.006453418 0.006759511 -0.000165549 0.006878983 0.005072769 -0.004043402 -0.003849586 0.001651857 0.008875686 -0.002878382 0.001248897 -0.002418700 0.005563432 0.003418028 -0.000107036 0.002533631 0.005896726 -0.002280105 -0.006127532 -0.000233477 -0.001858891 0.007876131 0.000626460 -0.003438524 0.005198340 -0.007327240 0.003141672 -0.003416741 0.003999400 0.001114019 -0.003201630 -0.004684470 0.000723022 0.000444011 0.000190408 -0.006582499 0.004783381 -0.001844601 0.002422385 -0.005077685 -0.002981244 0.001660618 -0.005036492 -0.003041684 0.001113099 0.004721637 -0.003187523 -0.000945761 0.000950673 0.004406386 0.004850141 0.047466545 0.013932392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1540.16536525892 -1540.16539201402 -0.000026755103 -1540.16539138211 0.000000631916 -1540.16539212689 -0.000000744782 -1540.16539215749 -0.000000030596 -1540.16539216603 -0.000000008545 -1540.16539216709 -0.000000001055 -1540.16539216717 -0.000000000085 -1540.16539216722 -0.000000000052 -1540.16539217 9 1.533905206643e+03 -8.143711814473e+03 2.802266054607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 V V V V V V V V V V V V V V V V V V V V V V -100.713381 -18.859631 -18.743901 -14.091748 -14.063634 -14.050617 -14.028683 -14.011575 -10.016552 -10.013291 -9.994171 -9.992069 -9.987633 -9.975553 -9.970049 -9.964279 -9.960310 -9.957635 -9.945665 -9.944452 -9.942831 -9.941268 -9.931684 -9.906879 -9.906502 -9.192356 -7.018454 -7.004450 -7.003592 -1.062794 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1.181715 1.191970 1.201886 1.213769 1.218073 1.229136 1.242925 1.318694 1.353561 1.384667 1.415879 1.457600 1.482734 1.493280 1.523182 1.694275 1.714309 5.879383 5.903516 5.924743 8.837887 22.255423 22.386629 22.440071 22.469183 22.513829 22.537595 22.549516 22.567140 22.572100 22.594961 22.600007 22.624418 22.643023 22.649376 22.672334 22.724025 22.756189 31.451701 31.480670 31.490399 31.533987 31.556419 41.465737 41.560823 217.744954 137.016823 29.115436 29.117239 22.043753 22.047437 22.046239 22.045320 22.046520 15.956284 15.953151 15.955297 15.955423 15.951336 15.954421 15.953588 15.956420 15.953112 15.952429 15.958136 15.955378 15.954100 15.954430 15.957052 15.957030 15.957081 21.398193 20.478707 20.497472 20.498183 2.298244 1.841654 2.372052 2.182579 2.139542 1.905779 1.986093 2.079743 2.276323 1.548022 1.774258 1.720669 2.042965 1.665903 1.699476 1.353390 1.680609 1.706454 1.686442 1.629459 1.622415 1.798517 1.600694 1.746098 1.480800 1.326775 1.459564 1.420746 1.277184 1.312580 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57.399702 57.394470 57.386150 80.067314 80.071026 80.072514 80.069139 80.068522 105.843916 105.843226 561.970626 1.533905206643D+03 PT6096.300S Wed Jul 5 06:55:32 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 37 38 39 40 41 Cl O O N N N N 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 H H H 0.044144 -0.167996 -0.232703 -0.230362 -0.111220 -0.002598 -0.125545 0.008058 0.346654 -0.598902 0.366072 -0.166286 0.202774 0.184977 -0.307182 -0.008797 -0.366403 -0.640203 -0.223485 -0.325105 0.237819 -0.228918 -0.248809 -0.692252 -0.691673 0.311245 0.265072 0.272506 0.253013 0.243700 0.279060 0.243991 0.227999 0.247190 0.267919 0.230633 0.228414 0.224167 0.224789 0.227946 0.230299 0.00000 -14.05062 -14.02868 -14.01157 -10.01655 -10.01329 -9.99417 -9.99207 -9.98763 -9.97555 -9.97005 -9.96428 -9.96031 -9.95763 -9.94566 -9.94445 -9.94283 -9.94127 -9.93168 -9.90688 -9.90650 -9.19236 -7.01845 -7.00445 -7.00359 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22400 0.97492 1.00969 1.09383 0.92576 1.80114 1.78345 1.80268 0.22729 0.22877 0.22740 0.90454 0.67826 0.92141 0.91142 0.59250 0.95534 1.13269 0.85887 0.98430 0.91522 1.11594 1.02694 1.18791 0.34514 0.23134 0.41128 1.13254 0.85914 0.97492 0.87081 1.24163 1.09586 1.03159 0.40709 0.34227 0.28710 1.15922 0.83092 0.83168 0.73174 0.98207 1.02146 1.08600 0.11598 0.17115 0.35438 1.15924 0.83104 0.82608 0.68543 0.96739 1.04262 1.05442 0.05421 0.25685 0.22330 1.15987 0.83017 0.89356 0.78576 0.97682 1.01186 0.90210 0.01511 0.20466 0.26472 1.15980 0.83021 0.88697 0.77823 0.98044 1.01700 0.92350 0.03802 0.24818 0.30735 1.16049 0.82942 0.95390 0.85777 0.72873 1.00811 0.94632 0.01745 0.22570 0.27945 1.17435 0.81386 0.76011 0.32441 0.82109 0.89169 0.85816 -0.04073 -0.07933 0.15035 1.17423 0.81415 0.72545 0.73179 0.97062 0.83158 0.87125 0.24521 0.07767 0.12752 1.17434 0.81393 0.76069 0.35504 0.81766 0.93181 0.83233 0.01892 -0.21557 0.14654 1.17424 0.81386 0.74777 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0.21778 0.15312 0.19785 1.17426 0.81434 0.72675 0.69606 0.93324 0.92474 0.84461 0.21902 0.22668 0.12292 0.50370 0.19432 0.50926 0.22044 0.51106 0.20866 0.51291 0.22372 0.51187 0.24376 0.50304 0.21931 0.50922 0.24711 0.51089 0.25929 0.51351 0.24224 0.51030 0.22382 0.51026 0.25830 0.51015 0.26423 0.50871 0.26693 0.50869 0.26550 0.51015 0.26514 0.51029 0.25908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N N N N 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 H H H -0.006223 -0.209619 -0.242953 -0.284591 -0.100570 -0.044612 -0.169708 -0.007343 0.326041 -0.569475 0.364301 -0.122550 0.239705 0.145960 -0.259309 0.022735 -0.374947 -0.622570 -0.207885 -0.289413 0.262234 -0.216305 -0.251398 -0.683041 -0.682622 0.301978 0.270299 0.280280 0.263374 0.244377 0.277645 0.243675 0.229815 0.244249 0.265885 0.231446 0.225629 0.224360 0.225808 0.224716 0.230622 0.00000 6.93051079e-02 -5.23959287e-01 1.77857845e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1762 -1.3318 4.5207 4.7161 -135.7377 -159.2464 -156.3054 -38.7263 -3.8807 1.2366 14.6921 -8.8165 -5.8756 -38.7263 -3.8807 1.2366 75.4738 60.5515 -3.2342 -6.9742 17.7782 77.2646 35.0184 28.3512 18.7324 20.9136 -10046.1622 -2803.9829 -799.6603 -744.9947 -41.5462 -350.4735 72.8132 49.8790 39.2973 -2352.6140 -1987.6255 -621.2112 38.2676 19.6490 -89.7031 0 -1540.1653922 7.276E-9 3.812E-5 10.9232246,-6.5548773,-4.3683473,-28.7920266,-2.8852126,0.9194103 C01 [X(C17H16Cl1N5O2)] 0.0693051 -0.5239593 1.7785785 @ -0.000002910 -0.000075174 -0.000020580 -0.000006186 0.000032235 -0.000106953 -0.000015633 0.000018483 0.000011354 0.000007851 -0.000024036 -0.000064004 0.000026580 0.000016441 -0.000006667 -0.000034880 -0.000002102 0.000024172 0.000078505 0.000075338 0.000047770 -0.000001778 -0.000038844 0.000116871 -0.000025520 0.000050538 0.000018230 0.000018273 -0.000081284 -0.000042256 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0.000000648 -0.000004674 -0.000005358 -0.000001104 -0.000006922 -0.000001782 0.000007819 -0.000001107 0.000003711 -0.000000424 -0.000002326 0.000008091 0.000007181 341.66719999999975 AuxInfo=1/0/N:24,25,18,22,23,17,10,15,19,20,11,9,13,12,16,21,14,1,6,7,8,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:41ClOO1NNN2N2N2C3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s5s9;s4;s6s9;s11;s3s5s13;s4s6;s7s8s12;s11;s5;;s1s13;s2s7s19;s17;s20s22;s19;s19;s10;s10;s15;s17;s19;s18;s18;s18;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000129710 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H16ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66719999999975 0 1 AuxInfo=1/0/N:24,25,18,22,23,17,10,15,19,20,11,9,13,12,16,21,14,1,6,7,8,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:41ClOO1NNN2N2N2C3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s5s9;s4;s6s9;s11;s3s5s13;s4s6;s7s8s12;s11;s5;;s1s13;s2s7s19;s17;s20s22;s19;s19;s10;s10;s15;s17;s19;s18;s18;s18;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14697.inp" -scrdir="/scratch/" chk=000129710-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 000129710 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 35 16 16 14 14 14 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000042 0.037803 0.008677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2267.3751722642 290 676 290 93 93 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 AuxInfo=1/0/N:24,25,18,22,23,17,10,15,19,20,11,9,13,12,16,21,14,1,6,7,8,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:41ClOO1NNN2N2N2C3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s5s9;s4;s6s9;s11;s3s5s13;s4s6;s7s8s12;s11;s5;;s1s13;s2s7s19;s17;s20s22;s19;s19;s10;s10;s15;s17;s19;s18;s18;s18;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.177239 0.000000 3.114999 8.106429 0.000000 5.296506 5.858638 4.017587 0.000000 4.164903 6.157572 2.334603 3.043153 0.000000 7.520365 4.387548 5.756491 2.270230 4.540940 0.000000 8.064953 2.265979 6.186075 4.394969 4.050522 3.810425 0.000000 9.425029 1.481731 7.383987 4.690774 5.592476 2.969105 2.339038 0.000000 5.693255 4.745900 4.159953 1.408373 2.441172 2.315113 3.046137 3.791376 0.000000 4.948578 5.297366 3.676344 2.511592 1.486211 3.801561 3.169070 4.699958 1.500560 0.000000 4.116810 7.208593 3.555164 1.434142 3.168480 3.655225 5.554081 6.098804 2.520218 2.972001 0.000000 7.063253 3.632252 5.261416 2.234985 3.592990 1.413045 2.510776 2.479480 1.404147 2.686737 3.625784 0.000000 2.815561 7.763049 2.419498 2.485753 2.490026 4.715115 5.852907 6.828206 3.075671 2.864127 1.429738 4.384110 0.000000 3.131112 7.274596 1.268539 3.000823 1.387309 4.883387 5.279431 6.521638 3.049123 2.501820 2.597044 4.283975 1.526230 0.000000 6.562625 5.627916 5.088849 1.405167 4.251131 1.337511 4.689858 4.259440 2.262338 3.682216 2.550554 2.189512 3.759612 4.233358 0.000000 8.123085 2.210060 6.181299 3.656148 4.275750 2.516189 1.418095 1.360217 2.556091 3.344251 4.999311 1.454445 5.599633 5.256376 3.583999 0.000000 4.616992 8.170239 4.717552 2.443245 4.554023 4.299326 6.679589 6.964049 3.674428 4.233837 1.415433 4.582268 2.482244 3.887445 3.052518 5.992423 0.000000 5.121704 5.986541 2.819141 4.228295 1.474605 5.250841 3.969598 5.691229 3.412046 2.536280 4.554974 4.195601 3.859124 2.475689 5.228661 4.477954 5.962302 0.000000 10.186965 2.494543 8.283223 6.957483 6.170539 6.171264 2.563117 3.739858 5.596003 5.459101 8.082726 5.002195 8.255320 7.507287 7.189750 3.656895 9.213579 5.657046 0.000000 1.816346 9.135280 3.024030 3.748912 3.645092 6.008709 7.177706 8.207714 4.430760 4.077963 2.422379 5.751595 1.419481 2.551772 4.939357 6.974472 2.803125 4.933572 9.526704 0.000000 9.364367 1.402152 7.400005 5.625061 5.309125 4.679053 1.328860 2.316267 4.323919 4.486371 6.842999 3.562668 7.176953 6.558600 5.737886 2.170883 7.927966 5.028134 1.502845 8.506105 0.000000 4.077883 9.487474 5.021195 3.737132 5.263427 5.698993 7.869775 8.326981 4.876042 5.140924 2.443106 5.912758 2.863703 4.374509 4.439984 7.299479 1.406940 6.685908 10.368770 2.430697 9.151134 0.000000 2.752978 9.922479 4.328250 4.253737 4.898755 6.437307 8.088082 8.882393 5.186084 5.076894 2.821250 6.410751 2.481740 3.857532 5.234133 7.728797 2.442509 6.255617 10.509232 1.407207 9.409202 1.411939 0.000000 9.985861 3.553270 7.886578 7.332669 5.978419 6.782108 3.183006 4.642226 5.974703 5.630728 8.360852 5.567980 8.303435 7.308833 7.693617 4.372769 9.620924 5.123207 1.552548 9.548841 2.507786 10.704897 10.673157 0.000000 10.169481 3.565234 8.691615 7.317431 6.439517 6.817621 3.173259 4.650950 5.935629 5.564048 8.301301 5.566284 8.428012 7.805109 7.715157 4.372010 9.357959 6.094702 1.552421 9.581415 2.507292 10.417910 10.514996 2.565790 0.000000 5.814664 4.642516 4.447316 3.408933 2.115085 4.189076 2.398984 4.332260 2.127398 1.099611 4.044733 2.857503 3.941922 3.391314 4.385550 3.000728 5.269935 2.567558 4.461780 5.111961 3.644419 6.200162 6.131547 4.642774 4.501954 0.000000 4.529014 6.075965 4.028526 2.805409 2.130113 4.396226 3.971939 5.472968 2.161753 1.106641 2.857951 3.418378 2.704197 2.790424 4.082591 4.148247 3.908004 3.349948 6.155026 3.651475 5.252554 4.636592 4.525071 6.426957 6.011642 1.793485 0.000000 6.860651 6.545190 5.547671 2.192868 5.087885 2.157923 5.755570 5.120422 3.301038 4.652026 2.884846 3.247406 4.166037 4.826666 1.086776 4.594472 2.959869 6.099762 8.230226 5.157770 6.761777 4.260296 5.220055 8.733105 8.779452 5.427866 4.956762 0.000000 5.709109 8.008409 5.630204 2.648857 5.269615 3.975450 6.770191 6.718626 3.899592 4.738576 2.174814 4.514135 3.466103 4.764443 2.773235 5.911505 1.094040 6.636371 9.291975 3.896286 7.936955 2.176555 3.436121 9.843648 9.461916 5.687991 4.472688 2.478185 0.000000 11.229657 2.493859 9.243709 7.732837 7.174219 6.676173 3.385954 3.941586 6.421080 6.441558 8.935966 5.649323 9.202686 8.482945 7.803863 4.220240 10.021017 6.652662 1.105980 10.504414 2.107949 11.229104 11.448753 2.178426 2.179028 5.484468 7.149432 8.801686 10.013256 0.000000 4.907009 6.887034 2.318903 4.768071 2.096913 5.895616 4.982470 6.545954 4.202620 3.443214 4.911700 5.005074 4.033770 2.513106 5.742435 5.389298 6.289549 1.100649 6.594203 4.952600 5.993681 6.883413 6.318876 5.910413 7.107343 3.636729 4.168251 6.492710 7.044841 7.554973 0.000000 6.077723 5.092764 3.540100 4.207987 2.131340 4.736620 3.281551 4.838353 3.258385 2.772050 4.854697 3.675273 4.446322 3.172004 4.959404 3.743154 6.262857 1.105843 4.933277 5.672790 4.232569 7.163389 6.918477 4.400599 5.608085 2.608854 3.787110 5.870751 6.789608 5.852293 1.802172 0.000000 5.438291 6.169273 3.611045 5.002506 2.126297 6.012280 4.075893 6.099596 4.035945 2.878473 5.284306 4.814454 4.523159 3.231280 6.065086 4.884364 6.658116 1.104959 5.392600 5.466490 5.027305 7.313761 6.800879 4.766820 5.630460 2.590146 3.511735 6.991146 7.347726 6.442952 1.801310 1.798446 0.000000 4.926345 10.284969 6.075990 4.614132 6.345421 6.383813 8.769175 9.077799 5.797218 6.144761 3.436238 6.733752 3.957955 5.466743 5.117903 8.126663 2.172722 7.773812 11.267876 3.423406 10.023056 1.094273 2.173814 11.680545 11.282438 7.181215 5.593673 4.774078 2.510587 12.096883 7.974509 8.228690 8.394312 0.000000 2.849633 10.981234 5.031612 5.346127 5.791512 7.525234 9.104581 9.962453 6.249269 6.037907 3.914027 7.493373 3.461937 4.714736 6.311057 8.795665 3.438604 7.096433 11.484399 2.169544 10.428185 2.186024 1.093131 11.615623 11.427876 7.063175 5.416662 6.243981 4.347873 12.445538 7.083877 7.836096 7.575228 2.518509 0.000000 10.231498 3.500524 7.865886 7.393813 6.151216 6.670834 3.459059 4.519717 6.115377 5.946646 8.484020 5.585655 8.457507 7.399723 7.626675 4.404148 9.763797 5.200464 2.210133 9.753676 2.770839 10.890847 10.889562 1.104127 3.533367 5.071730 6.859822 8.614585 9.964819 2.525670 5.866652 4.326978 5.028273 11.873767 11.859425 0.000000 10.772015 4.440302 8.759593 8.383769 6.877416 7.871634 4.213716 5.644849 7.011042 6.562455 9.368946 6.645713 9.247467 8.219088 8.781296 5.435328 10.632135 5.954746 2.187849 10.445985 3.461728 11.679944 11.594941 1.104388 2.795998 5.536532 7.291469 9.826796 10.876079 2.520666 6.692419 5.319276 5.460556 12.660152 12.506560 1.789487 0.000000 8.999796 4.031624 6.987296 6.783222 5.090789 6.566693 2.979294 4.860084 5.424463 4.865348 7.683318 5.266663 7.484886 6.431125 7.321168 4.279336 8.985284 4.181915 2.197999 8.673953 2.782244 9.986882 9.847902 1.104400 2.826970 3.879706 5.639287 8.374780 9.311498 3.099647 4.976900 3.595378 3.717912 10.992317 10.753408 1.790699 1.792302 0.000000 9.206302 4.036808 7.906908 6.759562 5.636924 6.596819 2.962652 4.861629 5.373665 4.780891 7.610442 5.257598 7.622132 7.002292 7.337053 4.271480 8.687994 5.356643 2.197477 8.706491 2.776902 9.663230 9.666045 2.831124 1.104100 3.700557 5.141322 8.416979 8.887391 3.099590 6.387451 5.034916 4.803074 10.549067 10.539513 3.849433 3.168815 2.644092 0.000000 10.936797 4.452377 9.486668 8.367932 7.277300 7.901909 4.204686 5.653639 6.975018 6.500921 9.312449 6.643108 9.355222 8.659045 8.798951 5.434380 10.391552 6.804253 2.188032 10.470960 3.461656 11.413641 11.444934 2.792336 1.104464 5.414219 6.923059 9.867024 10.529261 2.524761 7.765627 6.351282 6.223350 12.290105 12.327461 3.804397 2.567493 3.156253 1.792706 0.000000 10.544600 3.523547 9.211146 7.375974 6.909398 6.739271 3.449944 4.539372 6.057872 5.846398 8.391748 5.589906 8.674129 8.229134 7.671277 4.409017 9.324708 6.766133 2.209823 9.816660 2.773711 10.412386 10.631668 3.533167 1.104146 4.857515 6.190533 8.702208 9.318907 2.523265 7.821556 6.283061 6.381759 11.204347 11.551778 4.390414 3.804718 3.848344 1.790037 1.789574 0.000000 C17H16ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 AuxInfo=1/0/N:24,25,18,22,23,17,10,15,19,20,11,9,13,12,16,21,14,1,6,7,8,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:41ClOO1NNN2N2N2C3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s5s9;s4;s6s9;s11;s3s5s13;s4s6;s7s8s12;s11;s5;;s1s13;s2s7s19;s17;s20s22;s19;s19;s10;s10;s15;s17;s19;s18;s18;s18;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4053688 0.1111342 0.0946900 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= 17391 NPrTT= 88982 LenC2= 14521 LenP2D= 45293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.51D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1539.76154505292 -1539.06421493608 0.697330116836 -1539.72762220681 -0.663407270733 -1540.01448106304 -0.286858856227 -1540.11948421866 -0.105003155621 -1540.16074294413 -0.041258725469 -1540.16351129863 -0.002768354501 -1540.16494070229 -0.001429403661 -1540.16515980605 -0.000219103754 -1540.16518760625 -0.000027800208 -1540.16537186806 -0.000184261810 -1540.16536787569 0.000003992377 -1540.16537289604 -0.000005020350 -1540.16537282531 0.000000070725 -1540.16537296269 -0.000000137376 -1540.16537298588 -0.000000023194 -1540.16537298724 -0.000000001361 -1540.16537298737 -0.000000000129 -1540.16537298743 -0.000000000059 -1540.16537299 19 1.533905286161e+03 -8.143711997292e+03 2.802266165879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563381. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 6.83D+02 1.10D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.29D+02 2.15D+00. 123 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.28D+00 1.14D-01. 123 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 8.48D-04 1.76D-03. 101 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 2.20D-07 4.06D-05. 21 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.05D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.10D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 617 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.043 -4.419 240.846 -14.713 0.625 142.118 595.667 39.935 490.626 -34.120 -5.608 260.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5164.500S Wed Jul 5 07:17:35 2017 -100.71338 -18.85963 -18.74390 -14.09175 -14.06363 -14.05063 -14.02866 -14.01157 -10.01656 -10.01328 -9.99417 -9.99207 -9.98763 -9.97555 -9.97005 -9.96428 -9.96031 -9.95763 -9.94566 -9.94445 -9.94283 -9.94127 -9.93169 -9.90688 -9.90650 -9.19235 -7.01845 -7.00445 -7.00359 -1.06279 -0.97204 -0.95856 -0.87597 -0.87409 -0.85621 -0.82566 -0.81335 -0.77795 -0.74247 -0.73777 -0.72571 -0.69483 -0.67285 -0.65266 -0.63722 -0.62446 -0.61182 -0.60180 -0.58349 -0.54378 -0.53844 -0.53110 -0.52239 -0.49822 -0.48827 -0.47162 -0.45668 -0.45193 -0.44268 -0.43864 -0.43383 -0.42755 -0.41429 -0.41200 -0.40957 -0.39943 -0.38531 -0.38307 -0.38051 -0.37771 -0.37301 -0.36382 -0.36005 -0.35787 -0.35236 -0.34548 -0.33938 -0.33515 -0.32685 -0.32177 -0.31901 -0.30658 -0.28883 -0.28523 -0.27732 -0.26642 -0.25529 -0.25344 -0.23941 -0.23460 -0.22321 -0.21569 -0.21373 -0.09055 -0.08567 -0.07732 -0.04956 -0.03422 -0.02745 -0.02368 -0.00631 0.04755 0.05843 0.06645 0.07638 0.08021 0.08365 0.08620 0.09183 0.10125 0.10399 0.10709 0.11453 0.11774 0.12246 0.12949 0.13091 0.13266 0.13687 0.14493 0.15184 0.15454 0.15769 0.16794 0.16948 0.17249 0.17451 0.17567 0.18436 0.19283 0.19832 0.20141 0.20616 0.21400 0.22090 0.22952 0.23786 0.24249 0.24972 0.25380 0.26022 0.26555 0.26847 0.27187 0.28341 0.28931 0.29139 0.29714 0.29940 0.30603 0.31296 0.31743 0.32722 0.32784 0.33023 0.33216 0.33801 0.33915 0.34560 0.34866 0.35783 0.36341 0.36502 0.37260 0.37662 0.38553 0.38792 0.39189 0.40080 0.40285 0.40887 0.41995 0.42252 0.42932 0.43594 0.44602 0.44858 0.45676 0.46306 0.46998 0.47498 0.48209 0.49033 0.50074 0.50991 0.51503 0.52350 0.52638 0.53285 0.55196 0.57149 0.58480 0.58867 0.59400 0.60106 0.61721 0.62545 0.63697 0.64611 0.64972 0.65438 0.66706 0.67357 0.68326 0.68718 0.70243 0.70622 0.72830 0.74788 0.76090 0.76885 0.78784 0.79744 0.82885 0.84316 0.85330 0.87617 0.88203 0.90071 0.90911 0.91239 0.92255 0.92987 0.94338 0.94887 0.95738 0.98142 0.98559 0.99191 1.01024 1.01360 1.04381 1.06447 1.06831 1.07260 1.08613 1.08909 1.11372 1.11766 1.12129 1.13443 1.14122 1.15534 1.16645 1.18170 1.19198 1.20186 1.21375 1.21807 1.22914 1.24292 1.31869 1.35356 1.38465 1.41587 1.45760 1.48275 1.49327 1.52318 1.69427 1.71431 5.87939 5.90352 5.92473 8.83789 22.25542 22.38663 22.44008 22.46919 22.51383 22.53759 22.54952 22.56714 22.57210 22.59496 22.60001 22.62442 22.64302 22.64938 22.67233 22.72403 22.75619 31.45171 31.48067 31.49039 31.53400 31.55642 41.46574 41.56082 217.74496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N N N N 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 H H H -0.006257 -0.209633 -0.242954 -0.284565 -0.100560 -0.044613 -0.169720 -0.007362 0.326050 -0.569457 0.364205 -0.122540 0.239742 0.145908 -0.259322 0.022754 -0.374925 -0.622481 -0.207924 -0.289355 0.262304 -0.216289 -0.251419 -0.683055 -0.682578 0.301954 0.270277 0.280318 0.263370 0.244383 0.277617 0.243660 0.229794 0.244238 0.265884 0.231456 0.225633 0.224352 0.225791 0.224703 0.230617 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 24 25 Cl O O N N N N N C C C C C C C C C C C C C C C C C -0.006257 -0.209633 -0.242954 -0.284565 -0.100560 -0.044613 -0.169720 -0.007362 0.326050 0.002773 0.364205 -0.122540 0.239742 0.145908 0.020996 0.022754 -0.111555 0.128589 0.036459 -0.289355 0.262304 0.027949 0.014465 -0.001614 -0.001467 0.00000 3.42492203e-02 -5.95072976e-01 1.75730863e+00 3.43042587e+02 -4.41935520e+00 2.40846195e+02 -1.47128110e+01 6.24652058e-01 1.42118411e+02 -7.9201 -6.0995 -1.1844 0.0013 0.0014 0.0019 5.6950 25.4447 38.0905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.6943 25.4360 38.0663 42.9801 65.1619 84.7754 89.9811 95.7471 128.2763 138.5302 156.9114 185.5133 190.8951 202.3235 204.3064 218.7973 238.1458 250.7827 291.8640 302.4835 314.8243 327.2734 347.3974 370.2691 384.1462 400.9807 422.0247 427.8739 441.2699 459.3970 472.0374 528.8775 558.2607 588.0069 643.3027 651.7866 653.9912 671.3991 683.6297 700.5375 721.4831 748.8195 761.5661 762.4767 770.0910 786.5389 796.1439 802.8863 881.5467 897.7224 898.3877 902.1343 919.6925 927.9147 933.6863 960.8779 977.0653 986.8610 1035.0317 1055.8453 1079.6323 1085.8875 1104.5784 1108.8999 1117.4405 1125.9882 1145.6066 1154.5158 1179.1342 1184.2279 1203.7359 1217.0905 1248.1770 1252.2089 1270.8152 1298.3496 1310.7753 1325.4974 1354.8355 1362.4022 1376.6416 1378.8992 1385.8273 1397.1488 1418.1786 1423.0750 1436.4071 1450.3145 1460.7421 1463.8910 1467.4524 1470.2138 1477.1027 1480.9889 1484.2447 1486.4965 1538.6600 1564.5307 1585.4780 1599.9601 1610.9208 2981.1762 2988.4402 2989.8642 2999.1104 3023.6919 3063.7901 3088.7127 3091.6909 3092.3400 3098.7733 3106.6761 3120.8632 3150.1547 3166.6075 3182.6568 3242.6835 2.8293 4.3650 10.3909 6.0244 6.4544 6.3721 3.8447 4.4377 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