Gaussian 09 GINC-KIMIK2075 CBGUSER 000216966 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.16746099999983 0 1 AuxInfo=1/0/N:18,19,11,12,16,17,10,15,9,13,14,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(15,16)/CRV:10.3,11.3,12.2,13.2,14.1,18.4/rA:40SP4OOOO1N2N2CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;;s9;s9;s9;s3s7s10;s3s8;s1s14;s4;s5;s16;s17;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32705.inp" -scrdir="/scratch/" chk=000216966.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216966 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 5 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 15 4 5 6 13 14 16 17 8 13 14 10 11 12 20 13 21 22 23 24 25 26 27 28 15 29 30 18 31 32 19 33 34 35 36 37 38 39 40 2.0897 1.8316 1.6391 1.6395 1.4792 1.4116 1.4121 1.4626 1.4564 1.3603 1.3407 1.3387 1.5545 1.5321 1.5278 1.1203 1.4727 1.1119 1.1132 1.095 1.0954 1.0967 1.0937 1.0944 1.1063 1.4645 1.1169 1.1144 1.5131 1.1075 1.1096 1.5163 1.1108 1.106 1.0967 1.0992 1.1032 1.0963 1.1009 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 13 2 2 8 7 10 10 10 11 11 12 9 9 9 13 13 21 9 9 9 23 23 24 9 9 9 26 26 27 3 3 7 3 3 8 1 1 1 14 14 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 2 2 2 2 2 3 4 5 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 4 5 6 5 6 6 14 16 17 13 14 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 7 10 10 8 15 15 14 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 103.5365 104.2174 94.9972 118.0599 100.0645 116.2891 119.6379 103.5761 116.9087 117.3552 108.7581 108.6097 109.2397 110.8751 107.8954 111.309 108.7327 108.7003 110.9192 109.8677 109.7747 110.2691 109.5766 106.3274 111.891 111.9643 110.7569 107.7955 107.2014 106.9758 112.4411 111.4639 111.7154 107.6407 106.7883 106.4592 109.4345 116.8608 133.6873 109.6017 116.4234 133.9566 110.3647 105.4065 111.3326 111.2985 111.5399 106.6806 110.1355 110.8021 100.369 112.9628 112.1791 109.7109 111.5389 100.3473 109.9564 111.9715 113.1734 109.1074 111.3463 111.5243 113.1861 107.4052 106.2783 106.7436 111.22 113.0953 111.2642 107.2108 107.4992 106.2334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 2 2 2 1 5 6 1 4 6 14 14 13 13 2 2 2 2 2 2 13 8 8 7 7 11 11 11 12 12 12 20 20 20 10 10 10 12 12 12 20 20 20 10 10 10 11 11 11 20 20 20 9 9 21 21 22 22 3 3 3 8 8 8 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 15 15 15 4 4 4 5 5 5 13 13 14 14 16 16 16 17 17 17 8 13 13 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 5 6 14 29 30 16 16 16 17 17 17 7 10 8 15 18 31 32 19 33 34 14 3 10 3 15 13 21 22 13 21 22 13 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 7 3 7 3 7 1 29 30 1 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -145.2355 113.045 -14.4819 56.7577 177.0343 -67.6723 100.5717 -161.5985 -31.2178 172.5094 67.0883 -61.1194 1.3162 -177.3769 -1.3912 177.269 -87.3873 38.3308 154.1986 73.2394 -168.0133 -53.1593 -0.117 -0.7894 177.5983 0.9784 -177.3548 173.5526 -64.2746 52.3131 -63.4203 58.7526 175.3402 55.5091 177.6819 -65.7304 -59.4598 61.6848 -179.006 177.7718 -61.0836 58.2256 58.0576 179.2022 -61.4886 -60.337 178.6857 59.7196 61.4867 -59.4906 -178.4567 -178.7799 60.2428 -58.7233 101.9565 -76.3391 -19.9821 161.7222 -136.6874 45.0169 -133.291 110.0384 -8.9799 44.9557 -71.715 169.2667 -155.6675 -35.709 84.6771 79.8492 -160.1922 -39.8062 -44.7826 75.1759 -164.438 167.9296 -71.3638 48.1126 56.3705 177.0771 -63.4465 -67.454 53.2526 172.729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 240 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 40 40 40 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= 66163 LenC2= 11974 LenP2D= 36135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.78D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00324 0.00341 0.00404 0.00553 0.00613 0.00770 0.00937 0.01020 0.01505 0.01655 0.01776 0.02325 0.02708 0.03291 0.03483 0.03900 0.04385 0.04629 0.04918 0.05024 0.05227 0.05325 0.05429 0.05460 0.05535 0.05568 0.05605 0.05629 0.05641 0.05720 0.05814 0.05878 0.05973 0.06999 0.07421 0.09553 0.11655 0.11792 0.11848 0.12673 0.12982 0.13121 0.13758 0.13937 0.14691 0.15008 0.15899 0.15927 0.15984 0.15996 0.16001 0.16006 0.16008 0.16010 0.16020 0.16104 0.16220 0.16525 0.16873 0.17241 0.17250 0.19916 0.21819 0.22175 0.22254 0.22746 0.23518 0.24425 0.24968 0.25087 0.25498 0.26206 0.27205 0.27876 0.29276 0.29800 0.30684 0.30875 0.31559 0.31643 0.32005 0.32288 0.32308 0.32441 0.32562 0.32693 0.32889 0.33028 0.33177 0.33478 0.33604 0.33733 0.33805 0.34033 0.34071 0.34109 0.34214 0.34287 0.34353 0.34770 0.35694 0.37001 0.37311 0.38137 0.41658 0.42008 0.42989 0.44026 0.49060 0.51486 0.53584 0.57450 0.77078 RFO step: Lambda=-9.31481105D-07. 1 2 3 0.00314924 0.00000398 0.00000000 0.00000169 0.00000045 0.00000045 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4.34467 3.58874 3.26152 3.25110 3.02127 2.68258 2.66787 2.84142 2.83715 2.73542 2.51954 2.51227 2.95971 2.92102 2.92155 2.09546 2.81633 2.08942 2.08785 2.09054 2.09236 2.08837 2.09303 2.08992 2.08742 2.81817 2.08722 2.07803 2.88696 2.09079 2.08509 2.89293 2.08302 2.08784 2.09155 2.08542 2.08341 2.09080 2.08668 2.08459 1.68845 1.91317 1.71532 1.97248 1.72800 2.00684 2.09397 1.79598 2.10208 2.09005 1.86477 1.86103 1.90279 1.95484 1.86699 1.94619 1.89620 1.89430 1.97414 1.90534 1.90237 1.90617 1.88678 1.88712 1.95004 1.93398 1.93000 1.88555 1.88329 1.87849 1.93111 1.92149 1.96311 1.87929 1.88561 1.88048 1.94632 2.07877 2.25688 1.95643 2.04592 2.28049 1.99491 1.79370 1.90326 1.95473 1.90881 1.90420 1.94051 1.90514 1.79091 1.95449 1.95827 1.90725 1.95877 1.77992 1.89555 1.95241 1.95860 1.90977 1.90306 1.93168 1.93991 1.89046 1.88001 1.91726 1.91106 1.94638 1.93419 1.88881 1.89278 1.88925 -2.29317 2.19758 -0.02976 1.00792 3.12997 -1.13430 1.57926 -2.92022 -0.66536 2.87600 0.92988 -1.26590 0.01818 -3.07536 -0.02161 3.09481 -1.64375 0.52099 2.54278 1.25549 -2.93559 -0.92016 -0.00492 -0.00885 3.07847 0.01705 -3.09503 3.06565 -1.09146 0.96635 -1.05524 1.07083 3.12864 1.01826 -3.13885 -1.08104 -0.99727 1.10637 -3.09532 3.11851 -1.06103 1.02046 1.03153 3.13517 -1.06652 -1.03505 -3.11028 1.07557 1.10274 -0.97249 -3.06982 -3.09234 1.11562 -0.98172 1.62094 -1.46287 -0.50467 2.69470 -2.55408 0.64530 -2.51606 1.73626 -0.37686 0.59478 -1.43608 2.73398 -2.98823 -0.91044 1.22505 1.15850 -3.04690 -0.91140 -0.99381 1.08398 -3.06371 3.05227 -1.14096 0.96504 1.06378 -3.12945 -1.02344 -1.09052 0.99943 3.10543 0.00005 0.00007 0.00026 -0.00004 -0.00007 -0.00001 0.00007 0.00017 0.00005 0.00018 0.00000 0.00001 -0.00003 -0.00001 -0.00007 0.00001 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00017 0.00011 0.00003 0.00002 0.00007 -0.00008 0.00007 -0.00022 -0.00015 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00006 0.00002 0.00006 0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00006 0.00003 -0.00002 -0.00011 0.00004 -0.00002 -0.00007 -0.00004 0.00005 0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00006 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00004 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00031 0.00028 0.00002 0.00010 -0.00006 0.00001 0.00010 0.00004 0.00009 -0.00001 0.00002 -0.00011 -0.00002 -0.00004 0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00009 0.00001 -0.00005 0.00012 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00007 0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00054 -0.00071 0.00025 0.00045 0.00010 0.00001 -0.00018 0.00001 -0.00079 -0.00048 -0.00004 -0.00001 0.00011 -0.00002 -0.00002 0.00001 -0.00005 -0.00003 -0.00007 0.00012 0.00007 -0.00001 0.00000 -0.00011 -0.00002 0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00011 0.00004 0.00007 -0.00004 -0.00021 0.00002 0.00005 0.00004 -0.00008 -0.00001 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-0.00052 -0.00084 -0.00065 -0.00024 -0.00055 -0.00037 -0.00048 -0.00080 -0.00062 -0.00184 0.00047 -0.00235 -0.00004 -0.00186 0.00045 0.00333 0.00392 0.00329 0.00310 0.00370 0.00307 0.00146 0.00108 0.00096 0.00088 0.00050 0.00039 0.00132 0.00094 0.00082 -0.00152 -0.00126 -0.00129 -0.00163 -0.00137 -0.00140 -0.00121 -0.00095 -0.00098 4.34498 3.58915 3.26238 3.25098 3.02135 2.68250 2.66802 2.84190 2.83715 2.73588 2.51948 2.51225 2.95943 2.92093 2.92122 2.09556 2.81649 2.08955 2.08791 2.09048 2.09229 2.08833 2.09304 2.08982 2.08746 2.81808 2.08725 2.07799 2.88692 2.09073 2.08514 2.89297 2.08305 2.08785 2.09141 2.08561 2.08322 2.09070 2.08664 2.08461 1.68892 1.91138 1.71625 1.97304 1.72837 2.00726 2.09335 1.79635 2.10004 2.08894 1.86493 1.86097 1.90297 1.95497 1.86704 1.94613 1.89616 1.89404 1.97413 1.90574 1.90239 1.90620 1.88671 1.88673 1.94991 1.93418 1.92999 1.88551 1.88327 1.87849 1.93160 1.92155 1.96305 1.87927 1.88527 1.88033 1.94608 2.07889 2.25691 1.95624 2.04613 2.28047 1.99448 1.79349 1.90312 1.95469 1.90941 1.90440 1.94030 1.90551 1.79124 1.95483 1.95760 1.90711 1.95874 1.78014 1.89577 1.95219 1.95866 1.90955 1.90312 1.93146 1.94032 1.89023 1.88018 1.91706 1.91099 1.94653 1.93416 1.88897 1.89265 1.88916 -2.29500 2.19540 -0.03209 1.00786 3.12948 -1.13473 1.57833 -2.92043 -0.66582 2.87457 0.93002 -1.26623 0.01494 -3.07669 -0.01987 3.09637 -1.64384 0.52145 2.54340 1.25746 -2.93377 -0.91840 -0.00716 -0.00540 3.07977 0.01726 -3.09462 3.06680 -1.09000 0.96757 -1.05395 1.07244 3.13000 1.01933 -3.13747 -1.07990 -0.99918 1.10445 -3.09711 3.11635 -1.06320 1.01842 1.02975 3.13338 -1.06818 -1.03557 -3.11112 1.07492 1.10251 -0.97304 -3.07019 -3.09282 1.11482 -0.98233 1.61910 -1.46240 -0.50703 2.69466 -2.55593 0.64575 -2.51273 1.74019 -0.37357 0.59788 -1.43238 2.73705 -2.98677 -0.90937 1.22601 1.15939 -3.04640 -0.91102 -0.99249 1.08492 -3.06289 3.05075 -1.14222 0.96375 1.06215 -3.13082 -1.02485 -1.09173 0.99848 3.10445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000043 0.009441 0.003149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.791490e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 4 5 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 15 4 5 6 13 14 16 17 8 13 14 10 11 12 20 13 21 22 23 24 25 26 27 28 15 29 30 18 31 32 19 33 34 35 36 37 38 39 40 2.2991 1.8991 1.7259 1.7204 1.5988 1.4196 1.4118 1.5036 1.5014 1.4475 1.3333 1.3294 1.5662 1.5457 1.546 1.1089 1.4903 1.1057 1.1048 1.1063 1.1072 1.1051 1.1076 1.1059 1.1046 1.4913 1.1045 1.0996 1.5277 1.1064 1.1034 1.5309 1.1023 1.1048 1.1068 1.1036 1.1025 1.1064 1.1042 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 2 1 1 1 4 4 5 13 2 2 8 7 10 10 10 11 11 12 9 9 9 13 13 21 9 9 9 23 23 24 9 9 9 26 26 27 3 3 7 3 3 8 1 1 1 14 14 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 2 2 2 2 2 3 4 5 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 4 5 6 5 6 6 14 16 17 13 14 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 7 10 10 8 15 15 14 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 96.7412 109.6167 98.2806 113.0149 99.0073 114.9832 119.9757 102.9018 120.4402 119.7511 106.8434 106.6294 109.0218 112.0043 106.9706 111.5084 108.6441 108.5353 113.1099 109.168 108.9976 109.2157 108.1044 108.1243 111.7293 110.809 110.5807 108.0343 107.9048 107.6295 110.6445 110.0931 112.4781 107.6755 108.0375 107.7433 111.5159 119.105 129.3096 112.095 117.2226 130.6627 114.3001 102.7717 109.0487 111.9978 109.367 109.1025 111.1829 109.1565 102.6118 111.984 112.2005 109.2774 112.2291 101.9817 108.6071 111.865 112.2197 109.4217 109.0371 110.6769 111.1489 108.3156 107.7165 109.8507 109.4956 111.5191 110.821 108.221 108.4482 108.2463 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 2 2 2 1 5 6 1 4 6 14 14 13 13 2 2 2 2 2 2 13 8 8 7 7 11 11 11 12 12 12 20 20 20 10 10 10 12 12 12 20 20 20 10 10 10 11 11 11 20 20 20 9 9 21 21 22 22 3 3 3 8 8 8 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 15 15 15 4 4 4 5 5 5 13 13 14 14 16 16 16 17 17 17 8 13 13 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 5 6 14 29 30 16 16 16 17 17 17 7 10 8 15 18 31 32 19 33 34 14 3 10 3 15 13 21 22 13 21 22 13 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 7 3 7 3 7 1 29 30 1 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -131.3888 125.9122 -1.7049 57.7495 179.3342 -64.9908 90.4852 -167.3162 -38.1221 164.7825 53.2783 -72.5309 1.0418 -176.2052 -1.2383 177.3193 -94.1801 29.8503 145.6904 71.9345 -168.1968 -52.7214 -0.2817 -0.5073 176.3836 0.9766 -177.3323 175.6487 -62.536 55.3676 -60.4611 61.3542 179.2578 58.3418 -179.8429 -61.9393 -57.1392 63.3906 -177.3486 178.6776 -60.7926 58.4682 59.1023 179.6321 -61.1071 -59.3038 -178.2058 61.6257 63.1826 -55.7194 -175.8879 -177.1778 63.9202 -56.2483 92.8728 -83.8164 -28.9157 154.395 -146.3379 36.9728 -144.1596 99.4805 -21.5923 34.0783 -82.2815 156.6456 -171.2128 -52.1646 70.1902 66.3774 -174.5744 -52.2196 -56.9409 62.1073 -175.5379 174.8822 -65.3724 55.2929 60.9503 -179.3043 -58.6391 -62.4825 57.2629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.16746099999983 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1.104839 4.996126 2.200786 7.510903 8.917435 9.168966 9.961299 9.763695 9.192482 7.557724 6.919612 5.978307 6.954198 6.005409 4.274206 3.769138 1.801562 0.000000 5.103982 4.597607 5.861826 3.445947 5.966511 5.004701 4.180002 3.852984 6.553251 6.437731 7.877460 6.860322 5.367547 4.973211 5.723886 2.159161 6.499065 1.106803 7.174497 5.739798 7.400490 6.547027 7.952479 8.718966 8.199621 7.758508 7.256884 6.116521 6.308586 6.529915 2.567172 2.507623 7.353318 5.860987 0.000000 4.244918 3.994487 6.275784 2.703860 5.016340 4.950202 5.108656 4.292130 7.590376 7.432838 9.033747 7.590488 6.176453 5.132660 5.411896 2.177688 5.602501 1.103557 6.601417 6.912162 8.270073 7.728160 9.260852 9.775496 9.357954 8.387633 7.999640 6.669647 5.940329 6.216856 3.108658 2.563526 6.272489 4.951908 1.791791 0.000000 3.425147 3.455895 4.610458 2.853210 4.918042 4.008678 3.379050 2.511333 6.168581 5.794756 7.634097 6.291796 4.471833 3.483602 4.036185 2.182831 5.805886 1.102492 6.565979 5.608694 6.593058 6.080968 7.835210 8.301854 8.105595 7.014712 6.879224 5.416437 4.561735 4.919045 2.508245 3.111626 6.602741 5.424140 1.784142 1.805440 0.000000 6.411882 4.403364 7.646436 4.653116 3.463840 4.561750 8.262396 7.810209 7.936335 8.728437 9.032526 6.697066 8.146338 7.426105 7.165735 5.676708 2.167543 7.065953 1.106405 7.748097 9.110884 9.652775 9.931649 9.417547 8.779411 7.121538 6.353419 5.929692 8.167186 6.763526 5.692874 5.585810 2.537159 2.553616 7.828044 7.259830 7.402206 0.000000 5.291819 3.114704 5.947654 3.594995 2.840130 2.881865 6.530112 6.184866 6.190207 6.944887 7.358510 4.997892 6.374396 5.816952 5.763871 4.440018 2.191578 5.852061 1.104222 6.012056 7.361117 7.863758 8.234349 7.770756 7.198354 5.495662 4.761666 4.175884 6.828514 5.401742 4.217937 4.563791 3.115942 2.550487 6.576024 6.263140 6.066095 1.790937 0.000000 5.445371 3.735997 6.533368 4.639951 2.750934 3.740463 7.577382 7.039544 7.299054 7.894729 8.444260 5.941405 7.276591 6.391203 5.945838 5.788710 2.181963 7.045284 1.103118 7.330191 8.104038 8.907130 9.398193 8.661660 8.353368 6.143340 5.805683 5.126284 6.899355 5.361080 5.672493 6.035164 2.541052 3.113884 7.909852 7.326564 7.111264 1.792608 1.788559 0.000000 0.4052119 0.1968961 0.1731044 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 66163 LenC2= 11809 LenP2D= 35380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.77D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1579.57099716998 -1579.37862923152 0.192367938467 -1579.86434117720 -0.485711945690 -1580.06233460029 -0.197993423087 -1580.14990818729 -0.087573586996 -1580.15966144947 -0.009753262187 -1580.16101825913 -0.001356809650 -1580.16183684103 -0.000818581902 -1580.16186583817 -0.000028997145 -1580.16187183231 -0.000005994141 -1580.16160756587 0.000264266443 -1580.16160780462 -0.000000238752 -1580.16160858894 -0.000000784322 -1580.16160939647 -0.000000807522 -1580.16160945727 -0.000000060800 -1580.16160945997 -0.000000002700 -1580.16160946027 -0.000000000307 -1580.16160946037 -0.000000000093 -1580.16160946041 -0.000000000050 -1580.16160946 19 1.575604436680e+03 -7.599086067196e+03 2.504772131051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22651096e-01 4.90218620e-01 1.12192564e+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 16 15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016042983 -0.052255270 -0.032874033 0.053017979 -0.041041729 -0.030404145 0.002975043 -0.002318115 0.002716009 0.017363796 0.016569487 -0.017958248 0.024842175 -0.007763779 0.014673730 -0.097003485 0.051827101 0.061781694 -0.040128653 0.028642434 0.012025052 0.040093577 -0.026780490 -0.013714512 -0.004503643 0.005074025 -0.003159323 -0.014400206 0.002227281 -0.000372409 -0.001619294 0.004511988 -0.001224305 0.012077510 -0.002799486 -0.008785175 0.006837253 -0.013744158 -0.001416386 -0.023280853 0.009193593 0.009764771 -0.005506248 -0.019825358 0.011637816 0.006159091 0.018792757 -0.017120640 0.025426908 0.001372566 0.007249399 -0.012387648 -0.008167316 -0.005680938 -0.006506438 0.005082174 0.008311920 -0.000402412 -0.004093322 0.005828201 0.002899007 0.001833261 -0.004226877 0.004257319 0.001738703 -0.000304399 -0.006850841 -0.000989464 -0.003318971 0.000672449 -0.004565096 0.006328132 0.001782169 0.005663713 0.000562433 -0.002587175 -0.003918824 0.008185516 -0.000175035 0.007816537 0.001222490 -0.000423163 0.001071445 0.001134199 0.003849778 0.007433561 0.000088399 -0.003568952 0.003740785 -0.008292413 0.000894390 -0.000515549 -0.000404545 -0.007749675 0.000369069 -0.000986648 -0.001864910 0.008537002 0.000904528 0.000084143 0.000929410 0.000312608 -0.001251180 0.005405814 -0.003792522 0.004623528 0.000555761 -0.000960129 0.000521082 -0.000697188 0.003052373 0.005325842 0.003966844 0.001341263 -0.001410019 0.000746772 -0.003362386 0.001873809 -0.003626939 0.001238471 0.097003485 0.017557746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1580.21014125018 -1580.21023403368 -0.000092783498 -1580.21023240610 0.000001627573 -1580.21034842343 -0.000116017323 -1580.21034540353 0.000003019902 -1580.21034963251 -0.000004228982 -1580.21034994142 -0.000000308915 -1580.21034997992 -0.000000038497 -1580.21034998101 -0.000000001090 -1580.21034998129 -0.000000000285 -1580.21034998136 -0.000000000068 -1580.21034998134 0.000000000017 -1580.21034998 12 1.574064081492e+03 -7.473215924324e+03 2.443069680174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. 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 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 -88.112085 -76.507546 -18.850838 -18.799347 -18.798913 -18.761489 -14.036489 -14.033480 -10.008857 -10.001407 -9.966477 -9.962040 -9.956383 -9.921002 -9.912467 -9.895743 -9.886382 -9.877142 -9.872635 -7.712009 -6.477435 -5.735490 -5.731595 -5.720294 -4.693908 -4.693729 -4.692983 -1.064356 -0.971082 -0.929940 -0.902097 -0.888861 -0.798960 -0.744450 -0.723359 -0.699396 -0.683278 -0.653347 -0.642800 -0.611641 -0.595364 -0.566942 -0.564381 -0.540087 -0.510888 -0.507661 -0.462200 -0.458675 -0.443352 -0.439815 -0.429863 -0.416806 -0.413727 -0.406624 -0.403124 -0.391614 -0.386282 -0.381946 -0.375699 -0.360974 -0.354172 -0.349160 -0.342448 -0.339781 -0.333561 -0.330487 -0.326926 -0.320881 -0.305340 -0.299959 -0.295523 -0.293356 -0.288461 -0.284539 -0.265290 -0.264597 -0.257225 -0.252998 -0.249136 -0.241182 -0.234509 -0.221529 -0.102049 -0.068551 -0.038433 -0.014756 -0.005902 -0.001113 0.044769 0.052121 0.075625 0.083847 0.089726 0.095703 0.101715 0.105177 0.112036 0.114129 0.120043 0.125166 0.128002 0.132980 0.136323 0.145276 0.150098 0.157092 0.161440 0.162803 0.166080 0.173024 0.177158 0.180531 0.185168 0.186082 0.192861 0.197288 0.198703 0.200934 0.211068 0.215157 0.236198 0.242097 0.244841 0.253776 0.255286 0.269761 0.272112 0.275503 0.280290 0.281690 0.287925 0.293011 0.293926 0.299410 0.306108 0.310839 0.312892 0.330279 0.331272 0.337328 0.340289 0.350289 0.354112 0.369148 0.383245 0.393619 0.404191 0.412299 0.420786 0.429042 0.434611 0.438262 0.458958 0.462546 0.476123 0.502367 0.503602 0.513261 0.536650 0.543540 0.559062 0.564157 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74115 1.22718 0.97967 1.00687 1.09660 0.87608 1.79596 1.79138 1.80495 0.21158 0.21249 0.21025 0.66365 0.59570 0.77709 0.56748 0.56671 0.81174 0.74234 1.22717 0.95565 1.02548 1.04622 0.40163 1.82907 1.82904 1.82873 0.16530 0.16532 0.16587 0.55094 0.54669 0.53966 0.19310 0.41114 0.28438 1.13248 0.85912 0.96577 0.89959 1.07862 1.13559 1.18903 0.26160 0.34773 0.36309 1.13247 0.85935 0.94209 0.95091 1.12216 1.16359 1.10011 0.41738 0.42028 0.39781 1.13250 0.85930 0.94695 0.94664 1.00810 1.10362 1.26978 0.32353 0.39427 0.50197 1.13271 0.85909 0.95960 1.02927 1.05668 1.15164 1.09964 0.40683 0.47283 0.44579 1.16012 0.82989 0.91595 0.82166 0.87038 0.92334 1.01770 0.15629 0.26541 0.16482 1.16009 0.82990 0.91064 0.83801 0.86873 0.85679 1.09347 0.15241 0.17513 0.25007 1.17438 0.81419 0.72830 0.54332 0.86425 0.83523 0.89291 0.01163 0.07951 0.09991 1.17424 0.81416 0.72487 0.67369 0.88574 0.88796 0.91555 0.14568 0.09882 0.17202 1.17427 0.81432 0.72570 0.69284 0.88690 0.91028 0.90414 0.16900 0.21553 0.20695 1.17424 0.81430 0.72143 0.71790 0.89565 0.91945 0.89591 0.17434 0.20931 0.20057 1.17459 0.81376 0.80141 0.30736 0.83640 0.78795 0.85771 0.04712 0.13139 0.04890 1.17451 0.81391 0.79802 0.24973 0.84376 0.86948 0.78767 -0.01359 0.05803 0.07951 1.17425 0.81423 0.70881 0.87596 0.80396 0.92560 0.94453 0.10362 0.21334 0.23962 1.17449 0.81422 0.75356 0.60576 0.80710 0.88045 0.86963 0.12375 0.12885 0.09128 1.17448 0.81422 0.75238 0.60504 0.85643 0.76436 0.93990 0.14433 0.08931 0.11265 1.17421 0.81440 0.72686 0.68336 0.92744 0.92124 0.87618 0.18961 0.20148 0.13976 1.17423 0.81443 0.72813 0.67457 0.92525 0.91093 0.88440 0.20532 0.18874 0.14418 0.51556 0.26016 0.50771 0.26445 0.50774 0.25627 0.51139 0.27482 0.51000 0.28165 0.51058 0.26606 0.50959 0.29321 0.51087 0.28370 0.50779 0.19826 0.50106 0.20193 0.50241 0.18462 0.51109 0.25068 0.51497 0.26392 0.51381 0.25433 0.51179 0.25011 0.50598 0.28369 0.50840 0.27118 0.50363 0.20824 0.50633 0.28012 0.50768 0.24754 0.50796 0.25630 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 S P O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.063469 1.092266 -0.232604 -0.506152 -0.486664 -0.614095 -0.125562 -0.135244 -0.043620 -0.492743 -0.699924 -0.723082 0.193411 0.338943 -0.803908 -0.249091 -0.253107 -0.654540 -0.650173 0.224279 0.227844 0.235991 0.213784 0.208354 0.223353 0.197206 0.205429 0.293950 0.297019 0.312976 0.238229 0.221111 0.231861 0.238101 0.210336 0.220419 0.288125 0.213545 0.244775 0.235736 0.00000 -8.35574694e-03 6.20364762e-01 8.49161295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0212 1.5768 2.1584 2.6731 -119.9822 -119.6206 -134.3794 7.9051 -3.5702 -4.2357 4.6785 5.0401 -9.7186 7.9051 -3.5702 -4.2357 -39.8941 -10.2757 125.8706 -18.0416 47.0354 81.2010 -1.9015 20.7802 38.5922 0.9686 -5097.3149 -1731.6822 -2080.0204 299.8939 477.9134 185.1195 -285.2081 402.7137 -352.8497 -1224.9158 -1303.1077 -652.5273 -80.6853 154.8888 56.9436 0 -1580.21035 6.12E-9 6.557E-5 3.4783641,3.7472024,-7.2255666,5.8772587,-2.6543351,-3.1491259 C01 [X(C11H21N2O4P1S1)] -0.0083557 0.6203648 0.8491613 @ 0.000025747 0.000000222 -0.000132322 -0.000114819 -0.000020885 0.000283199 0.000061143 0.000196211 0.000018434 0.000300010 0.000016639 -0.000204855 -0.000076424 -0.000071897 0.000106012 0.000074948 -0.000030571 -0.000008633 -0.000065341 0.000149224 0.000064407 0.000115732 -0.000115419 -0.000066285 0.000011318 -0.000039665 0.000015058 0.000014747 0.000095705 0.000023776 0.000015413 -0.000004389 0.000021219 -0.000085768 0.000025353 -0.000050019 -0.000083999 -0.000132140 -0.000005477 0.000009927 -0.000066772 -0.000032188 -0.000082367 -0.000072170 0.000086349 -0.000197192 0.000015308 0.000003289 0.000004106 0.000038145 -0.000056635 0.000032435 -0.000028050 0.000044272 -0.000005715 0.000009788 0.000009273 0.000006688 0.000011687 -0.000005257 -0.000046242 -0.000039487 -0.000008472 -0.000002154 0.000007683 0.000000746 0.000008834 0.000004883 -0.000012959 -0.000008697 0.000001641 -0.000008068 0.000007117 0.000001252 0.000005884 0.000010492 -0.000007419 0.000022378 0.000009415 -0.000006642 -0.000009714 0.000007160 0.000008844 -0.000013293 0.000031482 0.000011053 -0.000029998 -0.000003131 -0.000018806 -0.000015546 0.000015673 0.000026431 -0.000012593 -0.000031930 0.000004629 -0.000031843 0.000002768 0.000025179 -0.000005278 0.000012275 -0.000008940 0.000006086 -0.000006613 -0.000004462 0.000017129 0.000031028 0.000003196 -0.000021420 0.000003266 0.000048005 -0.000023023 0.000007011 -0.000020222 0.000004384 -0.000004347 -0.000007333 0.000007534 -0.000003996 -0.000005811 0.000014449 287.16746099999983 AuxInfo=1/0/N:11,12,10,15,9,13,14,7,8,3,1;18,19,16,17,6,4,5,2/E:(1,2);(1,2)(3,4)(6,7)/CRV:6.3,7.3,8.2,9.2,11.1;5.1/rA:40S1POOOO1N2N2CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s9;s9;s9;s3s7s10;s3s8;s1s14;s4;s5;s16;s17;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000216966 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C11H21N2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.16746099999983 0 1 AuxInfo=1/0/N:11,12,10,15,9,13,14,7,8,3,1;18,19,16,17,6,4,5,2/E:(1,2);(1,2)(3,4)(6,7)/CRV:6.3,7.3,8.2,9.2,11.1;5.1/rA:40S1POOOO1N2N2CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s9;s9;s9;s3s7s10;s3s8;s1s14;s4;s5;s16;s17;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1229.inp" -scrdir="/scratch/" chk=000216966-Freq.chk nprocshared=4 mem=3GB #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 000216966 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000092 0.107937 0.027334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.482222e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.8717296800 248 564 248 82 82 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 40 40 40 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 0 287.16746099999983 AuxInfo=1/0/N:11,12,10,15,9,13,14,7,8,3,1;18,19,16,17,6,4,5,2/E:(1,2);(1,2)(3,4)(6,7)/CRV:6.3,7.3,8.2,9.2,11.1;5.1/rA:40S1POOOO1N2N2CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s9;s9;s9;s3s7s10;s3s8;s1s14;s4;s5;s16;s17;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299099 0.000000 4.075915 4.163508 0.000000 3.305911 1.725925 5.282527 0.000000 3.063489 1.720406 5.577969 2.620755 0.000000 3.273561 1.598785 3.181507 2.804603 2.874796 0.000000 4.662453 4.563480 2.276205 4.939628 6.260147 3.841891 0.000000 3.312873 3.675272 2.274305 4.158690 5.323081 3.394974 1.447523 0.000000 6.840746 5.850285 3.407016 6.457039 7.245700 4.379006 3.394122 4.503044 0.000000 6.357987 5.908584 2.508860 6.634362 7.416566 4.600292 2.552721 3.702826 1.566214 0.000000 8.363237 7.349627 4.748081 7.931025 8.677538 5.838956 4.739859 5.954923 1.545736 2.533858 0.000000 6.322344 5.101294 3.313628 5.950122 6.257098 3.513458 4.016101 4.724642 1.546018 2.580247 2.555740 0.000000 4.965358 4.768501 1.419559 5.506618 6.353765 3.700494 1.333285 2.234147 2.550775 1.490337 3.880454 3.074314 0.000000 2.856823 3.389928 1.411776 4.402889 4.868642 2.949284 2.228043 1.329438 4.457989 3.635311 5.908478 4.346196 2.214321 0.000000 1.899079 3.149190 2.478577 4.457949 4.230072 3.174656 3.702927 2.564207 5.685659 4.950331 7.123896 5.264693 3.626551 1.491311 0.000000 4.128319 2.805217 5.208484 1.503613 4.057974 3.290767 4.243768 3.766049 5.900468 6.090154 7.320616 5.731826 5.040781 4.414522 4.921171 0.000000 4.518740 2.788789 6.675192 3.071061 1.501355 3.631590 7.212710 6.449815 7.770893 8.210063 9.107906 6.697459 7.300794 6.105362 5.639667 4.428344 0.000000 4.091901 3.624591 5.410933 2.500968 4.939443 4.262973 4.103014 3.453300 6.520900 6.382661 7.949347 6.603440 5.179620 4.388727 4.919396 1.527711 5.568185 0.000000 5.374906 3.396473 6.616885 3.918077 2.517269 3.554967 7.331262 6.815766 7.196694 7.858028 8.384496 5.959486 7.195468 6.366699 6.066265 5.020400 1.530874 6.352693 0.000000 6.782510 5.641933 3.804334 5.956335 7.107693 4.296275 3.162173 4.325145 1.108868 2.167128 2.171356 2.170183 2.757259 4.569841 5.872022 5.202952 7.546204 5.825979 7.061194 0.000000 6.675339 6.389151 2.614777 7.330277 7.782585 5.044918 3.373564 4.311380 2.193793 1.105675 2.781763 2.828895 2.127982 3.943638 5.068620 6.950203 8.633446 7.256746 8.214165 3.083250 0.000000 7.068142 6.720493 3.343764 7.269564 8.303527 5.507009 2.758516 4.093487 2.190961 1.104844 2.719365 3.523666 2.113088 4.295449 5.695390 6.539871 9.097727 6.661645 8.803753 2.496830 1.789756 0.000000 8.895734 8.006004 5.225911 8.458723 9.436871 6.571820 4.840148 6.187143 2.208908 2.770788 1.106264 3.527262 4.150891 6.319030 7.641815 7.688933 9.909899 8.159398 9.277209 2.527100 3.124258 2.491798 0.000000 8.658524 7.781193 4.858567 8.557752 9.029157 6.231589 5.276006 6.403377 2.198015 2.809118 1.107227 2.822552 4.217574 6.157395 7.261455 8.084039 9.519964 8.706945 8.739694 3.100081 2.600953 3.100404 1.791142 0.000000 8.891869 7.623469 5.537965 8.108335 8.848350 6.099779 5.491580 6.661497 2.193526 3.507112 1.105119 2.799639 4.722470 6.634197 7.799441 7.503197 9.098711 8.288280 8.249371 2.522307 3.805041 3.734947 1.787966 1.785613 0.000000 6.598758 5.598493 3.374774 6.674348 6.625304 4.021860 4.583999 5.202513 2.196439 2.830817 2.839664 1.107582 3.431176 4.583309 5.339769 6.608611 7.146508 7.430633 6.353315 3.097723 2.629409 3.830258 3.857076 2.656622 3.193087 0.000000 7.014618 5.498700 4.368048 6.203906 6.497903 3.937027 4.894671 5.602330 2.188165 3.537858 2.770878 1.105939 4.090220 5.295748 6.149435 5.988422 6.691918 7.033873 5.769040 2.532854 3.826323 4.358003 3.792381 3.125876 2.557558 1.787085 0.000000 5.277270 3.999122 2.775878 4.918051 5.185814 2.411582 3.566419 3.990277 2.217252 2.875869 3.530536 1.104618 2.793998 3.559111 4.374102 4.832174 5.704846 5.733944 5.103964 2.518143 3.236684 3.878341 4.394777 3.857333 3.804829 1.790133 1.785463 0.000000 2.398715 4.137032 3.091138 5.344409 5.089371 4.278630 4.241557 3.077080 6.460217 5.521688 7.838628 6.160095 4.208700 2.162846 1.104507 5.774148 6.552102 5.539980 7.067110 6.693747 5.538417 6.160964 8.279604 7.908492 8.599780 6.145471 7.104264 5.347667 0.000000 2.485731 3.267543 2.547400 4.832266 4.083465 3.037638 4.283743 3.380056 5.602328 5.005682 6.972561 4.932370 3.889294 2.126236 1.099647 5.449849 5.435327 5.702825 5.658863 5.939680 4.957043 5.890084 7.617092 6.989824 7.597627 4.836867 5.777116 4.072962 1.795582 0.000000 4.319151 2.849984 4.476490 2.139341 4.309370 2.753833 3.493587 3.316103 4.810235 5.090229 6.217265 4.694752 4.167927 3.931933 4.684451 1.106399 4.709166 2.196249 4.990002 4.103107 5.976226 5.559940 6.600797 6.992884 6.400919 5.616047 4.960149 3.860360 5.609821 5.122080 0.000000 5.103449 3.588792 6.205306 2.050072 4.549500 4.062959 5.165865 4.826883 6.493392 6.870305 7.818966 6.316253 5.951758 5.491754 5.990883 1.103383 4.573718 2.196634 5.126355 5.696632 7.773848 7.280898 8.175118 8.651507 7.865502 7.259250 6.401200 5.485184 6.859541 6.463009 1.802121 0.000000 4.985593 3.636376 7.516648 3.936223 2.038684 4.597040 8.165298 7.303376 8.800669 9.190783 10.134172 7.681213 8.245302 6.892371 6.237616 5.360430 1.102289 6.380944 2.194427 8.617855 9.557967 10.098181 10.956819 10.497980 10.131537 8.051573 7.683017 6.690695 7.052660 5.993294 5.737167 5.480158 0.000000 4.784070 2.960389 6.988937 2.583155 2.129148 3.906401 7.175220 6.451568 7.888914 8.368133 9.235693 6.964314 7.436177 6.334200 6.035559 3.830360 1.104839 4.996126 2.200786 7.510903 8.917435 9.168965 9.961299 9.763695 9.192482 7.557724 6.919612 5.978306 6.954198 6.005408 4.274206 3.769138 1.801562 0.000000 5.103982 4.597606 5.861826 3.445946 5.966511 5.004702 4.180002 3.852984 6.553251 6.437731 7.877460 6.860323 5.367547 4.973211 5.723886 2.159160 6.499065 1.106802 7.174497 5.739798 7.400490 6.547027 7.952480 8.718966 8.199622 7.758508 7.256885 6.116521 6.308586 6.529915 2.567172 2.507623 7.353318 5.860986 0.000000 4.244918 3.994487 6.275784 2.703859 5.016341 4.950202 5.108655 4.292129 7.590377 7.432838 9.033747 7.590488 6.176453 5.132660 5.411896 2.177688 5.602501 1.103557 6.601418 6.912163 8.270073 7.728160 9.260851 9.775495 9.357954 8.387633 7.999640 6.669647 5.940329 6.216856 3.108658 2.563526 6.272490 4.951909 1.791791 0.000000 3.425148 3.455895 4.610458 2.853210 4.918042 4.008678 3.379050 2.511332 6.168581 5.794756 7.634096 6.291796 4.471832 3.483602 4.036185 2.182830 5.805886 1.102492 6.565979 5.608694 6.593058 6.080967 7.835209 8.301853 8.105595 7.014712 6.879224 5.416436 4.561735 4.919045 2.508244 3.111626 6.602742 5.424140 1.784141 1.805440 0.000000 6.411882 4.403364 7.646436 4.653117 3.463840 4.561751 8.262396 7.810209 7.936335 8.728437 9.032526 6.697065 8.146338 7.426105 7.165736 5.676708 2.167543 7.065953 1.106405 7.748097 9.110884 9.652774 9.931649 9.417547 8.779411 7.121538 6.353419 5.929691 8.167186 6.763526 5.692874 5.585810 2.537160 2.553616 7.828045 7.259831 7.402206 0.000000 5.291819 3.114704 5.947654 3.594996 2.840130 2.881865 6.530112 6.184866 6.190208 6.944887 7.358510 4.997892 6.374396 5.816952 5.763872 4.440018 2.191578 5.852062 1.104221 6.012056 7.361118 7.863758 8.234349 7.770756 7.198354 5.495662 4.761666 4.175883 6.828513 5.401742 4.217937 4.563791 3.115941 2.550487 6.576024 6.263140 6.066095 1.790937 0.000000 5.445372 3.735997 6.533368 4.639952 2.750934 3.740463 7.577382 7.039544 7.299054 7.894730 8.444260 5.941405 7.276592 6.391204 5.945838 5.788711 2.181964 7.045285 1.103117 7.330191 8.104038 8.907130 9.398193 8.661660 8.353368 6.143340 5.805683 5.126283 6.899355 5.361081 5.672494 6.035164 2.541052 3.113884 7.909852 7.326564 7.111265 1.792608 1.788559 0.000000 C11H21N2O4PS 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 0 287.16746099999983 AuxInfo=1/0/N:11,12,10,15,9,13,14,7,8,3,1;18,19,16,17,6,4,5,2/E:(1,2);(1,2)(3,4)(6,7)/CRV:6.3,7.3,8.2,9.2,11.1;5.1/rA:40S1POOOO1N2N2CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s9;s9;s9;s3s7s10;s3s8;s1s14;s4;s5;s16;s17;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4052118 0.1968961 0.1731044 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= 66163 LenC2= 11809 LenP2D= 35380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.77D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1579.60473868143 -1579.08829087307 0.516447808366 -1579.67664925930 -0.588358386236 -1578.52302321006 1.153626049240 -1580.17795418542 -1.654930975351 -1580.19120000516 -0.013245819747 -1580.20785190845 -0.016651903284 -1580.20988652378 -0.002034615333 -1580.21018941794 -0.000302894157 -1580.21020774002 -0.000018322083 -1580.21021285104 -0.000005111025 -1580.21019636780 0.000016483245 -1580.21021583650 -0.000019468702 -1580.21021567286 0.000000163636 -1580.21021608032 -0.000000407452 -1580.21021610558 -0.000000025265 -1580.21021610786 -0.000000002276 -1580.21021610818 -0.000000000323 -1580.21021610822 -0.000000000040 -1580.21021610823 -0.000000000009 -1580.21021611 20 1.574064950426e+03 -7.473217325187e+03 2.443070428973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 2.85D+02 6.53D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.57D+02 2.10D+00. 120 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.47D-01 8.83D-02. 120 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.49D-04 1.39D-03. 69 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.12D-08 2.17D-05. 11 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 3.45D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 9.93D-16 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.162 4.059 187.136 2.839 7.273 169.583 359.959 37.590 336.864 1.775 21.516 330.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4473.700S 2017-11-21T18:38:05.000+01:00 -88.11206 -76.50751 -18.85083 -18.79935 -18.79890 -18.76147 -14.03647 -14.03347 -10.00884 -10.00140 -9.96646 -9.96204 -9.95639 -9.92100 -9.91247 -9.89574 -9.88639 -9.87715 -9.87263 -7.71199 -6.47741 -5.73547 -5.73157 -5.72027 -4.69388 -4.69370 -4.69296 -1.06435 -0.97108 -0.92994 -0.90209 -0.88886 -0.79896 -0.74445 -0.72336 -0.69940 -0.68329 -0.65335 -0.64279 -0.61164 -0.59536 -0.56694 -0.56438 -0.54008 -0.51089 -0.50766 -0.46219 -0.45867 -0.44334 -0.43981 -0.42986 -0.41680 -0.41373 -0.40662 -0.40312 -0.39161 -0.38628 -0.38194 -0.37570 -0.36097 -0.35417 -0.34916 -0.34245 -0.33978 -0.33356 -0.33049 -0.32693 -0.32089 -0.30534 -0.29995 -0.29552 -0.29336 -0.28846 -0.28454 -0.26529 -0.26459 -0.25722 -0.25299 -0.24912 -0.24118 -0.23450 -0.22152 -0.10204 -0.06854 -0.03842 -0.01474 -0.00587 -0.00106 0.04478 0.05213 0.07564 0.08386 0.08973 0.09572 0.10172 0.10518 0.11205 0.11413 0.12005 0.12517 0.12802 0.13299 0.13633 0.14528 0.15011 0.15710 0.16145 0.16280 0.16608 0.17303 0.17717 0.18053 0.18517 0.18609 0.19286 0.19729 0.19871 0.20094 0.21107 0.21517 0.23621 0.24212 0.24485 0.25380 0.25530 0.26978 0.27212 0.27555 0.28030 0.28172 0.28796 0.29302 0.29395 0.29944 0.30612 0.31085 0.31290 0.33031 0.33132 0.33734 0.34031 0.35030 0.35413 0.36917 0.38328 0.39364 0.40421 0.41230 0.42078 0.42907 0.43471 0.43827 0.45896 0.46258 0.47612 0.50237 0.50365 0.51331 0.53670 0.54361 0.55909 0.56424 0.56870 0.57851 0.59892 0.62806 0.64922 0.65872 0.66913 0.71508 0.72044 0.73982 0.75019 0.77458 0.78603 0.79199 0.80097 0.82059 0.83226 0.84267 0.85932 0.86406 0.86923 0.89774 0.90150 0.92870 0.94183 0.95247 0.95983 0.97986 0.99270 1.01160 1.03122 1.04090 1.04743 1.05214 1.06397 1.06782 1.07199 1.09668 1.10355 1.12216 1.12528 1.13907 1.14172 1.16213 1.17459 1.18951 1.22561 1.24705 1.25775 1.26675 1.31837 1.34482 1.41282 1.44342 1.47275 1.50440 1.51923 1.67403 1.72394 4.65690 4.68203 4.77577 5.12380 5.13471 5.19036 6.21083 7.36343 22.41076 22.41670 22.46917 22.48014 22.55327 22.58860 22.60715 22.63143 22.64083 22.65652 22.66747 31.47406 31.51827 41.42436 41.44431 41.49781 41.51096 166.56441 191.59475 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 S P O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.063360 1.092995 -0.232647 -0.506425 -0.486738 -0.614271 -0.125588 -0.135367 -0.043575 -0.492675 -0.699986 -0.722948 0.193392 0.339093 -0.803980 -0.248982 -0.253085 -0.654545 -0.650150 0.224238 0.227841 0.235992 0.213796 0.208364 0.223366 0.197176 0.205403 0.293893 0.296990 0.312986 0.238131 0.221116 0.231874 0.238085 0.210337 0.220437 0.288092 0.213539 0.244721 0.235745 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 S P O O O O N N C C C C C C C C C C C 0.063360 1.092995 -0.232647 -0.506425 -0.486738 -0.614271 -0.125588 -0.135367 0.180664 -0.028842 -0.054459 -0.026475 0.193392 0.339093 -0.194005 0.210265 0.216873 0.064320 0.043856 0.00000 2.64424321e-01 1.00642328e+00 -1.53099111e-01 2.17161672e+02 4.05949077e+00 1.87135878e+02 2.83877698e+00 7.27304086e+00 1.69583140e+02 -12.0446 -4.9595 -4.1075 0.0009 0.0012 0.0018 19.3734 22.7937 31.3745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3241 22.6673 31.3423 33.8207 39.4883 53.7197 67.5779 76.0100 89.5717 98.3747 107.2347 119.7850 139.1318 158.5475 182.2709 195.8086 199.1936 216.3387 236.9309 239.9956 244.8147 249.4962 281.1747 300.2882 322.4582 334.2908 359.6775 390.7361 409.3005 409.7216 422.3529 426.3470 483.2094 610.0326 617.3875 648.3495 660.1356 683.3038 717.4295 764.4384 806.0365 808.1341 811.5546 846.9814 850.4338 858.9165 874.1891 886.7686 903.8350 926.6924 941.2236 961.1019 971.0608 1003.7199 1007.0580 1011.1148 1063.4687 1091.6121 1096.7100 1112.4652 1129.3073 1138.5014 1148.4298 1170.6213 1180.2186 1204.4997 1256.6650 1259.5589 1267.1761 1282.3677 1308.1352 1331.7553 1334.0120 1342.9976 1344.8326 1383.4374 1396.7009 1399.1388 1407.9083 1424.4745 1444.1604 1461.0265 1464.5028 1467.9185 1469.2533 1471.4625 1473.1662 1482.8201 1483.6087 1485.7706 1493.3322 1496.2171 1520.6559 2968.4905 2971.1479 2986.1470 2987.2468 2988.4130 3007.2955 3008.3851 3024.0195 3030.6353 3059.9867 3064.0309 3074.7490 3076.7851 3076.9215 3077.9110 3080.6821 3082.3792 3089.6182 3112.4391 3113.1328 3117.6641 3.5212 4.4615 3.2483 3.7138 3.1759 5.4548 3.0539 3.7090 4.1303 3.3296 4.3443 3.1843 3.6962 8.3073 3.2838 1.6529 1.7247 1.6963 1.2684 1.2504 1.5852 5.5321 5.1086 3.0171 4.8246 3.2860 4.4907 3.4231 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