Gaussian 09 GINC-KIMIK2065 CBGUSER 000282167 EM64L-G09RevD.01 25-Apr-2018 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 222.1772999999999 0 1 AuxInfo=1/0/N:18,15,16,14,17,11,12,10,13,7,9,3,5,4,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s2s5;s3;s1s2s4;s5s7;s4;s3;s5;s6;s10;s11s14;s12;s13s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9135.inp" -scrdir="/scratch/" chk=000282167.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 000282167 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 8 18 6 8 4 7 11 8 10 6 9 12 13 9 19 20 14 21 15 22 16 23 17 24 15 25 26 17 27 28 29 30 31 1.3703 1.4556 1.2999 1.4005 1.4623 1.3592 1.4739 1.3769 1.4582 1.4808 1.3546 1.4669 1.4788 1.4438 1.0998 1.1043 1.3533 1.0918 1.3513 1.087 1.3502 1.0893 1.3482 1.0886 1.452 1.0848 1.0895 1.4606 1.087 1.0905 1.0965 1.0929 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 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 8 6 4 4 7 3 3 8 6 6 9 2 2 5 3 3 9 1 1 2 5 5 7 4 4 14 3 3 15 5 5 16 6 6 17 10 10 15 11 11 14 12 12 17 13 13 16 1 1 1 29 29 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 7 11 11 8 10 10 9 12 12 5 13 13 9 19 19 2 4 4 7 20 20 14 21 21 15 22 22 16 23 23 17 24 24 15 25 25 14 26 26 17 27 27 16 28 28 29 30 31 30 31 31 119.3072 128.7349 126.7274 114.7961 118.1525 123.2443 117.1123 119.5209 123.8112 114.5867 121.0015 126.6681 117.7236 115.423 131.6343 117.1578 110.9942 114.6513 115.08 129.5187 129.4274 117.8181 112.4675 121.2112 116.7926 121.9613 121.0573 117.0444 121.8732 120.5021 117.1953 122.2649 119.1499 117.0876 123.7078 119.5268 122.2623 118.1978 120.7604 121.7102 117.5283 120.2498 122.252 117.4938 120.9918 121.7448 117.2634 101.276 109.979 110.2167 111.7788 111.7503 111.4034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 8 8 8 6 6 7 7 11 11 4 4 11 11 4 4 7 7 3 3 10 10 3 3 8 8 9 9 12 12 6 6 12 12 6 6 9 9 2 2 5 5 3 3 19 19 4 4 21 21 3 3 22 22 5 5 23 23 6 6 24 24 10 10 25 25 12 12 27 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 8 8 18 18 18 6 6 8 8 4 4 4 4 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 2 4 29 30 31 5 13 1 4 8 10 8 10 9 19 9 19 15 22 15 22 1 2 1 2 14 21 14 21 2 13 2 13 7 20 7 20 16 23 16 23 17 24 17 24 5 20 5 20 15 25 15 25 14 26 14 26 17 27 17 27 16 28 16 28 11 26 11 26 13 28 13 28 1.0597 172.1003 -176.1095 65.5284 -57.6793 -2.764 172.0387 -120.278 70.2576 -38.2156 145.8357 148.4911 -27.4576 -2.9268 -177.062 170.1669 -3.9683 20.6431 -161.1467 -153.2627 24.9475 169.4161 -21.1564 -14.7282 154.6993 17.8029 -164.3057 -158.3036 19.5879 -49.1922 135.9015 139.6382 -35.2681 -4.145 -177.475 166.4823 -6.8477 23.6396 -158.5432 -147.8027 30.0145 -149.8657 27.5448 25.5198 -157.0696 56.3518 -130.0306 -129.2365 44.381 0.7114 179.3672 -177.0701 1.5857 -2.7103 177.6792 179.1668 -0.4436 -0.7239 178.4864 -178.4278 0.7825 -2.4125 177.6185 -179.6411 0.3899 -8.6387 170.9876 172.651 -7.7227 -10.779 169.1913 169.9738 -10.0558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8309 LenP2D= 27785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.07D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00591 0.00928 0.01050 0.01233 0.01510 0.01577 0.01633 0.01716 0.01761 0.01837 0.01863 0.01968 0.01976 0.01980 0.01999 0.02028 0.02052 0.02090 0.02167 0.02178 0.02348 0.02356 0.02389 0.02475 0.02888 0.04219 0.10105 0.10607 0.11634 0.13604 0.15695 0.15799 0.15990 0.15996 0.15999 0.16002 0.16013 0.16022 0.16045 0.16067 0.16163 0.16743 0.18731 0.19905 0.21050 0.21929 0.22064 0.22407 0.22741 0.23768 0.24081 0.24575 0.25334 0.29641 0.30925 0.32887 0.33273 0.33732 0.34052 0.34122 0.34223 0.34495 0.34651 0.34730 0.34837 0.34893 0.34958 0.35038 0.35171 0.35247 0.35423 0.36269 0.36460 0.37394 0.38528 0.38852 0.41469 0.45518 0.48879 0.50222 0.51843 0.52140 0.52702 0.54045 0.55320 0.56427 0.67854 RFO step: Lambda=-1.48993022D-06. 1 2 3 0.00191904 0.00000267 0.00000000 0.00000448 0.00000426 0.00000426 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 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 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 2.64230 2.79430 2.67287 2.44552 2.69116 2.81219 2.68775 2.83016 2.67928 2.70546 2.80576 2.68820 2.68917 2.58092 2.07883 2.07935 2.66458 2.06860 2.66396 2.07173 2.66240 2.07308 2.66032 2.06905 2.67275 2.06956 2.07030 2.67565 2.06943 2.07064 2.07841 2.08473 2.08555 2.02835 2.23027 2.16466 2.06218 2.05516 2.12021 2.09807 2.06279 2.16433 2.06626 2.05137 2.15968 2.03386 2.08151 2.24399 1.99712 2.03664 2.08229 1.91968 2.27924 2.25084 1.99981 2.02713 2.10831 2.07500 2.09976 2.12073 2.07123 2.09118 2.12872 2.06546 2.08877 2.11625 2.05749 2.10931 2.08495 2.09669 2.10135 2.09122 2.09341 2.09850 2.08081 2.09870 2.10361 2.09126 2.09151 2.10007 1.82212 1.92603 1.92811 1.94444 1.94715 1.89569 0.02934 3.11045 3.13807 1.04691 -1.04970 1.06932 -2.21031 3.12057 0.05385 0.02873 3.09914 -3.05899 0.01142 0.94871 -2.30977 -2.24656 0.77815 -0.03803 3.11471 -3.12917 0.02357 2.12262 -1.08844 -0.94918 2.12295 0.02470 -3.10096 3.09742 -0.02824 -0.11531 -3.11531 2.97170 -0.02830 -0.92679 2.33187 2.26896 -0.75557 0.05550 -3.10942 -3.13712 -0.01885 -3.02948 0.09423 -0.01943 3.10428 -0.00149 3.02151 -3.02395 -0.00096 -0.03473 3.12836 3.09070 -0.02939 0.02845 -3.12452 -3.12441 0.00581 -0.03399 3.11990 3.13123 0.00194 0.04169 -3.12816 -3.08148 0.03185 0.00837 -3.12182 3.12840 -0.00179 -0.01511 -3.12830 3.11415 0.00096 -0.00025 0.00003 0.00037 0.00047 0.00012 -0.00002 0.00001 0.00013 0.00003 0.00006 0.00010 0.00001 -0.00002 -0.00009 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00012 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00011 -0.00005 -0.00001 0.00006 0.00010 -0.00004 -0.00006 0.00009 -0.00002 -0.00007 -0.00015 0.00016 -0.00001 0.00014 -0.00006 -0.00007 0.00016 0.00004 -0.00020 -0.00002 -0.00004 0.00005 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00007 -0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00004 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00008 0.00005 0.00004 0.00003 0.00002 0.00000 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00009 0.00001 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00005 -0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00006 0.00004 0.00001 0.00000 0.00006 0.00003 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00024 0.00007 -0.00003 0.00030 0.00031 0.00015 0.00001 -0.00003 0.00010 0.00029 0.00020 0.00008 0.00013 0.00012 0.00002 -0.00007 -0.00002 0.00002 0.00005 -0.00012 -0.00001 -0.00006 -0.00003 -0.00001 -0.00009 -0.00005 -0.00007 -0.00014 -0.00005 -0.00006 -0.00004 -0.00010 -0.00005 0.00021 0.00023 -0.00025 0.00025 -0.00002 0.00098 -0.00034 -0.00065 0.00060 0.00004 -0.00060 -0.00006 0.00021 -0.00018 0.00060 -0.00059 0.00006 0.00037 0.00003 -0.00035 -0.00024 -0.00036 0.00058 0.00007 0.00022 -0.00030 -0.00010 0.00020 -0.00010 -0.00005 0.00034 -0.00031 0.00008 0.00035 -0.00043 0.00016 -0.00028 0.00012 -0.00005 -0.00003 0.00009 0.00007 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0.00098 -0.00011 -0.00030 0.00065 0.00045 -0.00435 -0.00277 -0.00223 -0.00064 0.00065 0.00081 -0.00148 -0.00132 -0.00020 -0.00100 0.00181 0.00100 0.00279 0.00223 0.00114 0.00059 0.00246 0.00225 0.00149 0.00128 0.00002 0.00002 0.00023 0.00022 0.00016 0.00040 0.00009 0.00033 0.00056 0.00068 0.00137 0.00149 -0.00079 -0.00020 -0.00023 0.00036 -0.00005 -0.00029 -0.00005 -0.00029 -0.00006 -0.00064 -0.00018 -0.00076 2.64144 2.79446 2.67343 2.44641 2.69144 2.81235 2.68758 2.83047 2.67932 2.70537 2.80623 2.68815 2.68891 2.58046 2.07883 2.07931 2.66469 2.06865 2.66406 2.07165 2.66247 2.07302 2.66042 2.06908 2.67262 2.06956 2.07028 2.67521 2.06943 2.07062 2.07833 2.08465 2.08558 2.02800 2.23000 2.16438 2.06224 2.05539 2.12116 2.09785 2.06210 2.16449 2.06651 2.05106 2.15853 2.03496 2.08137 2.24473 1.99664 2.03647 2.08310 1.92007 2.27811 2.25043 1.99956 2.02777 2.10846 2.07527 2.09935 2.12078 2.07128 2.09107 2.12850 2.06590 2.08854 2.11623 2.05804 2.10876 2.08491 2.09652 2.10156 2.09120 2.09333 2.09860 2.08083 2.09841 2.10388 2.09140 2.09114 2.10031 1.82206 1.92594 1.92790 1.94462 1.94693 1.89606 0.02803 3.11012 3.13707 1.04578 -1.05110 1.07426 -2.20700 3.11874 0.05072 0.02865 3.09977 -3.05949 0.01163 0.94734 -2.31017 -2.24751 0.77816 -0.03827 3.11454 -3.12979 0.02301 2.12310 -1.08674 -0.94942 2.12393 0.02459 -3.10126 3.09806 -0.02778 -0.11966 -3.11808 2.96948 -0.02894 -0.92614 2.33268 2.26748 -0.75688 0.05530 -3.11043 -3.13531 -0.01785 -3.02669 0.09646 -0.01828 3.10486 0.00098 3.02376 -3.02246 0.00032 -0.03471 3.12838 3.09093 -0.02917 0.02861 -3.12412 -3.12432 0.00614 -0.03344 3.12058 3.13260 0.00343 0.04090 -3.12836 -3.08171 0.03221 0.00831 -3.12211 3.12835 -0.00207 -0.01516 -3.12894 3.11397 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000472 0.000070 0.008406 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091434e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 8 18 6 8 4 7 11 8 10 6 9 12 13 9 19 20 14 21 15 22 16 23 17 24 15 25 26 17 27 28 29 30 31 1.3982 1.4787 1.4144 1.2941 1.4241 1.4881 1.4223 1.4977 1.4178 1.4317 1.4847 1.4225 1.423 1.3658 1.1001 1.1003 1.41 1.0947 1.4097 1.0963 1.4089 1.097 1.4078 1.0949 1.4144 1.0952 1.0956 1.4159 1.0951 1.0957 1.0998 1.1032 1.1036 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-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 = 0.0001|-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 = -0.0001|-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 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 8 6 4 4 7 3 3 8 6 6 9 2 2 5 3 3 9 1 1 2 5 5 7 4 4 14 3 3 15 5 5 16 6 6 17 10 10 15 11 11 14 12 12 17 13 13 16 1 1 1 29 29 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 7 11 11 8 10 10 9 12 12 5 13 13 9 19 19 2 4 4 7 20 20 14 21 21 15 22 22 16 23 23 17 24 24 15 25 25 14 26 26 17 27 27 16 28 28 29 30 31 30 31 31 116.2161 127.7852 124.0256 118.154 117.7517 121.479 120.2107 118.1889 124.0071 118.388 117.5347 123.7405 116.5317 119.262 128.5709 114.4263 116.6908 119.3064 109.9898 130.5906 128.9636 114.5808 116.1463 120.7975 118.8886 120.3075 121.5086 118.6727 119.8156 121.9665 118.3424 119.6777 121.2521 117.8855 120.8544 119.4586 120.1312 120.3987 119.818 119.9435 120.2352 119.2216 120.2464 120.5282 119.8202 119.8346 120.3252 104.4 110.3533 110.4724 111.4084 111.5632 108.615 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 8 8 8 8 8 6 6 7 7 11 11 4 4 11 11 4 4 7 7 3 3 10 10 3 3 8 8 9 9 12 12 6 6 12 12 6 6 9 9 2 2 5 5 3 3 19 19 4 4 21 21 3 3 22 22 5 5 23 23 6 6 24 24 10 10 25 25 12 12 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 8 8 18 18 18 6 6 8 8 4 4 4 4 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 2 4 29 30 31 5 13 1 4 8 10 8 10 9 19 9 19 15 22 15 22 1 2 1 2 14 21 14 21 2 13 2 13 7 20 7 20 16 23 16 23 17 24 17 24 5 20 5 20 15 25 15 25 14 26 14 26 17 27 17 27 16 28 16 28 11 26 11 26 13 28 13 1.681 178.2158 179.7982 59.9836 -60.1431 61.2678 -126.6415 178.7957 3.0853 1.6459 177.5674 -175.2673 0.6542 54.3571 -132.3401 -128.7181 44.5846 -2.1787 178.4596 -179.2881 1.3502 121.6172 -62.3628 -54.3841 121.6359 1.4151 -177.6717 177.4691 -1.6177 -6.6066 -178.4939 170.2661 -1.6212 -53.1009 133.6066 130.0017 -43.2908 3.1797 -178.1568 -179.7437 -1.0802 -173.5762 5.3988 -1.1131 177.8619 -0.0851 173.1195 -173.2594 -0.0548 -1.9898 179.242 177.084 -1.6841 1.6299 -179.0217 -179.0156 0.3328 -1.9476 178.7572 179.4063 0.1111 2.3889 -179.2303 -176.5558 1.825 0.4793 -178.8672 179.2441 -0.1024 -0.8656 -179.2383 178.4276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 222.1772999999999 AuxInfo=1/0/N:18,15,16,14,17,11,12,10,13,7,9,3,5,4,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s2s5;s3;s1s2s4;s5s7;s4;s3;s5;s6;s10;s11s14;s12;s13s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332463 0.000000 3.692563 3.101958 0.000000 2.318061 2.512315 1.462332 0.000000 4.069089 2.486248 3.351853 3.554225 0.000000 3.407580 1.299882 3.452972 3.313215 1.480797 0.000000 4.392943 3.291050 1.359215 2.522521 2.530609 3.098901 0.000000 1.370346 1.400547 2.498403 1.376929 3.062505 2.435061 3.118090 0.000000 4.407204 3.144086 2.557299 3.194817 1.354620 2.502034 1.443837 3.263315 0.000000 2.695706 3.765117 2.491636 1.458174 4.946377 4.709616 3.721987 2.449665 4.501851 0.000000 4.767784 4.374936 1.473851 2.473548 4.754673 4.812445 2.431064 3.712469 3.834045 2.815642 0.000000 5.094753 3.634296 4.778377 4.939574 1.466946 2.480385 3.836088 4.317248 2.456408 6.276868 6.165637 0.000000 4.531990 2.380171 4.779037 4.698672 2.501986 1.478841 4.331299 3.734110 3.666552 6.069952 6.034488 2.843441 0.000000 4.029665 4.860801 2.854963 2.450105 5.884040 5.735725 4.145413 3.661473 5.209664 1.353339 2.437497 7.263923 7.075305 0.000000 4.899722 5.085262 2.460361 2.824620 5.802311 5.757958 3.628136 4.150333 4.940739 2.424162 1.351348 7.220576 7.029568 1.451967 0.000000 5.709425 4.034741 5.761733 5.844447 2.446571 2.821429 4.882404 5.017573 3.620800 7.216060 7.135320 1.350219 2.445215 8.252999 8.211984 0.000000 5.510249 3.544421 5.740738 5.747821 2.830666 2.438637 5.053721 4.796934 4.082332 7.138602 7.047157 2.437945 1.348206 8.169795 8.107875 1.460631 0.000000 1.455628 2.667132 4.932845 3.662335 4.516269 3.613059 5.454175 2.439159 5.215088 4.121659 6.075630 5.257858 4.338768 5.432060 6.279776 5.561807 5.210521 0.000000 5.472548 4.270634 2.102813 3.479422 3.284620 3.953982 1.099846 4.183593 2.105279 4.535673 2.577866 4.416415 5.005862 4.693037 3.868718 5.427040 5.629345 6.537507 0.000000 5.278222 4.204730 3.327748 4.057760 2.109693 3.482297 2.126721 4.237502 1.104344 5.225079 4.432886 2.643823 4.516991 5.835236 5.516311 3.910002 4.674594 6.094368 2.388554 0.000000 2.322641 4.037480 3.454587 2.180281 5.393532 5.075485 4.582327 2.663775 5.135923 1.091820 3.906909 6.611999 6.396343 2.141944 3.434765 7.500087 7.433389 3.651619 5.480968 5.845463 0.000000 5.717143 4.988338 2.193286 3.434433 5.095440 5.233878 2.660520 4.558264 4.097393 3.900211 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85938 0.94574 0.88319 1.19867 0.99735 1.25356 0.37673 0.16652 0.43502 1.15948 0.83057 0.86101 0.73054 0.94043 1.01120 1.04711 -0.04635 0.25563 0.28133 1.17441 0.81380 0.76233 0.42121 0.92225 0.90597 0.76155 -0.03740 -0.26084 0.12101 1.17416 0.81392 0.73706 0.46083 0.89732 0.89695 0.87395 -0.02790 -0.09518 0.21566 1.17429 0.81390 0.75444 0.38925 0.90997 0.88895 0.83577 -0.04003 -0.06903 -0.04271 1.17447 0.81380 0.77535 0.43977 0.88613 0.81222 0.84818 0.03664 0.19582 0.11881 1.17424 0.81400 0.73897 0.54654 0.89649 0.92005 0.84482 0.09267 0.18577 0.20444 1.17444 0.81378 0.78229 0.32252 0.91152 0.81949 0.78336 0.14528 0.03598 0.13802 1.17444 0.81385 0.75977 0.56550 0.88872 0.87464 0.82542 0.12261 0.10905 0.18577 1.17439 0.81397 0.75655 0.52505 0.90889 0.92348 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-0.0969 -37.4971 -20.5540 -17.3536 1.0322 4.0094 -0.0249 -25.6389 3.1565 -8.4043 18.1913 -3663.9652 -1314.9750 -414.7713 -55.7173 0.6290 -93.2557 23.7286 4.5872 -23.6133 -964.6066 -751.4037 -309.7795 7.3761 30.7251 -35.9087 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 0 222.1772999999999 AuxInfo=1/0/N:18,15,16,14,17,11,12,10,13,7,9,3,5,4,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s2s5;s3;s1s2s4;s5s7;s4;s3;s5;s6;s10;s11s14;s12;s13s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324056 0.000000 3.502782 3.292466 0.000000 2.372722 2.537676 1.424098 0.000000 4.520435 2.509927 3.227257 3.492133 0.000000 3.681902 1.414420 3.481755 3.135829 1.431667 0.000000 4.045260 3.353411 1.488149 2.571843 2.572946 3.302942 0.000000 1.398246 1.294113 2.549211 1.497656 3.210583 2.432759 3.039399 0.000000 4.450617 3.051335 2.571828 3.301875 1.484744 2.575244 1.365762 3.291981 0.000000 2.893767 3.587794 2.463781 1.417816 4.736495 4.222396 3.855426 2.501855 4.665501 0.000000 4.632250 4.653507 1.422294 2.441802 4.368082 4.742709 2.491715 3.830788 3.663006 2.808800 0.000000 5.903857 3.771484 4.378800 4.766116 1.422535 2.451497 3.667171 4.577624 2.486133 5.904170 5.299831 0.000000 4.618929 2.413265 4.728619 4.235529 2.463017 1.423049 4.666577 3.507690 3.854718 5.059814 5.875357 2.803829 0.000000 4.213968 4.863149 2.856568 2.458776 5.557854 5.294441 4.342656 3.809286 5.334177 1.410037 2.443466 6.589737 6.123337 0.000000 4.930675 5.296595 2.471021 2.831890 5.403097 5.511135 3.805012 4.327311 4.922491 2.439298 1.409706 6.326032 6.479927 1.414357 0.000000 6.526968 4.255730 5.412350 5.541834 2.476021 2.850641 4.927373 5.227011 3.802507 6.514622 6.317120 1.408883 2.443159 7.253112 7.165614 0.000000 5.975971 3.719426 5.551148 5.311797 2.853677 2.466901 5.331142 4.784862 4.336143 6.136533 6.560514 2.436679 1.407781 7.034145 7.225267 1.415893 0.000000 1.478681 2.692444 4.812396 3.747559 5.085221 4.084144 5.076733 2.443012 5.187096 4.294044 6.038741 6.391886 4.787369 5.650747 6.400548 6.866332 6.168613 0.000000 4.708419 4.321819 2.186018 3.390564 3.515142 4.347957 1.100070 3.916506 2.103610 4.563843 2.753085 4.471681 5.722224 4.865900 4.120174 5.812184 6.336465 5.724741 0.000000 5.301053 3.920725 3.511586 4.343917 2.185044 3.401906 2.097746 4.254393 1.100347 5.718474 4.466801 2.741413 4.570385 6.337863 5.807395 4.114385 4.863695 5.894141 2.344775 0.000000 2.715529 3.699938 3.447189 2.169809 5.298984 4.511048 4.736382 2.678823 5.409248 1.094658 3.902744 6.475414 5.153886 2.178145 3.435026 6.925230 6.331804 3.932412 5.488299 6.470939 0.000000 5.548688 5.420550 2.172814 3.432508 4.703247 5.353630 2.665149 4.714774 3.802895 3.904975 1.096313 5.462925 6.511114 3.436582 2.173943 6.584933 7.041582 6.907551 2.579018 4.389959 4.998662 0.000000 6.662263 4.664582 4.715308 5.374816 2.169974 3.440191 3.802594 5.348070 2.653125 6.543765 5.469666 1.097026 3.900749 7.079763 6.605217 2.172307 3.431864 7.216186 4.389364 2.551968 7.230491 5.411115 0.000000 4.489034 2.586255 5.281466 4.512506 3.443133 2.163636 5.404950 3.619363 4.732679 5.135799 6.436316 3.897742 1.094895 6.298878 6.874376 3.441608 2.182122 4.460644 6.469759 5.494426 4.994468 7.189645 4.994375 0.000000 4.914881 5.731881 3.951723 3.449693 6.561185 6.198973 5.437687 4.677908 6.414618 2.176679 3.438729 7.552046 6.898167 1.095164 2.183431 8.114630 7.805357 6.290799 5.937996 7.427340 2.512354 4.344998 8.070700 6.962029 0.000000 5.987493 6.380777 3.458738 3.927415 6.327446 6.527580 4.666320 5.422658 5.799684 3.435075 2.174693 7.139458 7.456519 2.182008 1.095556 7.975189 8.110724 7.462975 4.830457 6.610730 4.345742 2.501654 7.319302 7.873087 2.520194 0.000000 7.621047 5.349797 6.339959 6.561887 3.463804 3.945698 5.804620 6.313915 4.662851 7.499673 7.134759 2.176815 3.438851 8.148826 7.983554 1.095096 2.186142 7.947861 6.614769 4.820786 7.932858 7.300820 2.503675 4.353567 8.986334 8.718127 0.000000 6.768989 4.583301 6.552502 6.215358 3.949378 3.455210 6.411259 5.656113 5.431791 6.909605 7.518344 3.433870 2.171939 7.801055 8.080960 2.184504 1.095735 6.853481 7.425761 5.937459 6.994796 8.026915 4.343019 2.514636 8.485755 8.940423 2.525406 0.000000 2.050622 3.761715 5.500370 4.420666 6.130328 5.165940 5.853345 3.316230 6.111738 4.752274 6.612239 7.462276 5.863222 6.028328 6.850858 7.962524 7.252461 1.099845 6.387461 6.792190 4.280476 7.493085 8.258893 5.476590 6.553774 7.864554 9.045679 7.910912 0.000000 2.130322 2.677807 4.933127 4.118276 4.783582 3.948685 4.865609 2.737880 4.801679 4.945707 6.253490 6.053196 4.739905 6.274782 6.833815 6.605016 6.037273 1.103194 5.437705 5.340667 4.771444 7.001950 6.808640 4.564092 7.029860 7.905778 7.661161 6.775874 1.820018 0.000000 2.132143 2.659270 5.278312 4.102006 5.138863 3.923812 5.599840 2.741049 5.543156 4.537272 6.513971 6.327289 4.303549 5.939459 6.800286 6.575371 5.686927 1.103627 6.382830 6.299848 4.024752 7.429948 7.256911 3.761771 6.510958 7.870966 7.633246 6.233289 1.822052 1.792292 0.000000 0.5994950 0.3510345 0.2765875 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8321 LenP2D= 27799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.06D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.077607215304 -746.167618735362 -0.090011520058 -746.076026016377 0.091592718985 -745.922141689307 0.153884327070 -746.325331333149 -0.403189643841 -746.335201992857 -0.009870659708 -746.353395104192 -0.018193111335 -746.354456320457 -0.001061216265 -746.354546038388 -0.000089717931 -746.354597069689 -0.000051031301 -746.354598544218 -0.000001474528 -746.354684094453 -0.000085550235 -746.354683165764 0.000000928689 -746.354684525642 -0.000001359878 -746.354684501849 0.000000023792 -746.354684798731 -0.000000296882 -746.354684804382 -0.000000005651 -746.354684805667 -0.000000001285 -746.354684805745 -0.000000000078 -746.354684805763 -0.000000000018 -746.354684806 20 7.434316572245e+02 -4.161036615882e+03 1.459083463636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.93414581e-01 -2.76164726e-01 -2.01772242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005866433 -0.005884642 -0.005554029 0.024830845 0.000071025 0.005761382 0.028943874 -0.011194388 0.018288664 0.019152048 0.009876493 -0.002236354 -0.026619538 -0.027275549 -0.008216916 -0.020084218 -0.000144857 0.006286286 -0.025805226 0.022290257 0.000197358 -0.018871362 -0.000249718 0.001450444 0.021246978 0.020262825 -0.009860379 -0.021765236 -0.016226460 -0.007285032 -0.027288038 0.005493480 0.000535591 0.024666921 0.009931460 -0.010604259 0.031419857 -0.000507412 0.008646698 0.018036098 0.018009135 0.002915725 0.023513948 -0.013778636 -0.002774563 -0.022735514 -0.013664221 0.014393224 -0.026059807 0.009744634 -0.014392428 0.006405868 -0.004992461 -0.003121517 0.005614719 0.001850055 -0.003395478 -0.006729405 0.001403612 0.003995731 0.002020461 -0.002302571 0.001889591 0.000443354 0.007648470 0.000596782 -0.002366947 0.005153067 -0.003196116 -0.000153718 -0.004287648 0.002246468 0.005607198 -0.004555455 -0.001744096 0.002677129 0.004140732 0.002611922 -0.004366501 0.002315731 -0.003638402 -0.002084257 -0.002745057 0.003407740 -0.004653341 -0.006296557 -0.000005331 -0.007361676 -0.002360849 -0.001392539 -0.003500946 -0.001724497 0.004193834 0.031419857 0.012414876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.450031101001 -746.450112539412 -0.000081438411 -746.450110448507 0.000002090905 -746.450120310741 -0.000009862234 -746.450120513368 -0.000000202627 -746.450120634526 -0.000000121157 -746.450120887830 -0.000000253304 -746.450120929435 -0.000000041606 -746.450120930336 -0.000000000900 -746.450120930455 -0.000000000120 -746.450120930500 -0.000000000045 -746.450120931 11 7.426521548861e+02 -4.145927671405e+03 1.452072358529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.797341 -13.993038 -10.001216 -9.942220 -9.940602 -9.927299 -9.926275 -9.913881 -9.913753 -9.913350 -9.912180 -9.911882 -9.911443 -9.911170 -9.902704 -9.902604 -9.899334 -9.898323 -0.979136 -0.849566 -0.789055 -0.769412 -0.727012 -0.703147 -0.688888 -0.671479 -0.648132 -0.644138 -0.585797 -0.558950 -0.554995 -0.545037 -0.523029 -0.483800 -0.481306 -0.455293 -0.441465 -0.429364 -0.421410 -0.409377 -0.403117 -0.399865 -0.391155 -0.383930 -0.374398 -0.372010 -0.347544 -0.339702 -0.330243 -0.325033 -0.317135 -0.311902 -0.302902 -0.296526 -0.291979 -0.261755 -0.257646 -0.233203 -0.229924 -0.223801 -0.205148 -0.181583 -0.075777 -0.054465 -0.040027 -0.027916 -0.003505 0.006474 0.054085 0.085977 0.098580 0.101889 0.108992 0.110728 0.129585 0.130365 0.137410 0.140469 0.142530 0.147526 0.155557 0.167154 0.168900 0.178687 0.186722 0.188249 0.197239 0.205040 0.215654 0.223011 0.224640 0.230064 0.238687 0.243930 0.252011 0.259412 0.267425 0.279290 0.281704 0.289775 0.297017 0.303868 0.312257 0.319471 0.325708 0.328945 0.336361 0.339347 0.349161 0.353892 0.364862 0.368977 0.371033 0.372100 0.378079 0.381998 0.389893 0.390027 0.406291 0.409321 0.417093 0.420626 0.424528 0.427903 0.434747 0.441424 0.444020 0.447210 0.459657 0.477025 0.498863 0.508427 0.517713 0.536164 0.541501 0.553626 0.571438 0.582242 0.600428 0.603582 0.619429 0.623063 0.635420 0.638124 0.641536 0.654143 0.679980 0.698410 0.706552 0.748314 0.760815 0.796371 0.797136 0.808444 0.832477 0.834142 0.868290 0.877270 0.914364 0.916634 0.930786 0.937491 0.949799 0.956960 0.992441 0.998752 1.004812 1.020934 1.045196 1.062345 1.074976 1.089784 1.103899 1.124392 1.128860 1.154577 1.186709 1.209458 1.212752 1.259890 1.289238 1.300175 1.316328 1.417358 1.453895 1.471225 1.529019 1.745190 22.262505 22.397839 22.496123 22.514887 22.545860 22.564745 22.566585 22.587517 22.600161 22.668949 22.672132 22.679426 22.711334 22.731834 22.782743 22.788705 31.578351 41.536688 29.116141 22.044210 15.955368 15.955409 15.958457 15.954272 15.953032 15.954328 15.955762 15.954252 15.954357 15.955846 15.955840 15.954543 15.956000 15.954747 15.955883 15.954443 2.482188 2.021437 1.515643 1.592185 1.544445 1.642939 1.606068 1.694035 1.671046 1.670611 1.640460 1.501845 1.609701 1.462751 1.390262 1.249631 1.632895 1.477902 1.269733 1.304837 1.287089 1.227596 1.380201 1.293540 1.244379 1.266645 1.282118 1.318554 1.282217 1.226597 1.068316 1.383576 1.433136 1.319282 1.454601 1.565812 1.931532 1.246819 1.446406 1.237885 1.187690 2.018564 1.261253 1.538766 1.544378 1.511058 1.397639 1.550288 1.853472 1.582338 1.956183 1.534296 1.377445 1.456548 1.574539 1.208612 1.394538 1.158988 1.188602 1.192619 1.150597 1.170766 1.269369 1.703766 1.842053 1.113013 1.467313 1.675575 1.466178 1.307168 1.284902 1.091938 1.140960 1.158569 1.166905 1.185330 1.479379 1.343751 1.273211 1.557065 1.653871 1.378929 1.432223 1.563357 1.582181 1.631895 1.582453 1.622951 1.817663 1.377060 1.720520 1.627958 1.822992 1.892759 1.600007 1.713219 2.176407 1.686098 1.590030 1.636611 1.676538 1.771100 1.909711 1.566062 1.850740 2.201254 2.097289 2.155249 1.822186 2.086723 2.395270 2.073047 1.763196 1.807716 1.937256 2.247175 1.998153 3.093839 1.663732 2.829010 2.066389 2.128296 2.686817 2.124633 2.681399 2.031855 2.196543 2.609903 2.268271 2.726409 2.250180 2.391794 2.501241 2.349571 2.462804 2.576266 2.423920 2.681377 2.747969 2.652169 2.907892 2.880784 3.002726 2.957722 2.848903 2.768030 2.924390 2.985271 2.952689 2.935192 2.891336 2.831864 2.612545 2.716945 2.858502 2.636434 2.649875 2.752550 2.597524 2.650495 2.601007 3.085357 2.733807 2.824560 3.058818 2.999869 3.024088 2.947331 3.880152 5.351899 57.412838 57.407185 57.405157 57.391899 57.404477 57.405566 57.406860 57.402855 57.400348 57.394677 57.395597 57.395946 57.407011 57.392096 57.383329 57.384361 80.068403 105.843666 7.426521548861D+02 PT6207.700S 2018-04-25T05:50:09.000+02:00 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.248463 -0.070955 0.415716 0.053237 0.385205 -0.101202 -0.417990 0.073329 -0.319777 -0.318087 -0.406360 -0.380236 -0.307448 -0.267230 -0.224879 -0.255027 -0.203370 -0.502790 0.220493 0.231083 0.264238 0.234624 0.243204 0.264894 0.229393 0.226262 0.233555 0.234101 0.234193 0.233962 0.246325 0.00000 -9.92730 -9.92628 -9.91388 -9.91375 -9.91335 -9.91218 -9.91188 -9.91144 -9.91117 -9.90270 -9.90260 -9.89933 -9.89832 -0.97914 -0.84957 -0.78905 -0.76941 -0.72701 -0.70315 -0.68889 -0.67148 -0.64813 -0.64414 -0.58580 -0.55895 -0.55499 -0.54504 -0.52303 -0.48380 -0.48131 -0.45529 -0.44146 -0.42936 -0.42141 -0.40938 -0.40312 -0.39986 -0.39116 -0.38393 -0.37440 -0.37201 -0.34754 -0.33970 -0.33024 -0.32503 -0.31713 -0.31190 -0.30290 -0.29653 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85928 0.95199 0.89639 1.18144 1.00485 1.22878 0.37968 0.19267 0.42717 1.15949 0.83058 0.85736 0.75196 0.97223 1.08483 0.94158 -0.06051 0.26885 0.28192 1.17438 0.81384 0.75543 0.47179 0.86482 0.89941 0.82858 0.04242 -0.17016 -0.00548 1.17431 0.81381 0.75230 0.45807 0.86237 0.89564 0.85418 0.05874 -0.13776 0.06193 1.17434 0.81391 0.75210 0.44402 0.87550 0.88362 0.84756 0.03165 -0.14460 0.02217 1.17439 0.81389 0.76254 0.40667 0.85205 0.86603 0.85467 0.07867 0.02110 0.07951 1.17440 0.81402 0.75147 0.54929 0.92250 0.80568 0.87456 0.03541 0.26022 0.13287 1.17446 0.81386 0.78147 0.36648 0.89799 0.82248 0.78674 0.13261 0.09779 0.19183 1.17442 0.81403 0.75436 0.53082 0.92869 0.79312 0.87357 0.06106 0.23744 0.11025 1.17440 0.81398 0.75474 0.55573 0.84484 0.93588 0.82679 0.09892 0.18848 0.16974 1.17439 0.81402 0.75284 0.55302 0.85366 0.91639 0.84134 0.11100 0.19285 0.17954 1.17440 0.81403 0.75323 0.55320 0.85404 0.90348 0.85045 0.10513 0.20221 0.16855 1.17438 0.81403 0.75214 0.54275 0.85052 0.92106 0.84314 0.09969 0.18069 0.17839 1.17441 0.81415 0.75508 0.52833 0.86583 0.89983 0.84141 0.16778 -0.00753 0.19516 1.17442 0.81414 0.75623 0.52914 0.86310 0.91126 0.82817 0.16215 0.06901 0.12774 1.17439 0.81417 0.75185 0.53038 0.87296 0.89528 0.84366 0.17864 0.07283 0.13033 1.17442 0.81416 0.75560 0.53152 0.86308 0.89159 0.84854 0.14487 0.01238 0.18834 1.17437 0.81431 0.75287 0.66895 0.90907 0.77235 0.94643 0.15737 0.11828 0.19226 0.51411 0.26743 0.51441 0.26815 0.51437 0.23222 0.51579 0.23850 0.51629 0.24752 0.51393 0.23964 0.51551 0.25227 0.51575 0.25316 0.51615 0.25617 0.51610 0.25644 0.51367 0.25767 0.50967 0.25034 0.50968 0.25666 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.254652 -0.088299 0.324973 0.206412 0.299733 0.090473 -0.320418 -0.065705 -0.277778 -0.363478 -0.389043 -0.378722 -0.356790 -0.234451 -0.235379 -0.264494 -0.224503 -0.506263 0.218460 0.217435 0.253406 0.245710 0.236190 0.246432 0.232223 0.231082 0.227676 0.227465 0.228661 0.239986 0.233658 0.00000 2.39902547e-01 1.11475877e-01 4.11328363e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6098 0.2833 0.1045 0.6805 -98.5952 -90.4523 -100.2069 0.7280 1.5176 -3.7337 -2.1771 5.9659 -3.7888 0.7280 1.5176 -3.7337 -6.3453 -15.2776 -17.5939 2.9542 33.6258 39.7617 -4.3254 -1.7845 -19.8596 3.4947 -3257.3397 -1521.0147 -769.0852 40.4910 73.8003 27.5896 -32.8345 62.9265 -90.0399 -778.5775 -619.9115 -375.6615 -28.4610 14.0280 13.6627 0 -746.4501209 9.118E-9 1.344E-4 -1.6186077,4.4354646,-2.816857,0.5412209,1.1283295,-2.775902 C01 [X(C16H13N1O1)] 0.2399025 0.1114759 0.0411328 @ -0.000051539 0.000243905 0.000103351 -0.000251445 0.000048589 -0.000345304 0.000110687 0.000153512 -0.000123385 -0.000092598 0.000108052 -0.000057761 -0.000093483 -0.000097167 -0.000086089 -0.000269275 0.000111673 0.000417694 -0.000179606 -0.000020144 0.000219899 0.000609551 -0.000674378 -0.000014250 0.000215880 0.000086979 -0.000136611 0.000001228 -0.000006139 -0.000012859 0.000033714 -0.000000222 0.000014557 -0.000036739 0.000062537 -0.000034807 0.000030681 0.000062332 0.000015313 0.000018963 -0.000013868 0.000016059 -0.000015605 0.000024676 -0.000031550 0.000074361 -0.000111299 0.000049937 -0.000008762 0.000091398 -0.000095246 -0.000076361 -0.000014592 -0.000057086 -0.000008051 0.000004957 0.000010558 -0.000045927 -0.000033565 -0.000014336 0.000019799 0.000007163 0.000021615 0.000009434 -0.000027087 0.000005210 0.000000768 -0.000004293 0.000048037 -0.000035608 0.000020513 0.000049461 -0.000006357 -0.000003321 -0.000013408 -0.000011476 -0.000001113 -0.000006688 -0.000004628 -0.000000733 -0.000024318 0.000022234 -0.000005411 0.000005465 -0.000021121 0.000002826 0.000029037 0.000029610 0.000003646 0.000022165 0.000031669 -0.000019423 0.000025338 222.1772999999999 AuxInfo=1/0/N:18,15,16,14,17,11,12,10,13,7,9,3,5,4,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s2s5;s3;s1s2s4;s5s7;s4;s3;s5;s6;s10;s11s14;s12;s13s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000282167 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,15,16,14,17,11,12,10,13,7,9,3,5,4,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s2s5;s3;s1s2s4;s5s7;s4;s3;s5;s6;s10;s11s14;s12;s13s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10233.inp" -scrdir="/scratch/" chk=000282167-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 000282167 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000711 0.000131 0.012430 0.004581 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.897948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.7530537182 206 484 206 62 62 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 31 31 31 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 0 222.1772999999999 AuxInfo=1/0/N:18,15,16,14,17,11,12,10,13,7,9,3,5,4,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s2s5;s3;s1s2s4;s5s7;s4;s3;s5;s6;s10;s11s14;s12;s13s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324057 0.000000 3.502782 3.292466 0.000000 2.372721 2.537676 1.424099 0.000000 4.520435 2.509926 3.227257 3.492133 0.000000 3.681902 1.414420 3.481754 3.135829 1.431667 0.000000 4.045259 3.353411 1.488149 2.571844 2.572946 3.302941 0.000000 1.398246 1.294113 2.549212 1.497656 3.210582 2.432758 3.039399 0.000000 4.450617 3.051334 2.571828 3.301875 1.484744 2.575243 1.365762 3.291981 0.000000 2.893767 3.587794 2.463781 1.417815 4.736495 4.222395 3.855426 2.501855 4.665501 0.000000 4.632251 4.653508 1.422294 2.441803 4.368082 4.742709 2.491716 3.830789 3.663006 2.808800 0.000000 5.903857 3.771483 4.378799 4.766116 1.422534 2.451496 3.667170 4.577623 2.486132 5.904169 5.299831 0.000000 4.618930 2.413265 4.728619 4.235529 2.463017 1.423050 4.666577 3.507690 3.854718 5.059814 5.875357 2.803828 0.000000 4.213967 4.863149 2.856568 2.458776 5.557854 5.294441 4.342656 3.809286 5.334177 1.410037 2.443466 6.589737 6.123338 0.000000 4.930674 5.296595 2.471020 2.831890 5.403097 5.511135 3.805012 4.327311 4.922491 2.439298 1.409706 6.326032 6.479927 1.414357 0.000000 6.526968 4.255730 5.412350 5.541834 2.476022 2.850641 4.927373 5.227011 3.802506 6.514622 6.317120 1.408884 2.443158 7.253113 7.165614 0.000000 5.975970 3.719426 5.551148 5.311796 2.853677 2.466900 5.331141 4.784861 4.336142 6.136532 6.560514 2.436679 1.407780 7.034145 7.225266 1.415893 0.000000 1.478681 2.692444 4.812397 3.747559 5.085221 4.084145 5.076732 2.443012 5.187096 4.294044 6.038741 6.391886 4.787370 5.650746 6.400548 6.866333 6.168613 0.000000 4.708418 4.321818 2.186017 3.390564 3.515142 4.347956 1.100070 3.916506 2.103610 4.563842 2.753085 4.471680 5.722224 4.865899 4.120174 5.812184 6.336464 5.724741 0.000000 5.301053 3.920725 3.511586 4.343918 2.185044 3.401906 2.097746 4.254393 1.100347 5.718473 4.466801 2.741413 4.570385 6.337863 5.807395 4.114386 4.863695 5.894141 2.344775 0.000000 2.715528 3.699938 3.447189 2.169809 5.298984 4.511048 4.736382 2.678824 5.409248 1.094658 3.902745 6.475414 5.153887 2.178145 3.435026 6.925231 6.331805 3.932413 5.488298 6.470939 0.000000 5.548688 5.420550 2.172814 3.432509 4.703248 5.353629 2.665149 4.714774 3.802895 3.904975 1.096312 5.462925 6.511114 3.436582 2.173943 6.584934 7.041582 6.907552 2.579017 4.389959 4.998662 0.000000 6.662263 4.664583 4.715309 5.374817 2.169975 3.440191 3.802594 5.348070 2.653125 6.543765 5.469666 1.097027 3.900749 7.079764 6.605217 2.172307 3.431864 7.216186 4.389364 2.551968 7.230492 5.411115 0.000000 4.489034 2.586255 5.281466 4.512506 3.443133 2.163636 5.404949 3.619362 4.732678 5.135799 6.436316 3.897741 1.094895 6.298878 6.874376 3.441608 2.182121 4.460644 6.469758 5.494426 4.994469 7.189645 4.994375 0.000000 4.914881 5.731881 3.951723 3.449693 6.561185 6.198973 5.437687 4.677908 6.414618 2.176680 3.438729 7.552046 6.898168 1.095165 2.183432 8.114630 7.805357 6.290798 5.937996 7.427340 2.512354 4.344998 8.070701 6.962030 0.000000 5.987493 6.380778 3.458737 3.927415 6.327446 6.527579 4.666319 5.422658 5.799684 3.435075 2.174692 7.139458 7.456519 2.182008 1.095556 7.975189 8.110723 7.462975 4.830456 6.610729 4.345742 2.501653 7.319302 7.873086 2.520194 0.000000 7.621047 5.349798 6.339959 6.561888 3.463804 3.945698 5.804621 6.313916 4.662851 7.499673 7.134759 2.176816 3.438851 8.148827 7.983554 1.095096 2.186143 7.947862 6.614770 4.820786 7.932859 7.300821 2.503675 4.353567 8.986335 8.718127 0.000000 6.768989 4.583300 6.552502 6.215358 3.949377 3.455210 6.411258 5.656112 5.431790 6.909604 7.518345 3.433870 2.171938 7.801054 8.080959 2.184504 1.095736 6.853481 7.425761 5.937459 6.994796 8.026915 4.343020 2.514635 8.485755 8.940422 2.525407 0.000000 2.050622 3.761714 5.500370 4.420665 6.130328 5.165939 5.853344 3.316229 6.111737 4.752273 6.612239 7.462275 5.863222 6.028328 6.850857 7.962524 7.252460 1.099844 6.387460 6.792189 4.280475 7.493085 8.258894 5.476590 6.553773 7.864553 9.045679 7.910911 0.000000 2.130322 2.677806 4.933127 4.118275 4.783582 3.948685 4.865608 2.737880 4.801679 4.945707 6.253490 6.053195 4.739906 6.274781 6.833814 6.605016 6.037272 1.103194 5.437705 5.340666 4.771443 7.001950 6.808641 4.564091 7.029859 7.905777 7.661161 6.775874 1.820018 0.000000 2.132143 2.659270 5.278313 4.102006 5.138863 3.923812 5.599840 2.741048 5.543155 4.537272 6.513971 6.327289 4.303550 5.939459 6.800286 6.575372 5.686927 1.103628 6.382829 6.299848 4.024752 7.429949 7.256912 3.761771 6.510957 7.870966 7.633247 6.233289 1.822052 1.792292 0.000000 C16H13NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,15,16,14,17,11,12,10,13,7,9,3,5,4,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s2s5;s3;s1s2s4;s5s7;s4;s3;s5;s6;s10;s11s14;s12;s13s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5994951 0.3510345 0.2765875 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= 9045 NPrTT= 46777 LenC2= 8321 LenP2D= 27799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.06D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.216501713893 -746.270871647030 -0.054369933136 -746.389048855283 -0.118177208253 -745.887845445358 0.501203409924 -746.394343947538 -0.506498502180 -746.448831237809 -0.054487290271 -746.450062938622 -0.001231700812 -746.450142667824 -0.000079729202 -746.450147572339 -0.000004904515 -746.450150845948 -0.000003273609 -746.450145067314 0.000005778634 -746.450146202553 -0.000001135239 -746.450145735866 0.000000466687 -746.450146285182 -0.000000549316 -746.450146291806 -0.000000006624 -746.450146293294 -0.000000001488 -746.450146293489 -0.000000000195 -746.450146293512 -0.000000000023 -746.450146294 18 7.426520043773e+02 -4.145927000290e+03 1.452071795901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747174. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.30D-15 1.04D-09 XBig12= 5.97D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 1.42D+02 2.47D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 6.67D-01 6.60D-02. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 7.22D-04 1.83D-03. 71 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 9.89D-08 2.63D-05. 11 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 9.33D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 2.69D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.858 3.493 178.324 -0.297 -17.066 140.433 462.711 14.008 345.392 -1.355 -58.272 277.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2112.600S 2018-04-25T05:59:05.000+02:00 -18.79734 -13.99305 -10.00123 -9.94222 -9.94060 -9.92731 -9.92628 -9.91387 -9.91376 -9.91336 -9.91221 -9.91189 -9.91148 -9.91118 -9.90270 -9.90260 -9.89933 -9.89832 -0.97914 -0.84957 -0.78907 -0.76940 -0.72702 -0.70315 -0.68889 -0.67149 -0.64814 -0.64414 -0.58580 -0.55896 -0.55500 -0.54504 -0.52303 -0.48380 -0.48131 -0.45530 -0.44147 -0.42937 -0.42141 -0.40938 -0.40312 -0.39987 -0.39116 -0.38394 -0.37440 -0.37201 -0.34755 -0.33971 -0.33024 -0.32504 -0.31714 -0.31191 -0.30290 -0.29653 -0.29198 -0.26177 -0.25766 -0.23321 -0.22993 -0.22381 -0.20516 -0.18159 -0.07578 -0.05448 -0.04003 -0.02793 -0.00351 0.00646 0.05408 0.08597 0.09859 0.10188 0.10898 0.11075 0.12958 0.13036 0.13740 0.14047 0.14253 0.14752 0.15556 0.16715 0.16889 0.17869 0.18670 0.18825 0.19724 0.20503 0.21564 0.22294 0.22463 0.23005 0.23868 0.24391 0.25200 0.25935 0.26742 0.27926 0.28168 0.28977 0.29698 0.30384 0.31224 0.31949 0.32571 0.32889 0.33637 0.33938 0.34914 0.35389 0.36486 0.36900 0.37100 0.37210 0.37804 0.38201 0.38988 0.39004 0.40634 0.40938 0.41710 0.42061 0.42456 0.42790 0.43477 0.44141 0.44402 0.44722 0.45967 0.47703 0.49885 0.50839 0.51771 0.53617 0.54147 0.55363 0.57148 0.58221 0.60043 0.60363 0.61940 0.62301 0.63544 0.63812 0.64151 0.65413 0.67995 0.69841 0.70657 0.74833 0.76081 0.79641 0.79710 0.80846 0.83250 0.83417 0.86828 0.87729 0.91437 0.91663 0.93077 0.93748 0.94979 0.95694 0.99243 0.99875 1.00479 1.02092 1.04524 1.06232 1.07497 1.08976 1.10382 1.12439 1.12887 1.15462 1.18668 1.20945 1.21275 1.25995 1.28924 1.30017 1.31636 1.41736 1.45390 1.47123 1.52903 1.74520 22.26250 22.39784 22.49611 22.51489 22.54585 22.56474 22.56658 22.58752 22.60016 22.66895 22.67213 22.67943 22.71132 22.73181 22.78274 22.78870 31.57834 41.53669 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.254667 -0.088318 0.325258 0.206222 0.299758 0.090320 -0.320400 -0.065655 -0.277806 -0.363601 -0.389190 -0.378709 -0.356564 -0.234475 -0.235308 -0.264475 -0.224603 -0.506252 0.218490 0.217458 0.253440 0.245745 0.236181 0.246382 0.232249 0.231061 0.227646 0.227503 0.228662 0.239981 0.233665 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 O N C C C C C C C C C C C C C C C C -0.254667 -0.088318 0.325258 0.206222 0.299758 0.090320 -0.101911 -0.065655 -0.060348 -0.110161 -0.143444 -0.142527 -0.110182 -0.002225 -0.004247 -0.036829 0.002900 0.196056 0.00000 2.29363862e-01 -1.33521965e-01 -3.54961086e-02 2.39857608e+02 3.49269568e+00 1.78323649e+02 -2.97003098e-01 -1.70656245e+01 1.40433449e+02 -13.3814 -4.4768 -0.0007 0.0000 0.0004 10.7094 42.0931 74.5223 79.3251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.0819 74.4919 79.3137 124.3486 135.4921 140.0947 171.8103 204.6524 233.4863 269.0354 290.7950 351.6624 365.1066 375.3584 414.5125 449.7807 491.6146 511.1508 536.2458 546.8582 566.6344 574.5349 641.7867 654.9394 680.3162 689.6241 705.3417 757.3464 761.4834 768.1822 776.9604 786.6316 839.8759 870.3177 883.0942 889.5155 924.6347 946.1289 958.1079 968.7868 978.3790 991.3863 1034.8569 1040.7017 1063.6973 1099.0230 1111.0730 1122.0477 1144.1651 1157.2193 1169.3333 1175.7384 1208.0259 1226.4749 1247.1766 1256.8046 1271.4920 1282.0825 1369.6498 1374.4696 1392.7653 1415.1615 1423.7414 1438.7348 1445.1329 1464.4759 1475.3053 1485.5449 1568.1400 1582.2642 1600.8085 1602.6109 1653.6236 1675.5558 2997.8440 3074.4213 3097.8192 3103.3215 3118.8983 3125.1031 3131.7863 3138.2837 3139.1949 3150.6329 3151.7856 3165.6275 3167.9540 4.9629 3.8204 4.0570 3.8197 2.4858 2.8147 1.5260 4.0259 4.2152 4.1647 4.8251 4.9860 4.9160 3.6456 4.8337 3.2891 4.1514 4.8005 4.7932 5.0113 3.9284 4.2427 6.1375 6.1247 4.6488 4.1336 2.1122 2.3421 2.0711 1.5680 3.7296 2.0918 2.8730 1.6350 2.0474 2.9875 6.5260 1.4065 1.4309 1.3073 1.3192 1.3390 2.7063 2.3207 4.3995 2.1369 1.2720 1.8895 1.4737 1.9188 1.0707 1.0651 2.1571 2.8340 1.6030 2.2657 1.6281 1.5565 7.8578 6.7996 1.5658 1.6400 1.3876 2.2487 1.0529 1.0838 2.4609 2.6410 6.8546 7.2409 6.1163 6.2441 8.7219 11.6169 1.0290 1.0825 1.1036 1.0945 1.0870 1.0863 1.0881 1.0892 1.1049 1.0937 1.0944 1.1006 1.1006 0.0052 0.0125 0.0150 0.0348 0.0269 0.0325 0.0265 0.0993 0.1354 0.1776 0.2404 0.3633 0.3861 0.3026 0.4893 0.3920 0.5911 0.7390 0.8121 0.8830 0.7431 0.8251 1.4894 1.5479 1.2677 1.1583 0.6191 0.7915 0.7076 0.5452 1.3265 0.7626 1.1940 0.7297 0.9407 1.3927 3.2873 0.7418 0.7739 0.7229 0.7440 0.7754 1.7076 1.4809 2.9328 1.5207 0.9252 1.4016 1.1366 1.5139 0.8625 0.8674 1.8547 2.5117 1.4690 2.1086 1.5508 1.5074 8.6850 7.5685 1.7895 1.9351 1.6572 2.7425 1.2955 1.3694 3.1558 3.4340 9.9312 10.6807 9.2346 9.4488 14.0519 19.2158 5.4485 6.0285 6.2400 6.2103 6.2300 6.2506 6.2881 6.3202 6.4152 6.3967 6.4055 6.4984 6.5079 0.0543 1.8934 0.1197 2.0702 2.8696 1.5482 0.3934 2.5054 4.6568 4.9725 0.5200 2.6313 3.1011 4.0874 10.5496 14.1514 1.6582 1.8742 0.6611 0.5569 0.7016 4.2252 10.3025 7.2291 4.0230 8.4853 7.1512 34.2012 33.4650 62.1284 28.6213 40.8172 14.8903 1.4374 3.2169 1.0848 6.1836 2.6839 2.6641 1.4056 0.0394 0.1495 22.0727 8.2405 115.3531 5.6807 0.3212 39.3361 30.4360 12.2495 0.2878 0.7926 2.7712 58.9501 22.7081 109.9618 18.3522 18.8738 1.4067 2.9009 1.5960 14.5444 8.6420 11.8752 14.4413 31.9592 13.0707 24.6921 5.7658 5.8491 18.6773 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