Gaussian 09 GINC-KIMIK2072 CBGUSER 000190096 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,19,17,16,15,18,14,13,10,11,9,8,7,5,4,12,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s3s6;s8s10;s9s11;s7;s8;s9;s12;s16s18;s15;s17s20;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7109.inp" -scrdir="/scratch/" chk=000190096.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 000190096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 3 3 12 5 6 11 7 10 8 12 9 15 13 16 14 17 13 22 14 23 18 24 25 20 26 19 27 21 28 19 29 30 21 31 32 1.2157 1.2203 1.491 1.4063 1.4549 1.4405 1.4511 1.441 1.422 1.4281 1.4149 1.4265 1.4403 1.4233 1.4382 1.4254 1.3592 1.0931 1.3626 1.0899 1.3851 1.0902 1.0911 1.3768 1.0914 1.378 1.0916 1.3765 1.0895 1.4123 1.0935 1.09 1.4195 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 13 7 7 14 5 5 13 4 4 14 3 3 6 8 8 10 9 9 11 7 7 20 8 8 19 9 9 21 12 12 19 16 16 18 15 15 21 17 17 20 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 19 19 19 20 20 20 21 21 21 2 12 12 6 11 11 7 10 10 8 12 12 9 15 15 13 16 16 14 17 17 13 22 22 14 23 23 6 18 18 10 24 24 11 25 25 20 26 26 19 27 27 21 28 28 19 29 29 18 30 30 21 31 31 20 32 32 125.2422 117.4162 117.317 119.2888 118.2081 122.4332 120.3574 119.5968 120.0113 118.5415 125.6499 115.8071 119.2696 122.2696 118.4594 119.6214 120.8162 119.5444 119.0421 119.8918 121.058 121.0376 118.2116 120.7236 121.5205 119.775 118.6256 122.0671 115.1837 122.62 120.6072 118.2144 121.1645 120.9615 118.3103 120.7255 120.8641 118.973 120.1617 120.7895 118.8042 120.4063 120.3525 118.8748 120.7724 119.7969 120.9024 119.2924 119.4994 121.1741 119.31 120.3738 120.6352 118.9909 120.0572 120.8334 119.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 1 1 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 10 10 4 4 7 7 4 4 12 12 4 4 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 13 13 7 7 17 17 7 7 14 14 5 5 22 22 4 4 23 23 3 3 6 6 7 7 26 26 8 8 27 27 9 9 28 28 12 12 29 29 15 15 31 31 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 12 12 12 12 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 6 18 6 18 7 10 7 10 8 12 8 12 14 23 14 23 9 15 9 15 13 22 13 22 13 16 13 16 3 18 3 18 14 17 14 17 20 26 20 26 10 24 10 24 19 27 19 27 11 25 11 25 21 28 21 28 8 24 8 24 9 25 9 25 19 29 19 29 21 31 21 31 18 30 18 30 20 32 20 32 16 30 16 30 17 32 17 32 -66.9279 109.0404 114.7789 -69.2528 -173.6657 8.4713 9.3001 -168.5629 -13.6447 165.9038 163.2586 -17.1929 -7.3713 169.3533 175.6935 -7.5819 -4.8572 174.7107 172.9969 -7.4352 0.9834 179.0966 -176.8871 1.2261 9.5815 -171.9693 -170.0109 8.4383 -12.9738 171.3586 166.5856 -9.082 -1.8028 179.2193 178.6127 -0.3651 -179.1719 0.4402 0.3994 -179.9886 -0.2664 178.3922 -178.7354 -0.0769 -2.6449 177.4267 175.8055 -4.1229 3.8463 -175.5597 -177.1881 3.4059 0.107 -179.7012 -178.8498 1.3419 -5.1815 176.1999 176.7525 -1.866 0.7742 -179.8342 -175.987 3.4047 -172.2296 6.7181 3.7139 -177.3384 -0.1703 179.7042 -179.7777 0.0967 -3.154 178.3296 176.7733 -1.7431 0.1295 -179.8306 179.9341 -0.026 2.6607 -178.795 -176.304 2.2403 -0.0989 179.8619 -179.9754 -0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9813 LenP2D= 32531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.01453 0.01598 0.01615 0.01642 0.01667 0.01673 0.01722 0.01737 0.01769 0.01818 0.01953 0.01962 0.01974 0.02005 0.02030 0.02051 0.02069 0.02077 0.02083 0.02108 0.02132 0.02158 0.02194 0.02201 0.02248 0.02258 0.02770 0.09399 0.15185 0.15508 0.15967 0.15987 0.15996 0.16000 0.16000 0.16001 0.16028 0.16055 0.16172 0.21979 0.22030 0.22307 0.22578 0.22656 0.23174 0.24046 0.24227 0.24427 0.24573 0.24811 0.24942 0.26145 0.27246 0.30032 0.32682 0.34387 0.34508 0.34631 0.34690 0.34739 0.34786 0.34814 0.34867 0.34896 0.34902 0.34959 0.36272 0.37326 0.37665 0.38301 0.38970 0.39301 0.39423 0.39498 0.40955 0.41324 0.42110 0.42789 0.43611 0.44995 0.46613 0.47869 0.48782 0.49530 0.51100 0.51214 0.57107 0.70896 0.96085 RFO step: Lambda=-3.47701380D-07. 1 2 3 0.00117505 0.00000103 0.00000000 0.00000091 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.43881 2.44521 2.80831 2.71779 2.76505 2.72872 2.76433 2.72309 2.73638 2.72000 2.72626 2.70585 2.71772 2.70199 2.71825 2.70186 2.61172 2.06493 2.61425 2.06070 2.65167 2.07048 2.07094 2.64631 2.06681 2.64036 2.07084 2.64182 2.07148 2.67995 2.06660 2.06710 2.69468 2.07003 2.06963 2.16542 2.05881 2.05683 2.08344 2.06373 2.13431 2.09718 2.07924 2.10595 2.07403 2.20283 2.00572 2.08054 2.14731 2.05534 2.08171 2.11357 2.08790 2.07611 2.09564 2.11121 2.11919 2.08870 2.07395 2.12266 2.10200 2.05739 2.14778 1.97859 2.15070 2.11301 2.06676 2.10338 2.11957 2.07168 2.09193 2.11750 2.10017 2.06541 2.11569 2.06615 2.10134 2.10819 2.07191 2.10309 2.09406 2.07454 2.11354 2.07730 2.11283 2.09209 2.10327 2.09039 2.08952 2.08643 2.10268 2.09407 -0.80385 2.22240 2.40478 -0.85216 -3.07970 0.10494 0.12297 -2.97557 -0.19340 2.98749 2.88454 -0.21775 -0.08138 3.00794 3.12318 -0.07069 -0.07320 3.06675 3.02468 -0.11856 0.03480 3.12005 -3.06352 0.02173 0.14556 -2.99954 -3.03099 0.10710 -0.31147 2.95676 2.86809 -0.14687 -0.02076 -3.13935 3.12239 0.00380 -3.13863 -0.01306 0.00134 3.12691 -0.00782 3.12376 3.13722 -0.01438 -0.00399 3.13359 3.13409 -0.01151 0.06445 -3.07454 -3.10035 0.04384 -0.00544 3.13933 -3.12356 0.02121 -0.08469 3.06712 3.11278 -0.01859 -0.01291 3.12606 -3.10351 0.03545 -2.94503 0.14805 0.08100 -3.10911 -0.00497 3.13265 -3.13084 0.00678 -0.06932 3.11944 3.07636 -0.01806 0.00184 -3.13693 3.14020 0.00143 0.03246 3.12745 -3.05952 0.03548 0.00335 -3.14105 -3.13427 0.00452 0.00016 0.00029 0.00000 0.00000 0.00008 0.00004 -0.00005 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00010 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00004 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00014 -0.00005 -0.00010 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00004 0.00007 -0.00005 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00008 -0.00008 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00064 0.00051 0.00057 0.00043 -0.00006 -0.00003 -0.00001 0.00002 -0.00011 -0.00005 -0.00016 -0.00010 0.00003 -0.00005 0.00009 0.00000 0.00000 -0.00002 -0.00003 -0.00005 0.00013 0.00008 0.00016 0.00011 0.00016 0.00017 0.00010 0.00011 -0.00032 -0.00018 -0.00026 -0.00012 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00008 -0.00007 -0.00008 0.00001 0.00004 0.00002 0.00004 0.00004 0.00006 0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00008 -0.00007 -0.00003 -0.00002 -0.00005 -0.00007 0.00003 0.00001 0.00015 0.00010 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00011 -0.00007 -0.00014 -0.00010 0.00001 0.00002 0.00000 0.00000 0.00010 0.00005 0.00016 0.00011 0.00001 0.00000 0.00001 0.00000 0.00022 0.00037 0.00004 0.00001 0.00029 0.00012 -0.00012 -0.00001 -0.00012 0.00015 0.00005 -0.00007 -0.00003 0.00007 0.00001 0.00000 0.00005 0.00003 0.00002 0.00000 -0.00024 0.00006 0.00000 0.00009 0.00003 0.00001 0.00001 0.00009 0.00005 0.00000 0.00008 0.00004 -0.00001 0.00004 0.00003 0.00039 -0.00010 -0.00031 -0.00007 0.00018 -0.00010 -0.00011 -0.00006 0.00015 0.00008 -0.00004 0.00000 -0.00003 -0.00004 0.00007 -0.00014 -0.00007 0.00021 0.00016 -0.00007 -0.00009 -0.00001 0.00021 -0.00018 -0.00011 -0.00034 0.00043 -0.00011 0.00002 0.00007 0.00014 -0.00008 -0.00006 -0.00010 -0.00012 0.00022 -0.00001 -0.00001 0.00002 -0.00004 0.00022 -0.00018 0.00005 -0.00001 -0.00004 -0.00010 0.00008 0.00000 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-0.00086 -0.00037 -0.00004 0.00017 -0.00002 0.00019 0.00003 -0.00003 0.00001 -0.00005 -0.00027 -0.00016 -0.00069 -0.00058 -0.00006 -0.00027 0.00054 0.00033 0.00000 -0.00056 -0.00030 -0.00086 -0.00011 -0.00013 -0.00006 -0.00008 0.00005 -0.00018 -0.00045 -0.00067 0.00006 0.00000 0.00012 0.00005 0.00047 0.00069 0.00105 0.00127 -0.00002 0.00004 0.00000 0.00006 2.43900 2.44555 2.80831 2.71777 2.76533 2.72886 2.76420 2.72309 2.73623 2.72020 2.72629 2.70578 2.71770 2.70207 2.71828 2.70186 2.61177 2.06497 2.61427 2.06071 2.65145 2.07054 2.07095 2.64640 2.06685 2.64039 2.07085 2.64193 2.07153 2.67994 2.06669 2.06715 2.69468 2.07007 2.06966 2.16576 2.05873 2.05656 2.08338 2.06394 2.13419 2.09707 2.07918 2.10610 2.07410 2.20273 2.00579 2.08051 2.14724 2.05544 2.08157 2.11347 2.08815 2.07628 2.09555 2.11112 2.11917 2.08889 2.07381 2.12253 2.10162 2.05787 2.14766 1.97869 2.15069 2.11315 2.06666 2.10333 2.11946 2.07155 2.09218 2.11747 2.10014 2.06546 2.11564 2.06638 2.10116 2.10823 2.07190 2.10305 2.09398 2.07457 2.11357 2.07742 2.11280 2.09202 2.10326 2.09044 2.08947 2.08640 2.10273 2.09405 -0.80166 2.22430 2.40712 -0.85010 -3.07943 0.10568 0.12304 -2.97504 -0.19404 2.98582 2.88413 -0.21920 -0.08134 3.00739 3.12300 -0.07145 -0.07335 3.06689 3.02404 -0.11890 0.03448 3.12015 -3.06336 0.02230 0.14563 -2.99956 -3.03001 0.10799 -0.31117 2.95737 2.86738 -0.14726 -0.02062 -3.13923 3.12225 0.00364 -3.13872 -0.01321 0.00154 3.12705 -0.00744 3.12404 3.13769 -0.01401 -0.00476 3.13331 3.13323 -0.01189 0.06441 -3.07437 -3.10037 0.04403 -0.00541 3.13931 -3.12355 0.02116 -0.08496 3.06696 3.11209 -0.01918 -0.01297 3.12578 -3.10297 0.03578 -2.94503 0.14749 0.08070 -3.10997 -0.00507 3.13252 -3.13090 0.00670 -0.06927 3.11927 3.07591 -0.01874 0.00191 -3.13693 3.14032 0.00149 0.03293 3.12815 -3.05847 0.03675 0.00333 -3.14101 -3.13427 0.00458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000035 0.006703 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.320171e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 3 3 12 5 6 11 7 10 8 12 9 15 13 16 14 17 13 22 14 23 18 24 25 20 26 19 27 21 28 19 29 30 21 31 32 1.2906 1.2939 1.4861 1.4382 1.4632 1.444 1.4628 1.441 1.448 1.4394 1.4427 1.4319 1.4382 1.4298 1.4384 1.4298 1.3821 1.0927 1.3834 1.0905 1.4032 1.0956 1.0959 1.4004 1.0937 1.3972 1.0958 1.398 1.0962 1.4182 1.0936 1.0939 1.426 1.0954 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0003|-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 = -0.0001|-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 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 1 1 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 13 7 7 14 5 5 13 4 4 14 3 3 6 8 8 10 9 9 11 7 7 20 8 8 19 9 9 21 12 12 19 16 16 18 15 15 21 17 17 20 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 19 19 19 20 20 20 21 21 21 2 12 12 6 11 11 7 10 10 8 12 12 9 15 15 13 16 16 14 17 17 13 22 22 14 23 23 6 18 18 10 24 24 11 25 25 20 26 26 19 27 27 21 28 28 19 29 29 18 30 30 21 31 31 20 32 32 124.0697 117.9614 117.8475 119.3725 118.2432 122.2872 120.1597 119.1316 120.6621 118.8334 126.2126 114.9195 119.206 123.0317 117.7623 119.2733 121.0984 119.628 118.9521 120.0711 120.9634 121.4209 119.6734 118.8287 121.6194 120.4356 117.88 123.0585 113.3649 123.2258 121.0665 118.4164 120.5145 121.4426 118.6983 119.8589 121.3236 120.3311 118.339 121.2203 118.3817 120.3976 120.7902 118.7115 120.498 119.9805 118.8626 121.0972 119.0207 121.0564 119.8679 120.5083 119.7704 119.7209 119.5435 120.475 119.9814 -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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 1 1 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 10 10 4 4 7 7 4 4 12 12 4 4 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 13 13 7 7 17 17 7 7 14 14 5 5 22 22 4 4 23 23 3 3 6 6 7 7 26 26 8 8 27 27 9 9 28 28 12 12 29 29 15 15 31 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 12 12 12 12 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 6 18 6 18 7 10 7 10 8 12 8 12 14 23 14 23 9 15 9 15 13 22 13 22 13 16 13 16 3 18 3 18 14 17 14 17 20 26 20 26 10 24 10 24 19 27 19 27 11 25 11 25 21 28 21 28 8 24 8 24 9 25 9 25 19 29 19 29 21 31 21 31 18 30 18 30 20 32 20 32 16 30 16 30 17 32 17 -46.0574 127.3339 137.7837 -48.825 -176.454 6.0126 7.0456 -170.4879 -11.0809 171.1708 165.2722 -12.4762 -4.6627 172.3421 178.9449 -4.0503 -4.1941 175.7116 173.3012 -6.7931 1.9938 178.7657 -175.5269 1.245 8.3399 -171.8608 -173.6632 6.1361 -17.8457 169.41 164.3293 -8.415 -1.1896 -179.8717 178.8998 0.2177 -179.8301 -0.7484 0.0768 179.1585 -0.4483 178.9783 179.7494 -0.824 -0.2286 179.5417 179.57 -0.6596 3.6929 -176.1583 -177.6371 2.5117 -0.3115 179.8704 -178.9667 1.2153 -4.8521 175.7332 178.3494 -1.0653 -0.7397 179.1098 -177.8181 2.0314 -168.7376 8.4826 4.641 -178.1387 -0.2845 179.4877 -179.384 0.3883 -3.9717 178.7309 176.2625 -1.0349 0.1055 -179.7326 179.9203 0.0821 1.8597 179.1898 -175.2973 2.0329 0.1922 -179.9689 -179.5802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:21,20,19,17,16,15,18,14,13,10,11,9,8,7,5,4,12,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s3s6;s8s10;s9s11;s7;s8;s9;s12;s16s18;s15;s17s20;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163130 0.000000 1.215697 1.220300 0.000000 3.358396 3.833915 3.081162 0.000000 4.557971 5.238328 4.439139 1.406312 0.000000 3.081549 3.410536 2.554129 1.454932 2.469106 0.000000 5.328720 6.074975 5.368824 2.479135 1.451099 3.803583 0.000000 4.299802 4.643241 3.800107 2.473057 2.837720 1.422015 4.288648 0.000000 5.154197 5.761981 5.243742 2.855579 2.472926 4.308738 1.414916 5.142306 0.000000 5.414501 6.107391 5.232831 2.460918 1.441042 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13263 0.85886 0.98746 0.90289 1.02153 1.36315 0.95481 0.31238 0.41731 0.18703 1.13262 0.85889 0.98385 0.90962 1.04262 1.16908 1.13163 0.33691 0.30373 0.29900 1.15951 0.83056 0.89673 0.59843 0.97934 1.02916 0.97032 0.27934 0.18130 0.10399 1.17428 0.81372 0.74868 0.46676 0.91119 0.92617 0.79101 -0.17769 -0.10846 0.18939 1.17430 0.81370 0.75096 0.46882 0.92568 0.92263 0.77581 -0.18051 -0.12777 0.21772 1.17427 0.81370 0.74884 0.47638 0.91379 0.91858 0.79714 -0.05615 -0.08231 0.21726 1.17429 0.81369 0.75070 0.46751 0.91863 0.92523 0.78334 -0.06500 -0.11433 0.20511 1.17432 0.81378 0.75550 0.44761 0.93213 0.91747 0.77357 -0.08198 -0.37452 0.20581 1.17431 0.81376 0.75565 0.44692 0.92951 0.92080 0.77543 -0.07284 -0.35612 0.18709 1.17433 0.81392 0.74967 0.55390 0.95393 0.92263 0.75865 0.15834 0.09920 0.23320 1.17431 0.81392 0.74880 0.55844 0.95462 0.91116 0.77576 0.16121 0.07149 0.22038 1.17432 0.81374 0.76287 0.35898 0.95873 0.77933 0.85299 -0.09319 -0.03984 0.17941 1.17433 0.81392 0.74933 0.56429 0.93269 0.93630 0.76621 0.17430 0.15657 0.24338 1.17435 0.81393 0.75166 0.55699 0.93352 0.93243 0.76436 0.18298 0.17048 0.23741 1.17433 0.81397 0.75185 0.52607 0.92817 0.93741 0.76922 0.01621 0.17768 0.23885 1.17435 0.81395 0.75403 0.55664 0.92235 0.94972 0.75567 0.09295 0.19472 0.23597 1.17435 0.81396 0.75352 0.54103 0.92041 0.94554 0.76461 0.07893 0.20334 0.24243 1.17434 0.81402 0.75239 0.55775 0.92842 0.93577 0.77040 0.08929 0.11192 0.23229 1.17436 0.81411 0.75345 0.52821 0.95349 0.91220 0.76410 0.12716 -0.02189 0.23345 1.17437 0.81407 0.75330 0.53077 0.94065 0.92212 0.76122 0.08766 0.04791 0.23795 1.17438 0.81410 0.75465 0.52944 0.94838 0.91589 0.75921 0.13440 -0.01679 0.23112 0.51934 0.25553 0.51957 0.22954 0.51779 0.23686 0.51729 0.23862 0.52146 0.25973 0.51747 0.23030 0.51879 0.23276 0.51159 0.22937 0.51671 0.23951 0.51876 0.24723 0.51874 0.24626 -0.9359 3.8489 -0.9125 4.0648 -97.0345 -113.2270 -129.7425 10.8354 -1.3676 3.2827 16.3002 0.1077 -16.4079 10.8354 -1.3676 3.2827 9.4540 48.2364 -19.1943 -30.3308 26.3044 4.8747 2.9380 0.6074 -13.5026 -8.6489 -4978.9444 -1896.2343 -277.7252 71.1327 -51.5045 120.2017 57.9814 -32.4823 49.6619 -1233.2210 -1127.5942 -414.2539 11.2681 -15.6698 -8.8625 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,19,17,16,15,18,14,13,10,11,9,8,7,5,4,12,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s3s6;s8s10;s9s11;s7;s8;s9;s12;s16s18;s15;s17s20;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282727 0.000000 1.290564 1.293949 0.000000 3.203136 4.177523 3.137760 0.000000 4.456223 5.613052 4.537477 1.438194 0.000000 3.019884 3.616381 2.571751 1.463201 2.504732 0.000000 5.215444 6.510044 5.494486 2.514403 1.462822 3.847301 0.000000 4.300808 4.795489 3.821772 2.506263 2.877308 1.448031 4.339589 0.000000 4.999426 6.232096 5.371067 2.890836 2.506127 4.353764 1.442673 5.205371 0.000000 5.345687 6.401444 5.300079 2.482474 1.441000 2.860511 2.523153 2.455552 3.826519 0.000000 2.929002 3.795393 2.994487 1.443976 2.473648 2.546215 2.860704 3.833550 2.461497 3.785527 0.000000 2.381712 2.383120 1.486095 2.588665 3.861362 1.439362 5.093439 2.434117 5.335707 4.290468 3.096274 0.000000 5.302288 6.076651 5.030810 2.862980 2.462325 2.490314 3.793005 1.438156 4.962607 1.382060 4.293966 3.760039 0.000000 3.959202 4.966393 4.253264 2.468490 2.852952 3.813032 2.481835 4.965740 1.438434 4.287966 1.383402 4.474445 5.128108 0.000000 6.537616 7.918534 6.866460 3.842019 2.544334 5.045975 1.431875 5.252087 2.460898 2.981974 4.291331 6.374857 4.363864 3.775190 0.000000 4.944844 5.028876 4.259824 3.822822 4.306021 2.505998 5.767511 1.429834 6.606478 3.749437 5.025528 2.797471 2.479087 6.256851 6.643464 0.000000 6.183269 7.447706 6.654614 4.320149 3.817658 5.782790 2.488503 6.603991 1.429765 5.008951 3.764665 6.734700 6.246366 2.495906 2.826225 8.014874 0.000000 3.427829 2.834506 2.414841 3.864854 5.003139 2.500823 6.335957 2.827675 6.688690 5.131717 4.471240 1.403205 4.264936 5.853784 7.544416 2.426101 8.100199 0.000000 4.621153 4.241053 3.735495 4.356963 5.188319 2.902328 6.625997 2.463264 7.243385 4.917614 5.287195 2.443152 3.766474 6.631912 7.665100 1.397219 8.673043 1.418168 0.000000 7.453339 8.877166 7.881646 4.982045 3.822912 6.293882 2.469037 6.616571 2.833030 4.381122 5.126203 7.555862 5.762539 4.271312 1.400368 8.020231 2.440014 8.790846 9.000561 0.000000 7.305763 8.675247 7.795781 5.182475 4.331016 6.612084 2.868680 7.207363 2.458651 5.236629 4.919818 7.717904 6.584203 3.775133 2.453952 8.634726 1.397993 9.042790 9.456391 1.425963 0.000000 6.346106 7.482264 6.371946 3.472477 2.197619 3.952849 2.745489 3.437990 4.175323 1.092713 4.662213 5.380674 2.135537 4.929837 2.636369 4.613697 5.135685 6.187128 5.869928 3.977262 5.066117 0.000000 2.480477 2.870254 2.334435 2.206695 3.466475 2.794810 3.949197 4.202481 3.433415 4.669849 1.090473 2.811812 4.949128 2.124572 5.379238 5.178447 4.619631 4.114400 5.149743 6.178089 5.866238 5.619020 0.000000 6.278356 6.974317 5.964497 3.957626 3.457176 3.474785 4.674745 2.183674 5.933996 2.155988 5.384985 4.614296 1.095650 6.192270 5.010268 2.681041 7.154222 4.869136 4.075505 6.391800 7.353937 2.465381 6.022329 0.000000 4.313933 5.138983 4.642863 3.459357 3.947875 4.694953 3.468572 5.936785 2.187242 5.380573 2.150439 5.132119 6.192859 1.095897 4.644362 7.165154 2.713646 6.491969 7.404455 4.896539 4.106489 6.006181 2.439214 7.262236 0.000000 7.010931 8.386313 7.280420 4.221166 2.795915 5.199634 2.197311 5.104210 3.462113 2.666874 4.961784 6.600357 3.986952 4.672035 1.093710 6.412761 3.919422 7.641988 7.565465 2.147392 3.433504 1.963395 6.042059 4.427188 5.615840 0.000000 5.993365 6.108178 5.350265 4.678103 4.906268 3.484320 6.339562 2.175983 7.326225 4.056035 5.966047 3.892416 2.677063 7.127370 7.034951 1.095843 8.698923 3.426169 2.168546 8.431904 9.186773 4.725884 6.203522 2.410962 8.081840 6.643010 0.000000 6.373187 7.533066 6.876370 4.936333 4.684223 6.378750 3.473050 7.347232 2.179837 5.966187 4.088922 7.162534 7.138100 2.710219 3.922339 8.726497 1.096182 8.547899 9.256889 3.440429 2.170592 6.177341 4.749836 8.092320 2.466141 5.015595 9.483839 0.000000 3.620991 2.532203 2.558619 4.736126 5.970452 3.474102 7.242516 3.920266 7.455277 6.195694 5.113050 2.155556 5.357056 6.482739 8.503379 3.424948 8.835953 1.093599 2.192993 9.706332 9.860960 7.260040 4.557095 5.946522 6.987659 8.659545 4.342816 9.185015 0.000000 5.507292 4.909170 4.587116 5.449154 6.253049 3.995958 7.698716 3.459572 8.333608 5.886725 6.353081 3.432231 4.651375 7.706415 8.702874 2.173861 9.763044 2.180097 1.093865 10.052210 10.537441 6.783959 6.152308 4.773445 8.453062 8.549457 2.516088 10.342333 2.527998 0.000000 8.464268 9.927624 8.903882 5.957768 4.706066 7.204926 3.457620 7.385647 3.928422 5.026938 6.196902 8.512594 6.390980 5.366722 2.164320 8.754586 3.430029 9.704285 9.816697 1.095412 2.186806 4.417204 7.257788 6.882071 5.974831 2.463476 9.064371 4.344326 10.651723 10.843873 0.000000 8.233278 9.605643 8.767986 6.250610 5.426215 7.689726 3.963831 8.302502 3.453857 6.306659 5.892595 8.763635 7.663146 4.662846 3.442298 9.729707 2.169531 10.102664 10.543864 2.189446 1.095201 6.072593 6.783943 8.406917 4.809594 4.328308 10.275948 2.509760 10.897572 11.626392 2.516339 0.000000 0.6389194 0.2175709 0.1671716 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 11026 NPrTT= 57765 LenC2= 9774 LenP2D= 32296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.80D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -896.085646861909 -895.811760285232 0.273886576677 -894.553870919973 1.257889365259 -896.342816723439 -1.788945803466 -896.427094184025 -0.084277460586 -896.375796414150 0.051297769875 -896.456074983746 -0.080278569596 -896.475095932437 -0.019020948690 -896.475412747455 -0.000316815018 -896.475497257760 -0.000084510305 -896.475504237898 -0.000006980138 -896.475515421038 -0.000011183140 -896.475513728515 0.000001692523 -896.475515906285 -0.000002177769 -896.475515782464 0.000000123821 -896.475516002912 -0.000000220448 -896.475516012010 -0.000000009099 -896.475516012391 -0.000000000381 -896.475516012384 0.000000000007 -896.475516012421 -0.000000000037 -896.475516012 20 8.932406869212e+02 -5.117271666395e+03 1.812632847176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.68201094e-01 1.51426599e+00 -3.58998694e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.036326937 -0.015436672 0.089963551 0.031072744 -0.065779767 -0.065139492 0.004885232 0.070831622 -0.024082350 0.008798636 -0.011340117 -0.001043311 -0.009684835 0.013912367 0.001639583 -0.003902616 -0.010190544 0.001480740 0.002913974 0.012158302 0.000529967 0.001565308 0.015316546 -0.000032149 -0.001337537 -0.016023342 -0.000952105 -0.018902171 -0.004930523 0.003545729 0.018819413 0.000776938 0.001802837 -0.004652805 0.003815091 -0.003440640 0.016509002 0.004243155 -0.002909428 -0.017757735 -0.003932263 -0.000651230 0.013669168 0.007280193 -0.000932201 -0.007032451 0.009924891 -0.000067398 0.009135519 -0.009209426 -0.002416722 0.011209879 -0.003941394 -0.000100820 0.012695474 -0.003337007 -0.001434799 -0.014164189 -0.000048710 0.001172492 -0.013678395 0.005159369 0.001951413 0.003265623 0.001990118 -0.000922998 0.000976214 -0.001687224 0.000589221 0.000902458 0.003516161 -0.000303302 -0.000170242 -0.003042143 -0.001081848 -0.003272291 0.001190189 0.001043906 -0.000114235 0.002782617 0.000309491 -0.000742325 -0.004297283 -0.000707847 -0.000908126 -0.002269162 0.000959202 0.002633223 0.001192669 0.000297789 -0.002548569 0.003359043 0.000868255 -0.003856406 -0.001983693 0.000064462 0.089963551 0.017363892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.494484394543 -896.494520702985 -0.000036308442 -896.494518677260 0.000002025725 -896.494520816825 -0.000002139566 -896.494521067632 -0.000000250806 -896.494521108584 -0.000000040953 -896.494521115749 -0.000000007165 -896.494521115861 -0.000000000112 -896.494521115909 -0.000000000047 -896.494521115929 -0.000000000020 -896.494521116 10 8.921365503194e+02 -5.079232176711e+03 1.794414908406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.801866 -18.801413 -14.209996 -9.977378 -9.952048 -9.941655 -9.938611 -9.938443 -9.936446 -9.933518 -9.932308 -9.930818 -9.926671 -9.924177 -9.923413 -9.917572 -9.917240 -9.916929 -9.915589 -9.915543 -9.915169 -1.109713 -0.953454 -0.830266 -0.806478 -0.775130 -0.756197 -0.734531 -0.716581 -0.697345 -0.675979 -0.664945 -0.638258 -0.592256 -0.587393 -0.573484 -0.552363 -0.538122 -0.502509 -0.493254 -0.483972 -0.477244 -0.465368 -0.452531 -0.447150 -0.437198 -0.433569 -0.420607 -0.404342 -0.398168 -0.389764 -0.381650 -0.377626 -0.372341 -0.367385 -0.356961 -0.351951 -0.333267 -0.332045 -0.315668 -0.307637 -0.299796 -0.297018 -0.273376 -0.268888 -0.264556 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2.423391 2.773401 2.728803 2.593516 2.715965 2.629065 2.662236 2.166152 2.067190 2.119410 2.240793 2.124880 2.341786 2.440109 2.255221 2.394895 2.516350 2.570956 2.621564 2.868348 2.857983 2.866081 2.983938 2.770617 2.898884 2.856564 2.852655 2.915330 2.901485 2.974944 2.926484 2.754025 2.726681 2.973618 2.573058 3.008089 2.822510 2.996368 3.093099 2.959521 2.917438 3.073359 3.122755 3.123481 2.921988 2.984227 3.154071 2.959443 4.799315 5.310406 57.412923 57.406769 57.406487 57.403828 57.403156 57.402804 57.405755 57.410191 57.413341 57.403412 57.403753 57.405450 57.401340 57.393119 57.399840 57.384117 57.394955 57.376556 80.067763 105.848955 105.839744 8.921365503194D+02 PT3563.400S 2017-10-23T19:19:17.000+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 32 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.138053 -0.167950 -0.028677 0.264952 0.258652 0.078506 0.140830 0.436305 0.425494 -0.417758 -0.390076 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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 -18.80187 -18.80141 -14.21000 -9.97738 -9.95205 -9.94165 -9.93861 -9.93844 -9.93645 -9.93352 -9.93231 -9.93082 -9.92667 -9.92418 -9.92341 -9.91757 -9.91724 -9.91693 -9.91559 -9.91554 -9.91517 -1.10971 -0.95345 -0.83027 -0.80648 -0.77513 -0.75620 -0.73453 -0.71658 -0.69734 -0.67598 -0.66495 -0.63826 -0.59226 -0.58739 -0.57348 -0.55236 -0.53812 -0.50251 -0.49325 -0.48397 -0.47724 -0.46537 -0.45253 -0.44715 -0.43720 -0.43357 -0.42061 -0.40434 -0.39817 -0.38976 -0.38165 -0.37763 -0.37234 -0.36738 -0.35696 -0.35195 -0.33327 -0.33204 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0.07299 -0.05268 0.03223 -0.02418 0.00038 0.00431 0.00363 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13278 0.85878 0.99385 0.93238 1.01430 1.34210 0.92256 0.30486 0.43747 0.23893 1.13277 0.85881 0.99183 0.93221 1.01243 1.14417 1.12479 0.31663 0.33158 0.35049 1.15968 0.83050 0.89185 0.67162 0.95480 0.99877 0.95123 0.23505 0.17651 0.16072 1.17432 0.81375 0.74792 0.48634 0.89964 0.92038 0.78578 -0.19122 -0.11395 0.19950 1.17434 0.81373 0.74978 0.49336 0.91532 0.91599 0.77038 -0.18867 -0.12495 0.22090 1.17432 0.81371 0.74752 0.50161 0.90886 0.90815 0.78866 -0.09399 -0.08112 0.21823 1.17433 0.81372 0.74897 0.49338 0.91155 0.91488 0.77955 -0.08002 -0.12520 0.20934 1.17435 0.81380 0.75472 0.46285 0.92767 0.91005 0.77158 -0.08809 -0.37842 0.20843 1.17435 0.81379 0.75519 0.46092 0.92721 0.91205 0.77029 -0.08120 -0.35461 0.19225 1.17435 0.81394 0.74947 0.56690 0.94575 0.92237 0.75402 0.16534 0.09804 0.23691 1.17435 0.81393 0.75074 0.56246 0.94786 0.91099 0.76424 0.16068 0.06860 0.22649 1.17435 0.81378 0.76031 0.40344 0.95350 0.77066 0.84939 -0.11249 -0.04959 0.18889 1.17435 0.81395 0.74890 0.57570 0.92557 0.93295 0.76268 0.17465 0.15296 0.24822 1.17437 0.81394 0.75129 0.57232 0.92707 0.93037 0.75920 0.19045 0.16483 0.24190 1.17436 0.81399 0.75126 0.54428 0.91919 0.93459 0.76422 0.01832 0.17965 0.24456 1.17439 0.81396 0.75508 0.57311 0.91683 0.94818 0.74291 0.09530 0.19187 0.23588 1.17438 0.81398 0.75279 0.55927 0.91462 0.93964 0.75972 0.07461 0.20029 0.24690 1.17438 0.81400 0.75520 0.57223 0.92476 0.93992 0.74909 0.10248 0.11204 0.22322 1.17438 0.81413 0.75292 0.54227 0.94711 0.90852 0.76057 0.12161 -0.01849 0.23940 1.17441 0.81410 0.75363 0.53854 0.93148 0.91760 0.75605 0.08545 0.04588 0.24173 1.17441 0.81413 0.75466 0.54073 0.94271 0.90995 0.75295 0.13138 -0.01049 0.23558 0.51870 0.25260 0.51938 0.23058 0.51536 0.24302 0.51510 0.24366 0.51963 0.25964 0.51534 0.23281 0.51576 0.23819 0.50895 0.21900 0.51416 0.24229 0.51584 0.25401 0.51565 0.25156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.178006 -0.195699 -0.030721 0.277526 0.259819 0.114048 0.159500 0.443053 0.429770 -0.427086 -0.380321 0.247756 -0.509939 -0.525746 -0.344426 -0.447514 -0.436193 -0.367300 -0.242421 -0.258866 -0.245997 0.228697 0.250036 0.241614 0.241243 0.220730 0.251854 0.246049 0.272047 0.243549 0.230150 0.232795 0.00000 -5.25695312e-01 1.75987290e+00 -4.60190892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3362 4.4732 -1.1697 4.8128 -98.3240 -113.7795 -129.6837 13.6195 -1.6366 4.2578 15.6051 0.1496 -15.7546 13.6195 -1.6366 4.2578 -8.9570 55.1559 -18.6550 -38.6446 40.6408 0.1178 5.1051 -0.3528 -16.3463 -7.2340 -5202.3114 -1932.7080 -253.4856 154.0870 -40.7599 166.7911 70.5900 -15.2943 46.7522 -1301.9044 -1162.5476 -417.3189 16.7306 -16.9351 -6.0565 0 -896.4945211 5.021E-9 5.265E-5 11.6019908,0.1111895,-11.7131804,10.1257763,-1.2167844,3.1655506 C01 [X(C18H11N1O2)] -0.5256953 1.7598729 -0.4601909 @ -0.000119165 0.000035608 0.000136456 0.000201065 -0.000123233 -0.000194533 -0.000129828 0.000080838 0.000062953 -0.000109062 -0.000008521 -0.000009271 -0.000031186 0.000033410 0.000046331 0.000045529 0.000080903 -0.000054674 0.000000366 0.000023689 0.000029123 0.000009197 -0.000010566 0.000024201 0.000033660 0.000002024 -0.000021711 -0.000035054 -0.000031697 -0.000043095 -0.000015729 -0.000097315 0.000010025 0.000154795 0.000053679 -0.000009370 -0.000005787 -0.000050833 0.000022930 0.000000500 -0.000020138 0.000007720 0.000059788 0.000002062 -0.000015182 0.000008421 0.000003295 -0.000016096 0.000033080 -0.000002043 -0.000000392 -0.000101662 -0.000078356 -0.000007521 -0.000024436 0.000013255 0.000036781 -0.000017067 -0.000009697 -0.000003035 -0.000034664 0.000016837 0.000005725 0.000005860 0.000027651 0.000017207 0.000037098 0.000038924 -0.000010257 0.000005335 0.000012496 -0.000017331 -0.000024010 0.000006135 0.000001827 0.000010433 0.000014002 -0.000003129 0.000029125 -0.000006389 -0.000001969 -0.000006406 -0.000008475 -0.000002903 0.000025920 -0.000005742 0.000033639 0.000010631 -0.000003617 -0.000023623 -0.000009002 0.000006171 0.000001048 -0.000007743 0.000005646 -0.000001873 262.19809999999984 AuxInfo=1/0/N:21,20,19,17,16,15,18,14,13,10,11,9,8,7,5,4,12,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s3s6;s8s10;s9s11;s7;s8;s9;s12;s16s18;s15;s17s20;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000190096 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,19,17,16,15,18,14,13,10,11,9,8,7,5,4,12,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s3s6;s8s10;s9s11;s7;s8;s9;s12;s16s18;s15;s17s20;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7759.inp" -scrdir="/scratch/" chk=000190096-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 000190096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000205 0.000061 0.026893 0.007291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.313411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.1862113516 232 548 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,20,19,17,16,15,18,14,13,10,11,9,8,7,5,4,12,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s3s6;s8s10;s9s11;s7;s8;s9;s12;s16s18;s15;s17s20;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282727 0.000000 1.290564 1.293948 0.000000 3.203136 4.177523 3.137760 0.000000 4.456224 5.613052 4.537477 1.438194 0.000000 3.019884 3.616381 2.571751 1.463201 2.504732 0.000000 5.215444 6.510044 5.494486 2.514403 1.462823 3.847302 0.000000 4.300808 4.795489 3.821772 2.506263 2.877308 1.448030 4.339589 0.000000 4.999426 6.232096 5.371067 2.890836 2.506127 4.353765 1.442672 5.205372 0.000000 5.345686 6.401443 5.300078 2.482474 1.440999 2.860511 2.523153 2.455552 3.826519 0.000000 2.929001 3.795393 2.994487 1.443975 2.473648 2.546216 2.860704 3.833550 2.461497 3.785527 0.000000 2.381711 2.383120 1.486095 2.588665 3.861361 1.439362 5.093439 2.434117 5.335707 4.290468 3.096273 0.000000 5.302288 6.076651 5.030810 2.862980 2.462324 2.490314 3.793005 1.438157 4.962607 1.382060 4.293966 3.760039 0.000000 3.959202 4.966393 4.253264 2.468490 2.852952 3.813033 2.481834 4.965741 1.438434 4.287966 1.383402 4.474445 5.128109 0.000000 6.537616 7.918533 6.866460 3.842019 2.544334 5.045975 1.431875 5.252087 2.460898 2.981974 4.291331 6.374856 4.363863 3.775190 0.000000 4.944844 5.028876 4.259824 3.822822 4.306021 2.505997 5.767511 1.429834 6.606478 3.749437 5.025528 2.797472 2.479088 6.256851 6.643464 0.000000 6.183269 7.447706 6.654614 4.320149 3.817658 5.782790 2.488503 6.603991 1.429764 5.008951 3.764664 6.734699 6.246366 2.495905 2.826225 8.014874 0.000000 3.427829 2.834506 2.414841 3.864854 5.003139 2.500823 6.335957 2.827674 6.688690 5.131717 4.471240 1.403205 4.264936 5.853784 7.544416 2.426101 8.100198 0.000000 4.621154 4.241054 3.735496 4.356963 5.188318 2.902328 6.625997 2.463264 7.243385 4.917613 5.287195 2.443153 3.766474 6.631912 7.665100 1.397218 8.673042 1.418169 0.000000 7.453339 8.877166 7.881646 4.982045 3.822913 6.293882 2.469037 6.616572 2.833030 4.381123 5.126203 7.555862 5.762539 4.271311 1.400369 8.020231 2.440014 8.790846 9.000561 0.000000 7.305762 8.675246 7.795781 5.182474 4.331016 6.612084 2.868679 7.207363 2.458651 5.236629 4.919818 7.717903 6.584202 3.775132 2.453952 8.634726 1.397993 9.042790 9.456391 1.425963 0.000000 6.346105 7.482264 6.371945 3.472477 2.197619 3.952849 2.745490 3.437989 4.175323 1.092713 4.662213 5.380673 2.135537 4.929837 2.636370 4.613697 5.135685 6.187128 5.869927 3.977263 5.066117 0.000000 2.480477 2.870254 2.334435 2.206695 3.466476 2.794811 3.949198 4.202481 3.433416 4.669849 1.090474 2.811811 4.949128 2.124572 5.379238 5.178448 4.619631 4.114400 5.149743 6.178089 5.866238 5.619020 0.000000 6.278356 6.974317 5.964497 3.957627 3.457177 3.474785 4.674746 2.183674 5.933996 2.155989 5.384986 4.614296 1.095650 6.192270 5.010269 2.681042 7.154222 4.869136 4.075505 6.391801 7.353937 2.465381 6.022329 0.000000 4.313933 5.138982 4.642863 3.459357 3.947875 4.694954 3.468572 5.936785 2.187242 5.380573 2.150438 5.132118 6.192859 1.095897 4.644362 7.165155 2.713646 6.491968 7.404455 4.896539 4.106489 6.006181 2.439214 7.262237 0.000000 7.010931 8.386312 7.280420 4.221166 2.795915 5.199633 2.197311 5.104209 3.462113 2.666874 4.961784 6.600356 3.986951 4.672035 1.093710 6.412761 3.919422 7.641988 7.565464 2.147393 3.433504 1.963395 6.042059 4.427188 5.615841 0.000000 5.993365 6.108179 5.350265 4.678103 4.906268 3.484320 6.339562 2.175983 7.326225 4.056034 5.966047 3.892417 2.677063 7.127370 7.034950 1.095843 8.698922 3.426170 2.168547 8.431904 9.186773 4.725883 6.203522 2.410961 8.081841 6.643009 0.000000 6.373188 7.533066 6.876370 4.936334 4.684224 6.378751 3.473050 7.347232 2.179837 5.966187 4.088922 7.162534 7.138100 2.710219 3.922339 8.726498 1.096182 8.547899 9.256889 3.440428 2.170592 6.177341 4.749837 8.092321 2.466142 5.015595 9.483839 0.000000 3.620992 2.532204 2.558620 4.736127 5.970452 3.474102 7.242516 3.920266 7.455278 6.195694 5.113050 2.155557 5.357057 6.482740 8.503380 3.424948 8.835953 1.093599 2.192993 9.706332 9.860961 7.260040 4.557095 5.946522 6.987660 8.659546 4.342816 9.185016 0.000000 5.507293 4.909171 4.587117 5.449154 6.253049 3.995958 7.698716 3.459572 8.333608 5.886724 6.353081 3.432232 4.651375 7.706415 8.702873 2.173861 9.763043 2.180098 1.093865 10.052210 10.537441 6.783958 6.152308 4.773444 8.453062 8.549457 2.516088 10.342333 2.527998 0.000000 8.464268 9.927624 8.903882 5.957768 4.706066 7.204926 3.457620 7.385647 3.928421 5.026939 6.196902 8.512593 6.390980 5.366722 2.164320 8.754586 3.430029 9.704285 9.816697 1.095413 2.186806 4.417205 7.257788 6.882071 5.974831 2.463477 9.064371 4.344326 10.651723 10.843873 0.000000 8.233277 9.605643 8.767986 6.250609 5.426215 7.689726 3.963830 8.302501 3.453857 6.306659 5.892595 8.763634 7.663146 4.662846 3.442298 9.729707 2.169531 10.102663 10.543863 2.189445 1.095201 6.072593 6.783943 8.406917 4.809594 4.328308 10.275948 2.509759 10.897573 11.626391 2.516339 0.000000 C18H11NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,19,17,16,15,18,14,13,10,11,9,8,7,5,4,12,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s3s6;s8s10;s9s11;s7;s8;s9;s12;s16s18;s15;s17s20;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6389193 0.2175709 0.1671716 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= 11026 NPrTT= 57765 LenC2= 9774 LenP2D= 32296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.80D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -896.094683121947 -896.179145229251 -0.084462107304 -892.331902947265 3.847242281986 -896.219716175792 -3.887813228527 -896.299303966906 -0.079587791114 -896.442933937240 -0.143629970334 -896.474621218975 -0.031687281735 -896.484966547619 -0.010345328644 -896.491785435471 -0.006818887852 -896.493821519647 -0.002036084176 -896.494258330160 -0.000436810512 -896.494412876319 -0.000154546159 -896.494438752499 -0.000025876181 -896.494500075395 -0.000061322896 -896.494498073065 0.000002002330 -896.494500536354 -0.000002463289 -896.494500578050 -0.000000041696 -896.494500762249 -0.000000184199 -896.494500798207 -0.000000035958 -896.494500799714 -0.000000001507 -896.494500799806 -0.000000000092 -896.494500799826 -0.000000000020 -896.494500799819 0.000000000007 -896.494500800 23 8.921366990184e+02 -5.079232396408e+03 1.794414985238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604117. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.15D-14 1.01D-09 XBig12= 1.37D+03 1.68D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.15D-14 1.01D-09 XBig12= 4.04D+02 5.79D+00. 96 vectors produced by pass 2 Test12= 1.15D-14 1.01D-09 XBig12= 1.90D+00 1.37D-01. 96 vectors produced by pass 3 Test12= 1.15D-14 1.01D-09 XBig12= 1.43D-03 4.81D-03. 85 vectors produced by pass 4 Test12= 1.15D-14 1.01D-09 XBig12= 3.14D-07 3.67D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.01D-09 XBig12= 3.50D-11 5.94D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.01D-09 XBig12= 6.29D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 491 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.250 14.161 234.316 -14.008 9.610 90.749 812.625 17.038 564.949 -70.530 36.113 186.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2687.100S 2017-10-23T19:30:37.000+02:00 -18.80186 -18.80141 -14.20999 -9.97738 -9.95205 -9.94165 -9.93861 -9.93845 -9.93645 -9.93352 -9.93231 -9.93082 -9.92667 -9.92417 -9.92341 -9.91757 -9.91724 -9.91693 -9.91559 -9.91554 -9.91517 -1.10971 -0.95345 -0.83027 -0.80648 -0.77513 -0.75620 -0.73453 -0.71658 -0.69735 -0.67598 -0.66495 -0.63826 -0.59226 -0.58739 -0.57348 -0.55236 -0.53812 -0.50251 -0.49325 -0.48397 -0.47724 -0.46537 -0.45253 -0.44715 -0.43720 -0.43357 -0.42061 -0.40434 -0.39817 -0.38976 -0.38165 -0.37763 -0.37234 -0.36739 -0.35696 -0.35195 -0.33327 -0.33204 -0.31567 -0.30764 -0.29980 -0.29702 -0.27338 -0.26889 -0.26456 -0.25378 -0.24012 -0.22936 -0.22035 -0.20115 -0.13492 -0.09495 -0.08024 -0.06538 -0.03256 -0.02951 0.01784 0.03667 0.05520 0.08008 0.09022 0.09349 0.10211 0.10489 0.11328 0.12119 0.12516 0.12768 0.13566 0.14273 0.14706 0.16376 0.17046 0.18367 0.18928 0.19338 0.20030 0.20688 0.21367 0.22057 0.22165 0.22460 0.23343 0.23739 0.24704 0.25332 0.26159 0.26477 0.27449 0.28260 0.29017 0.29764 0.30158 0.31353 0.32012 0.32357 0.32802 0.33409 0.33703 0.33992 0.34253 0.34650 0.35644 0.35786 0.36141 0.36303 0.37028 0.37351 0.37724 0.38033 0.38590 0.39149 0.39434 0.40128 0.40599 0.41120 0.42394 0.42758 0.43551 0.44495 0.45864 0.46205 0.47278 0.47444 0.48001 0.49614 0.49945 0.51355 0.53063 0.53554 0.54765 0.56652 0.57835 0.58788 0.59053 0.59863 0.60692 0.60921 0.61441 0.62347 0.63124 0.64493 0.65250 0.65912 0.67537 0.69501 0.71449 0.73711 0.75013 0.75429 0.76399 0.78199 0.80123 0.83650 0.84196 0.86439 0.87611 0.89060 0.90844 0.93088 0.93714 0.94316 0.95702 0.96343 0.97617 0.98491 0.99938 1.00235 1.02284 1.04425 1.08810 1.11831 1.13760 1.14579 1.15967 1.18519 1.20196 1.21406 1.23239 1.24697 1.26117 1.28947 1.33558 1.36876 1.41222 1.43821 1.47632 1.50118 1.63807 1.71770 22.22337 22.42452 22.47585 22.50757 22.55691 22.57080 22.58104 22.59841 22.63847 22.65587 22.67414 22.68396 22.73415 22.75286 22.75748 22.76602 22.77659 22.80069 31.32456 41.47449 41.53705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.178015 -0.195702 -0.030738 0.277455 0.259806 0.113939 0.159451 0.443111 0.429869 -0.427095 -0.380243 0.247917 -0.509935 -0.525780 -0.344439 -0.447525 -0.436224 -0.367368 -0.242413 -0.258853 -0.245980 0.228689 0.250036 0.241602 0.241259 0.220734 0.251856 0.246053 0.272059 0.243546 0.230145 0.232786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.178015 -0.195702 -0.030738 0.277455 0.259806 0.113939 0.159451 0.443111 0.429869 -0.198406 -0.130208 0.247917 -0.268333 -0.284520 -0.123705 -0.195669 -0.190171 -0.095310 0.001132 -0.028709 -0.013194 0.00000 -5.65142708e-01 1.76981318e+00 -3.65873940e-01 3.81250101e+02 1.41614423e+01 2.34315502e+02 -1.40076279e+01 9.60975170e+00 9.07487246e+01 -9.0526 -4.8510 0.0003 0.0006 0.0006 4.9128 44.9666 55.9426 68.2510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9436 55.9333 68.2431 100.9454 144.6461 170.0283 183.8421 213.3012 243.7022 273.1653 303.0873 327.1700 378.0467 402.0632 415.5705 462.0604 479.6396 499.9782 504.9597 528.1909 550.2282 562.3119 568.8130 574.6040 626.5951 672.3075 676.6294 691.9967 703.0238 746.2781 756.0843 766.1855 778.7008 792.5837 818.0270 840.2665 852.3452 854.3796 868.0642 888.7783 926.0370 949.9180 956.6881 972.8188 979.3636 988.9923 994.5512 1012.6905 1040.4167 1083.3945 1102.6063 1146.0714 1165.2453 1178.0831 1191.5486 1201.5899 1221.7658 1234.9010 1247.1658 1253.4153 1273.1145 1295.3434 1343.6647 1362.5960 1390.6194 1399.8405 1407.7875 1416.8920 1425.8161 1435.9596 1449.4541 1490.8969 1520.7132 1528.1781 1567.8227 1600.6041 1608.4831 1620.0070 1628.1061 3126.7395 3134.1091 3135.9844 3136.8864 3138.1068 3153.3452 3161.6083 3166.5851 3175.1652 3180.2940 3195.8947 6.6940 5.4074 10.5672 4.4603 7.1161 5.9810 4.2596 5.9833 3.9009 5.9562 5.9204 6.9499 4.6073 5.2380 3.5262 3.9379 5.7628 5.1053 3.5275 4.9228 4.5741 3.4206 6.2097 5.9287 4.2601 5.4199 5.0675 8.0647 4.4887 1.7255 5.6262 1.6641 1.5529 6.1929 1.6805 2.5169 1.7094 4.5114 4.8349 1.9294 1.4276 5.3217 1.3925 1.3733 1.3870 1.4063 1.3602 6.1515 2.2171 2.5509 2.4072 1.6315 1.3175 1.0992 1.2935 1.6621 5.1331 2.2928 1.8802 1.7792 1.7127 2.1450 3.1289 11.8209 3.6204 4.5541 5.3372 2.8860 2.3982 2.9028 2.1840 3.0485 4.9555 3.5870 7.9071 6.1217 6.2896 6.9405 6.4791 1.0860 1.0887 1.0897 1.0890 1.0892 1.0947 1.0920 1.1001 1.0937 1.0982 1.0933 0.0080 0.0100 0.0290 0.0268 0.0877 0.1019 0.0848 0.1604 0.1365 0.2619 0.3204 0.4383 0.3880 0.4989 0.3588 0.4954 0.7811 0.7519 0.5299 0.8092 0.8159 0.6372 1.1837 1.1533 0.9855 1.4434 1.3669 2.2753 1.3071 0.5662 1.8950 0.5756 0.5548 2.2921 0.6626 1.0470 0.7317 1.9403 2.1466 0.8979 0.7213 2.8293 0.7509 0.7657 0.7838 0.8104 0.7927 3.7169 1.4140 1.7641 1.7243 1.2626 1.0540 0.8988 1.0820 1.4139 4.5144 2.0601 1.7231 1.6469 1.6356 2.1205 3.3284 12.9311 4.1250 5.2579 6.2322 3.4137 2.8725 3.5266 2.7034 3.9924 6.7520 4.9354 11.4514 9.2404 9.5874 10.7318 10.1189 6.2555 6.3008 6.3141 6.3136 6.3197 6.4136 6.4310 6.4990 6.4967 6.5444 6.5791 0.2318 2.0264 1.2712 0.2274 1.1922 0.2338 0.7013 1.2861 6.7441 1.4101 0.3028 1.2326 0.7561 1.3600 6.2055 4.8662 1.7234 3.5974 2.6908 1.8321 2.2831 0.1857 1.4863 0.6994 9.4802 4.3625 2.9709 16.3541 7.9866 4.6377 14.0044 98.9535 1.0881 7.8316 2.7739 27.4030 60.8404 0.8099 1.5386 12.1651 3.5393 1.2152 1.0054 0.4662 4.4939 1.4956 1.1756 0.1023 8.9712 4.9381 5.0174 1.7481 1.6141 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