Gaussian 09 GINC-KIMIK2104 CBGUSER 000119276 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,15,16,12,13,14,10,4,9,7,5,11,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24086.inp" -scrdir="/scratch/" chk=000119276.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119276 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 18 18 18 19 19 19 3 34 17 11 17 5 7 20 21 6 9 8 10 8 12 13 11 22 14 23 14 15 24 16 25 26 16 27 28 18 19 29 30 31 32 33 1.4225 0.9728 1.231 1.3958 1.4059 1.5143 1.5142 1.0938 1.0939 1.413 1.3839 1.4471 1.3849 1.4131 1.3838 1.3849 1.3961 1.0829 1.3983 1.0848 1.4056 1.3959 1.0842 1.3983 1.0848 1.0878 1.4056 1.0868 1.087 1.5283 1.5197 1.0956 1.0957 1.095 1.0944 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 11 5 5 5 7 7 20 4 4 6 5 5 8 4 4 8 6 6 7 5 5 11 6 6 14 3 3 9 7 7 15 8 8 16 10 10 11 12 12 16 13 13 15 2 2 3 17 17 17 19 19 29 18 18 18 31 31 32 1 3 3 3 4 4 4 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 19 19 19 19 19 19 34 11 17 17 7 20 21 20 21 21 6 9 9 8 10 10 8 12 12 7 13 13 11 22 22 14 23 23 9 14 14 15 24 24 16 25 25 11 26 26 16 27 27 15 28 28 3 18 18 19 29 30 29 30 30 31 32 33 32 33 33 99.9504 123.1468 113.7076 123.1455 101.7704 110.7364 110.7485 110.7525 110.7488 111.6813 110.4895 128.0131 121.4974 108.6249 120.5315 130.8436 110.4833 128.0194 121.4973 108.6319 130.8404 120.5276 117.9619 118.0814 123.8503 118.259 121.6307 120.1102 119.6595 119.5369 120.8036 117.9618 121.3171 120.7211 118.2586 121.6402 120.1012 120.9467 118.5049 120.5479 120.8107 119.706 119.4833 120.944 119.6118 119.4443 124.6528 119.9104 115.4367 112.8166 108.6231 108.7006 109.1125 108.8878 108.6191 111.0532 110.3525 111.0523 108.199 107.8967 108.1752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 34 34 1 1 17 17 1 1 11 11 7 7 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 12 12 4 4 8 8 6 6 7 7 5 5 22 22 6 6 23 23 3 3 9 9 7 7 24 24 8 8 25 25 12 12 27 27 2 2 2 3 3 3 17 17 17 29 29 29 30 30 30 1 1 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 11 11 11 11 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 17 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 12 8 12 8 12 8 10 8 10 11 22 11 22 7 13 7 13 14 23 14 23 6 13 6 13 15 24 15 24 16 25 16 25 3 14 3 14 11 26 11 26 10 26 10 26 16 27 16 27 15 28 15 28 13 28 13 28 19 29 30 19 29 30 31 32 33 31 32 33 31 32 33 -81.4155 98.5885 150.0738 -29.9954 -29.9305 150.0003 -179.9132 0.0003 0.0907 -179.9957 0.0121 179.9829 -117.7565 62.2143 117.7817 -62.2475 -0.0083 -179.9657 117.7487 -62.2087 -117.7776 62.265 -0.0117 179.9712 -179.9847 -0.0019 -179.9585 3.645 0.0094 -176.3871 0.0061 179.962 -179.9744 -0.0185 -0.0224 -179.9151 179.9561 0.0635 0.0018 -179.9595 179.9625 0.0012 179.9581 -0.0341 0.0048 -179.9873 -179.9588 0.0323 -0.0073 179.9838 179.9375 0.0077 -3.8911 176.1791 0.0395 -179.6791 179.9338 0.2152 -179.9626 -0.2498 -0.0327 179.6801 -0.0047 179.9991 179.9875 -0.0087 0.0075 179.9951 -179.9838 0.0038 -0.0015 -179.9891 179.9948 0.0072 0.8588 -120.2468 121.7344 -179.0592 59.8352 -58.1836 59.8964 179.8786 -60.1695 -179.2767 -59.2945 60.6574 -60.8724 59.1098 179.0617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8989 LenP2D= 29258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00305 0.00504 0.00825 0.00900 0.01201 0.01378 0.01553 0.01642 0.01762 0.01858 0.01970 0.01994 0.02056 0.02085 0.02089 0.02093 0.02096 0.02164 0.02204 0.02219 0.02225 0.02232 0.02260 0.03430 0.04124 0.04895 0.05341 0.05624 0.05688 0.06646 0.08502 0.09301 0.09367 0.12890 0.15186 0.15751 0.16000 0.16000 0.16000 0.16001 0.16008 0.16016 0.16046 0.16171 0.18780 0.21946 0.22008 0.22220 0.22612 0.23413 0.23900 0.24142 0.24191 0.24584 0.25002 0.25384 0.26987 0.27738 0.29934 0.30269 0.30445 0.30739 0.33939 0.34194 0.34236 0.34261 0.34300 0.34372 0.34483 0.35089 0.35174 0.35217 0.35416 0.35446 0.35516 0.35749 0.37760 0.37858 0.40351 0.40978 0.41818 0.42741 0.42789 0.43628 0.44397 0.45109 0.46032 0.47180 0.47447 0.47899 0.47969 0.49336 0.52183 0.53423 0.87201 RFO step: Lambda=-7.10009493D-08. 1 2 3 0.00158923 0.00000263 0.00000000 0.00000226 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.75204 1.88916 2.39175 2.71619 2.66644 2.88138 2.88225 2.09324 2.09304 2.69835 2.64854 2.78497 2.66652 2.70193 2.65595 2.67034 2.69556 2.06081 2.66488 2.07034 2.69101 2.68017 2.07162 2.67279 2.07119 2.06452 2.67882 2.07077 2.07098 2.89158 2.90776 2.09051 2.09331 2.08486 2.08747 2.08439 1.83399 2.00930 2.00538 2.25355 1.79627 1.94830 1.95376 1.95417 1.95561 1.85824 1.91788 2.24069 2.12461 1.89826 2.08720 2.29772 1.91948 2.26057 2.10314 1.89286 2.28763 2.10269 2.06385 2.12846 2.09063 2.08588 2.11277 2.08448 2.11193 2.06921 2.10170 2.07691 2.10908 2.09720 2.07365 2.11108 2.09846 2.10309 2.09826 2.08138 2.10373 2.09140 2.08805 2.10626 2.09054 2.08639 2.10569 2.15581 2.02164 1.94790 1.89782 1.90596 1.94063 1.93261 1.83517 1.94124 1.92141 1.93722 1.89648 1.87036 1.89557 -1.37214 1.93726 2.96516 -0.14809 -0.37296 2.79697 3.04321 -0.10715 0.09778 -3.05258 0.00642 -3.13552 -2.09235 1.04889 2.10963 -1.03232 -0.00505 3.13640 2.08968 -1.05205 -2.10699 1.03446 -0.00555 3.13161 3.13637 -0.00966 -3.13600 -0.01836 0.00520 3.12284 0.00221 -3.13777 -3.13423 0.00898 0.00454 -3.12581 3.14052 0.01017 0.00200 -3.14101 -3.13947 0.00071 3.14115 0.00047 -0.00059 -3.14127 3.13948 -0.00182 -0.00034 3.14154 -3.10858 0.00415 0.05643 -3.11403 0.00467 -3.10430 3.13520 0.02623 3.10427 -0.06962 -0.00915 3.10014 0.00012 -3.14072 3.14080 -0.00003 -0.00014 3.14145 3.14117 -0.00043 0.00025 -3.14134 3.14109 -0.00050 0.01426 -2.13277 2.15680 -3.11828 1.01787 -0.97574 1.05323 -3.12686 -1.02752 -3.10752 -1.00442 1.09492 -1.07401 1.02909 3.12843 0.00000 -0.00003 0.00006 0.00007 -0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00007 0.00017 -0.00024 -0.00013 -0.00011 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0.00063 -0.00109 -0.00112 -0.00003 -0.00008 -0.00014 -0.00019 0.00013 0.00008 0.00004 -0.00001 0.00016 0.00011 -0.00011 -0.00016 0.00001 -0.00001 0.00006 0.00003 -0.00006 -0.00028 -0.00012 -0.00033 0.00002 -0.00001 0.00004 0.00002 0.00002 0.00013 -0.00001 0.00011 -0.00004 -0.00001 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00003 0.00006 0.00016 0.00027 0.00036 0.00002 -0.00003 -0.00010 -0.00015 -0.00002 0.00004 -0.00011 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00305 -0.00354 -0.00365 -0.00302 -0.00351 -0.00362 -0.00141 -0.00128 -0.00135 -0.00074 -0.00061 -0.00068 -0.00071 -0.00058 -0.00065 2.75194 1.88914 2.39189 2.71647 2.66609 2.88126 2.88214 2.09328 2.09308 2.69834 2.64858 2.78496 2.66653 2.70195 2.65595 2.67032 2.69546 2.06080 2.66483 2.07033 2.69105 2.68015 2.07161 2.67277 2.07118 2.06449 2.67881 2.07077 2.07097 2.89158 2.90776 2.09041 2.09346 2.08482 2.08744 2.08441 1.83407 2.00945 2.00539 2.25366 1.79635 1.94835 1.95381 1.95420 1.95568 1.85798 1.91785 2.24081 2.12452 1.89826 2.08730 2.29761 1.91944 2.26065 2.10310 1.89284 2.28762 2.10272 2.06382 2.12852 2.09060 2.08585 2.11264 2.08464 2.11191 2.06911 2.10182 2.07692 2.10909 2.09718 2.07365 2.11105 2.09848 2.10300 2.09848 2.08126 2.10375 2.09138 2.08805 2.10624 2.09056 2.08639 2.10581 2.15570 2.02164 1.94793 1.89825 1.90553 1.94077 1.93235 1.83525 1.94122 1.92140 1.93719 1.89660 1.87035 1.89554 -1.37223 1.93567 2.96387 -0.14947 -0.37251 2.79733 3.04387 -0.10652 0.09669 -3.05370 0.00639 -3.13561 -2.09249 1.04870 2.10976 -1.03224 -0.00501 3.13639 2.08984 -1.05195 -2.10709 1.03430 -0.00554 3.13160 3.13642 -0.00962 -3.13606 -0.01863 0.00508 3.12251 0.00223 -3.13778 -3.13418 0.00899 0.00456 -3.12567 3.14051 0.01028 0.00196 -3.14102 -3.13946 0.00075 3.14119 0.00048 -0.00062 -3.14132 3.13950 -0.00182 -0.00035 3.14151 -3.10852 0.00430 0.05670 -3.11367 0.00469 -3.10433 3.13510 0.02608 3.10426 -0.06958 -0.00926 3.10008 0.00011 -3.14072 3.14082 -0.00001 -0.00016 3.14144 3.14117 -0.00042 0.00028 -3.14131 3.14111 -0.00049 0.01121 -2.13632 2.15315 -3.12130 1.01435 -0.97936 1.05182 -3.12814 -1.02888 -3.10826 -1.00503 1.09424 -1.07471 1.02851 3.12778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.008438 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880140e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 18 18 18 19 19 19 3 34 17 11 17 5 7 20 21 6 9 8 10 8 12 13 11 22 14 23 14 15 24 16 25 26 16 27 28 18 19 29 30 31 32 33 1.4563 0.9997 1.2657 1.4373 1.411 1.5248 1.5252 1.1077 1.1076 1.4279 1.4015 1.4737 1.4111 1.4298 1.4055 1.4131 1.4264 1.0905 1.4102 1.0956 1.424 1.4183 1.0963 1.4144 1.096 1.0925 1.4176 1.0958 1.0959 1.5302 1.5387 1.1062 1.1077 1.1033 1.1046 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 11 5 5 5 7 7 20 4 4 6 5 5 8 4 4 8 6 6 7 5 5 11 6 6 14 3 3 9 7 7 15 8 8 16 10 10 11 12 12 16 13 13 15 2 2 3 17 17 17 19 19 29 18 18 18 31 31 32 1 3 3 3 4 4 4 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 19 19 19 19 19 19 34 11 17 17 7 20 21 20 21 21 6 9 9 8 10 10 8 12 12 7 13 13 11 22 22 14 23 23 9 14 14 15 24 24 16 25 25 11 26 26 16 27 27 15 28 28 3 18 18 19 29 30 29 30 30 31 32 33 32 33 33 105.0798 115.1243 114.8996 129.119 102.9187 111.6295 111.9421 111.9657 112.0479 106.4694 109.8867 128.3822 121.7311 108.7623 119.5877 131.6494 109.9781 129.5211 120.5008 108.4529 131.0718 120.4752 118.2497 121.9517 119.7845 119.5119 121.0529 119.432 121.0046 118.5569 120.4184 118.9981 120.8413 120.1606 118.8111 120.9562 120.2326 120.498 120.2216 119.2544 120.535 119.8284 119.6366 120.6798 119.7788 119.5414 120.6474 123.5191 115.8315 111.6062 108.7368 109.2033 111.19 110.7303 105.1475 111.2251 110.0885 110.9947 108.6606 107.1639 108.6083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 34 34 1 1 17 17 1 1 11 11 7 7 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 12 12 4 4 8 8 6 6 7 7 5 5 22 22 6 6 23 23 3 3 9 9 7 7 24 24 8 8 25 25 12 12 27 27 2 2 2 3 3 3 17 17 17 29 29 29 30 30 1 1 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 11 11 11 11 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 17 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 12 8 12 8 12 8 10 8 10 11 22 11 22 7 13 7 13 14 23 14 23 6 13 6 13 15 24 15 24 16 25 16 25 3 14 3 14 11 26 11 26 10 26 10 26 16 27 16 27 15 28 15 28 13 28 13 28 19 29 30 19 29 30 31 32 33 31 32 33 31 32 -78.6181 110.9965 169.8913 -8.4849 -21.369 160.2548 174.3631 -6.1394 5.6025 -174.8999 0.3679 -179.6523 -119.8829 60.0968 120.8728 -59.1475 -0.2893 179.7026 119.7298 -60.2782 -120.7215 59.2704 -0.3181 179.4282 179.7006 -0.5532 -179.6794 -1.0518 0.2982 178.9258 0.1268 -179.781 -179.5779 0.5144 0.26 -179.0957 179.9384 0.5828 0.1143 -179.9664 -179.8784 0.0409 179.9748 0.0271 -0.034 -179.9818 179.8791 -0.1045 -0.0193 179.997 -178.1085 0.2375 3.2332 -178.4208 0.2675 -177.8635 179.6337 1.5027 177.8618 -3.9892 -0.5242 177.6248 0.0066 -179.9501 179.9548 -0.0019 -0.008 179.9919 179.9758 -0.0244 0.0145 -179.9853 179.9713 -0.0285 0.8171 -122.199 123.5756 -178.6644 58.3195 -55.9059 60.3455 -179.156 -58.8727 -178.0475 -57.5489 62.7343 -61.536 58.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,12,13,14,10,4,9,7,5,11,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.539817 0.000000 1.422474 2.336701 0.000000 6.237480 4.889926 5.015213 0.000000 4.822497 4.033400 3.662508 1.514310 0.000000 5.080771 5.060966 4.172448 2.405775 1.413023 0.000000 7.097394 6.198284 6.000085 1.514242 2.349804 2.323241 0.000000 6.520175 6.265302 5.596299 2.405698 2.323069 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5.048899 11.024012 10.790761 2.164137 1.107732 2.191209 7.751214 7.577507 4.736897 7.178529 10.459286 9.559784 4.904354 12.076410 11.699804 1.758203 0.000000 4.728601 2.792474 4.130222 7.714640 6.876115 7.901636 9.116614 9.197572 5.502271 7.762768 5.302646 10.365396 10.514691 6.565577 11.548915 11.613269 2.809213 2.194086 1.103260 7.650638 7.628814 4.798393 8.715409 10.524848 10.780752 6.745300 12.520881 12.626240 3.115782 2.558393 0.000000 4.779717 3.915166 4.657936 8.968809 7.947405 8.783605 10.279441 10.170146 6.550908 8.392716 6.015487 11.591926 11.404703 7.068686 12.687841 12.601069 3.494266 2.180714 1.104644 8.912547 9.028146 6.042846 9.226705 11.856108 11.528334 6.984835 13.702874 13.561814 2.522883 2.525562 1.793683 0.000000 4.691254 2.759815 4.130599 7.794461 6.901110 7.842021 9.136626 9.147324 5.561007 7.634673 5.266369 10.397520 10.423362 6.434438 11.534747 11.543945 2.794007 2.190995 1.103012 7.572020 7.942856 4.959173 8.540617 10.602988 10.645328 6.548502 12.516516 12.532351 2.568590 3.110897 1.775402 1.792895 0.000000 0.999698 4.099338 1.969209 6.461469 5.018010 5.130496 7.232525 6.563298 4.004597 4.240722 2.746430 8.617902 7.477415 2.930736 9.328716 8.825418 2.965375 3.204350 4.708375 6.989197 6.670940 4.419306 4.794191 9.261413 7.301067 2.533448 10.412512 9.608412 3.250131 2.786194 5.052042 5.212396 5.325325 0.000000 1.2317869 0.1581321 0.1411122 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8906 LenP2D= 28889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.391339721559 -822.136209665139 0.255130056420 -822.595002249696 -0.458792584557 -822.693874532190 -0.098872282493 -822.776182885536 -0.082308353346 -822.784770658159 -0.008587772623 -822.786118215548 -0.001347557389 -822.786253771901 -0.000135556354 -822.786276904993 -0.000023133092 -822.786262798065 0.000014106928 -822.786262040445 0.000000757620 -822.786263225903 -0.000001185458 -822.786263257615 -0.000000031712 -822.786263297926 -0.000000040311 -822.786263302827 -0.000000004901 -822.786263303029 -0.000000000202 -822.786263303073 -0.000000000044 -822.786263303044 0.000000000029 -822.786263303 18 8.199079881469e+02 -4.551902281858e+03 1.592027697609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 2818572288 MDV= 2522905186 LenX= 2522905186 LenY= 2522856345 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.25247238e-02 5.28474219e-01 -1.03250694e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 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 1 1 -0.007458589 0.016385727 0.011738508 -0.025330988 -0.037061357 0.016178653 0.020726072 -0.035338206 0.013018640 -0.001509404 0.013119188 0.002112311 -0.002185981 -0.004195111 0.001152206 -0.005230530 -0.006506945 0.000502969 0.009470601 -0.008592017 -0.002261757 0.003839779 -0.004692798 -0.000972665 -0.009402318 -0.016223982 -0.010258746 0.006032383 0.009944618 0.000350487 -0.003884451 0.019127016 0.000109443 -0.001434874 -0.006631759 -0.001409128 -0.008565061 0.011106192 0.002568714 0.000420048 0.014241363 0.002375253 -0.014556723 0.001906026 0.001211644 -0.009489924 0.002849592 0.001122248 0.033782667 0.025056549 -0.008625641 -0.000750931 0.003739303 -0.000015868 -0.000746744 -0.006020230 0.001617683 0.002492783 -0.009530112 0.000646546 0.001694589 -0.009108660 -0.004542583 0.007438603 -0.001924138 0.001984242 -0.003141037 0.006048087 0.001217980 -0.000920355 -0.007662796 -0.001373364 0.001171915 0.007306147 0.001356703 0.006013941 0.001789529 0.000135214 -0.006158789 -0.001853099 0.000086122 -0.005259914 0.003147537 0.000957415 0.001786170 0.008596503 -0.001127712 0.003162968 0.006965300 -0.005614880 -0.001397096 -0.005394500 -0.001755645 0.006632146 0.002082175 -0.000981759 -0.001265935 -0.002782354 0.004459986 0.004024979 0.010107213 -0.025963219 0.037061357 0.010067557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.806423785004 -822.806439181835 -0.000015396831 -822.806439082454 0.000000099380 -822.806439292131 -0.000000209676 -822.806439309663 -0.000000017533 -822.806439319398 -0.000000009734 -822.806439319649 -0.000000000251 -822.806439319671 -0.000000000022 -822.806439319675 -0.000000000005 -822.806439320 9 8.187174936128e+02 -4.507593993744e+03 1.570607489615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 2818572288 MDV= 2522905186 LenX= 2522905186 LenY= 2522856345 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.832034 -18.746717 -14.094792 -10.012086 -9.959872 -9.914463 -9.911482 -9.911009 -9.910652 -9.910601 -9.910361 -9.910139 -9.908621 -9.905144 -9.904907 -9.904723 -9.904481 -9.904358 -9.883370 -1.021441 -0.951931 -0.823415 -0.803868 -0.764263 -0.729070 -0.708001 -0.691135 -0.674279 -0.655405 -0.625303 -0.603673 -0.569804 -0.546597 -0.537357 -0.523173 -0.516750 -0.486457 -0.464109 -0.444278 -0.434374 -0.429823 -0.415240 -0.400550 -0.397606 -0.392729 -0.388369 -0.382320 -0.368820 -0.365694 -0.359068 -0.345874 -0.334108 -0.329215 -0.326291 -0.318063 -0.317125 -0.312825 -0.299956 -0.296707 -0.292284 -0.285630 -0.270254 -0.229558 -0.227308 -0.218888 -0.212082 -0.184009 -0.067241 -0.046157 -0.032514 -0.027502 -0.020635 0.009796 0.041598 0.079225 0.085052 0.092628 0.093736 0.108061 0.118622 0.126499 0.129428 0.131099 0.136591 0.141110 0.150206 0.165818 0.169253 0.171060 0.178220 0.185497 0.192028 0.195142 0.197457 0.200433 0.207248 0.220785 0.222970 0.230180 0.232402 0.251985 0.257030 0.263312 0.268758 0.271687 0.283204 0.289734 0.291096 0.294261 0.300366 0.302066 0.313396 0.322479 0.328476 0.332779 0.337969 0.343054 0.354334 0.358316 0.366042 0.367271 0.372824 0.377286 0.382702 0.385649 0.399541 0.400888 0.404524 0.414456 0.418173 0.423123 0.432540 0.439076 0.446675 0.451356 0.456415 0.469208 0.478416 0.503567 0.505908 0.520199 0.521909 0.528070 0.534770 0.539212 0.561083 0.579208 0.591520 0.603880 0.616068 0.627741 0.635284 0.643340 0.652143 0.660539 0.703058 0.725579 0.735090 0.745889 0.767280 0.785665 0.792152 0.799751 0.833128 0.845985 0.861305 0.881476 0.888869 0.914236 0.926037 0.931092 0.950693 0.955790 0.968201 0.975282 1.002028 1.015058 1.018624 1.035513 1.062723 1.084367 1.096517 1.103735 1.108657 1.136882 1.144431 1.161057 1.166665 1.197436 1.213491 1.222201 1.252010 1.296372 1.329673 1.416902 1.417801 1.435728 1.463723 1.475683 1.633502 1.696735 22.276537 22.418696 22.453337 22.534033 22.576252 22.580554 22.597230 22.622239 22.648251 22.652189 22.672486 22.709021 22.736520 22.752206 22.792691 22.820588 31.474445 41.433329 41.545912 29.118247 29.117231 22.046533 15.957791 15.956566 15.952721 15.953233 15.956627 15.953584 15.952821 15.952976 15.954282 15.955547 15.955395 15.954933 15.956046 15.955514 15.952892 15.957444 2.412894 2.609953 2.076812 1.650194 1.608086 1.550223 1.477610 1.586924 1.639168 1.658616 1.564435 1.597563 1.446469 1.760480 1.516695 1.532831 1.626456 1.494083 1.133135 1.413079 1.428250 1.378753 1.356744 0.986331 1.292551 1.330868 1.357585 1.345422 1.926789 1.354338 1.445766 1.591328 1.413282 1.390982 1.243216 1.063407 1.378924 1.447646 1.177594 1.549449 1.463883 2.210529 1.491124 1.398404 1.354064 1.190964 2.346664 1.527798 1.616500 1.359972 1.794897 1.630843 2.699124 1.738169 1.943246 1.632444 1.233609 1.222576 1.210768 1.216651 1.271156 1.069795 1.239118 1.167468 1.806719 1.823422 1.145578 1.367351 1.166581 1.007520 1.378312 1.222744 1.181966 1.232837 1.320250 1.425835 1.237780 1.684341 1.272435 1.682946 1.387896 1.656411 1.488554 1.517097 1.344683 1.351446 1.409954 1.671275 1.471607 1.312759 1.773198 1.296075 1.942410 1.328057 1.351762 1.506863 1.533444 1.495240 1.694081 1.606965 1.367606 1.536359 2.130634 1.950431 1.824926 1.943443 1.819891 1.585642 2.632212 1.939317 2.001478 1.737942 2.160478 2.149557 1.856130 2.328070 2.207121 2.249731 1.763774 2.157562 2.350665 1.579187 2.133878 1.881796 1.826311 2.099530 2.178981 2.272922 2.373921 2.775145 2.887501 2.234786 2.267737 2.575222 2.608456 2.869461 2.326784 2.582202 2.410128 2.489017 2.527947 2.543542 2.450738 2.582480 2.803076 2.400440 2.401962 2.738395 2.881738 2.902576 2.973943 2.882834 2.863997 2.899964 2.937206 2.957723 2.772621 2.986976 2.984168 2.704452 2.948273 2.521891 2.635553 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13253 0.85920 0.96631 0.93866 1.30157 0.96723 1.10627 0.47046 0.29195 0.33736 1.13252 0.85918 0.97320 0.86879 1.29511 1.05343 1.02826 0.41533 0.24707 0.38510 1.15937 0.83082 0.83715 0.74681 0.95630 0.82225 1.21878 0.12250 0.08082 0.44020 1.17420 0.81413 0.72022 0.69210 0.85963 0.91089 0.93148 0.18606 0.16147 0.24634 1.17438 0.81370 0.75258 0.44664 0.92854 0.89471 0.76049 -0.15327 -0.15616 0.21383 1.17433 0.81373 0.75247 0.46468 0.90768 0.92235 0.78578 -0.06242 -0.15542 0.21494 1.17439 0.81376 0.75415 0.42624 0.91461 0.90307 0.76420 -0.07987 -0.15049 0.20508 1.17435 0.81373 0.75371 0.45377 0.91335 0.91719 0.77832 -0.06675 -0.14123 0.21712 1.17430 0.81392 0.74340 0.61652 0.92712 0.93553 0.77748 0.12525 0.22560 0.23272 1.17435 0.81402 0.74759 0.55646 0.91744 0.93513 0.76782 0.09357 0.13083 0.24226 1.17439 0.81405 0.76394 0.32867 0.78666 0.95816 0.82520 -0.10756 -0.18007 0.20300 1.17436 0.81404 0.74857 0.56852 0.91693 0.93672 0.76774 0.04165 0.20799 0.24556 1.17436 0.81404 0.74935 0.54863 0.91406 0.93604 0.76813 0.05325 0.19231 0.24673 1.17433 0.81408 0.74577 0.56068 0.92440 0.91838 0.78434 0.11485 0.15924 0.25706 1.17442 0.81416 0.75545 0.52204 0.93189 0.90933 0.75936 0.13053 -0.00701 0.24751 1.17442 0.81414 0.75501 0.52355 0.92595 0.91680 0.75890 0.08339 0.03465 0.24755 1.17460 0.81408 0.79505 0.26488 0.90632 0.82724 0.73118 0.05976 0.04770 0.16568 1.17425 0.81420 0.72528 0.63592 0.83972 0.91335 0.92680 0.10417 0.13410 0.20483 1.17423 0.81438 0.72460 0.68870 0.89468 0.88075 0.93296 0.18031 0.13724 0.24010 0.50463 0.24506 0.50535 0.24818 0.50633 0.18010 0.51602 0.24418 0.51633 0.24224 0.51639 0.24652 0.51238 0.21603 0.51601 0.25889 0.51610 0.25904 0.50632 0.23850 0.50844 0.27198 0.50930 0.26335 0.51087 0.27787 0.50874 0.25765 0.47975 0.15516 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O 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 H H -0.371530 -0.257992 -0.215007 -0.696526 0.324553 0.181872 0.274861 0.186439 -0.571841 -0.379471 0.433558 -0.422081 -0.396893 -0.453145 -0.237682 -0.234354 0.213532 -0.472628 -0.667949 0.250313 0.246465 0.313575 0.239800 0.241434 0.237085 0.271591 0.225094 0.224855 0.255177 0.219584 0.227353 0.211259 0.233608 0.365094 0.00000 1.40551067e-01 8.26481338e-01 -7.83563752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3572 2.1007 -1.9916 2.9167 -96.1373 -103.7795 -112.9208 9.5943 -7.1354 -0.9624 8.1419 0.4997 -8.6416 9.5943 -7.1354 -0.9624 -18.3130 33.6319 -0.8589 -43.9598 30.1163 -19.1939 18.6791 6.9726 -8.4533 -14.8460 -7760.1337 -1095.7728 -158.1006 143.4469 -92.6411 127.8532 -12.7702 -14.7201 -19.9262 -1590.0476 -1499.7766 -214.9326 -19.4310 -41.4417 41.2204 0 -822.8064393 5.215E-9 2.689E-5 6.0533147,0.3715331,-6.4248478,7.1331228,-5.304969,-0.7155079 C01 [X(C16H15N1O2)] 0.1405511 0.8264813 -0.7835638 @ 0.000029142 -0.000010453 -0.000035910 0.000004964 -0.000071705 -0.000002958 0.000074312 -0.000029089 0.000038291 -0.000013384 0.000050604 -0.000003668 -0.000016825 -0.000032776 -0.000002359 0.000018746 0.000003260 0.000006958 0.000013525 -0.000026218 0.000003670 -0.000005998 0.000017433 -0.000002163 0.000026926 0.000006386 -0.000005543 -0.000007722 0.000002136 -0.000005616 -0.000090770 -0.000029129 -0.000001702 -0.000004354 0.000004481 0.000001592 0.000006804 -0.000006340 -0.000000120 0.000009643 0.000014729 0.000004246 0.000007055 -0.000004307 -0.000001226 -0.000003096 0.000006792 0.000003252 -0.000048582 0.000144044 -0.000063997 -0.000001110 0.000015991 0.000100052 0.000007079 -0.000004914 -0.000028104 0.000000576 -0.000007580 -0.000001918 0.000003013 -0.000006510 -0.000001192 -0.000005581 0.000005651 0.000003271 -0.000007942 -0.000009440 0.000006093 -0.000000583 0.000003263 -0.000002382 -0.000000101 -0.000003120 0.000003315 0.000000396 -0.000007341 0.000006769 0.000001277 0.000000597 0.000000201 0.000000710 -0.000004179 0.000002430 0.000008969 -0.000013868 -0.000020622 -0.000005115 -0.000008065 -0.000038698 -0.000005922 0.000004333 0.000008156 -0.000007914 0.000003774 -0.000000405 0.000007559 -0.000000793 0.000004751 0.000004304 -0.000007645 0.000025534 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,12,13,14,10,4,9,7,5,11,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000119276 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,15,16,12,13,14,10,4,9,7,5,11,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17894.inp" -scrdir="/scratch/" chk=000119276-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000119276 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000139 0.000027 0.034115 0.007960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.245785e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.4625875263 220 516 220 67 67 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,12,13,14,10,4,9,7,5,11,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594265 0.000000 1.456316 2.326712 0.000000 6.322677 5.092412 5.122189 0.000000 4.859132 4.222811 3.753984 1.524760 0.000000 5.029367 5.293530 4.264367 2.417647 1.427907 0.000000 7.143912 6.454685 6.126575 1.525219 2.385591 2.355883 0.000000 6.498957 6.539467 5.716110 2.420907 2.358928 1.473741 1.429802 0.000000 3.767487 2.885400 2.492561 2.634957 1.401547 2.471504 3.764189 3.695885 0.000000 4.147729 5.337371 3.758595 3.750624 2.453512 1.411064 3.743541 2.631923 2.861984 0.000000 2.442193 2.965137 1.437343 3.892587 2.427249 2.828001 4.752897 4.280100 1.426427 2.460649 0.000000 8.547957 7.723566 7.522740 2.651400 3.771856 3.690090 1.405470 2.461620 5.125910 5.027647 6.157053 0.000000 7.455070 7.872128 6.853659 3.761030 3.745822 2.627766 2.467897 1.413081 5.033121 3.339924 5.426900 2.859825 0.000000 2.743823 4.342124 2.459812 4.320513 2.810811 2.437251 4.740294 3.865194 2.473749 1.410195 1.424022 6.111428 4.728578 0.000000 9.291571 8.877430 8.415451 3.902278 4.754531 4.271718 2.433016 2.818738 6.153898 5.422106 6.997160 1.418286 2.460895 6.683852 0.000000 8.810516 8.939588 8.124968 4.328928 4.742270 3.860796 2.819858 2.433851 6.113641 4.730883 6.688668 2.462514 1.414378 6.100693 1.417568 0.000000 2.417058 1.265662 1.411020 5.631137 4.485390 5.293870 6.849670 6.677970 3.094910 5.010757 2.572188 8.199402 7.918455 3.793470 9.234757 9.110102 0.000000 2.695363 2.466208 2.492768 7.156650 5.983326 6.695982 8.359480 8.118124 4.599398 6.232615 3.886884 9.718366 9.307477 4.896982 10.729576 10.545109 1.530156 0.000000 4.228981 2.820816 3.826884 7.892028 6.915471 7.815874 9.224092 9.172141 5.523939 7.527017 5.106541 10.521724 10.437724 6.257264 11.640112 11.600194 2.538304 1.538719 0.000000 6.714535 4.999627 5.423728 1.107694 2.190205 3.176712 2.194808 3.182079 2.999627 4.435260 4.312623 3.026152 4.452257 4.885337 4.332880 4.903446 5.720552 7.241672 7.816470 0.000000 6.649465 5.214511 5.412885 1.107590 2.194029 3.186168 2.195752 3.189281 2.999087 4.449426 4.317738 3.021790 4.459005 4.898418 4.331432 4.906596 5.814904 7.304573 7.954303 1.774650 0.000000 4.152067 2.204645 2.724209 2.937881 2.184330 3.468319 4.319756 4.541631 1.090533 3.952255 2.183890 5.580032 5.929157 3.458168 6.752708 6.896434 2.803545 4.308386 4.967737 3.049880 3.054007 0.000000 4.752922 6.361730 4.628150 4.604980 3.455765 2.187750 4.288525 2.960088 3.957452 1.095575 3.448639 5.419680 3.187017 2.169633 5.536317 4.594697 5.941267 7.058448 8.417397 5.306202 5.326210 5.047596 0.000000 9.178328 7.952423 8.046172 2.947477 4.324615 4.535861 2.181027 3.460621 5.573349 5.923284 6.751850 1.096251 3.956048 6.893183 2.185324 3.454857 8.570105 10.097028 10.766019 3.075302 3.065961 5.833914 6.412627 0.000000 7.301116 8.203326 6.907373 4.608978 4.282229 2.950081 3.466873 2.188927 5.419471 3.181231 5.533233 3.955837 1.096027 4.583705 3.453354 2.182389 8.087392 9.385685 10.618069 5.318231 5.326897 6.411173 2.676140 5.052045 0.000000 2.339970 4.828102 2.664128 5.411604 3.902722 3.430161 5.772248 4.789016 3.456531 2.175579 2.177598 7.120003 5.477492 1.092497 7.593722 6.883372 4.032204 4.841984 6.305497 5.954879 5.980298 4.350454 2.498600 7.940680 5.145355 0.000000 10.382212 9.859728 9.486192 4.818597 5.793321 5.365975 3.427298 3.914491 7.185362 6.512358 8.074483 2.181380 3.448525 7.779641 1.095805 2.178663 10.269764 11.774302 12.644052 5.147887 5.144679 7.725369 6.588485 2.514130 4.351259 8.685593 0.000000 9.615035 9.959091 9.029349 5.423794 5.776215 4.786054 3.915692 3.429449 7.125218 5.481050 7.600225 3.450381 2.177420 6.883699 2.177723 1.095915 10.072336 11.477495 12.580056 5.983391 5.986891 7.946837 5.156678 4.352954 2.510534 7.570684 2.499784 0.000000 2.544901 3.173053 2.750381 7.619483 6.350448 6.890125 8.716179 8.336987 5.030647 6.257327 4.111876 10.095263 9.440186 4.885511 11.021486 10.727526 2.157000 1.106249 2.195907 7.689155 7.904331 4.912243 6.973404 10.551144 9.416569 4.635857 12.084404 11.609420 0.000000 2.612523 3.186614 2.741269 7.524748 6.311075 6.946986 8.682641 8.380685 4.953470 6.403992 4.148140 10.049335 9.530213 5.048899 11.024012 10.790761 2.164137 1.107731 2.191209 7.751214 7.577507 4.736897 7.178530 10.459286 9.559784 4.904354 12.076409 11.699804 1.758203 0.000000 4.728601 2.792474 4.130222 7.714640 6.876115 7.901636 9.116615 9.197572 5.502271 7.762769 5.302647 10.365396 10.514691 6.565577 11.548915 11.613269 2.809213 2.194087 1.103260 7.650638 7.628814 4.798393 8.715410 10.524848 10.780752 6.745300 12.520881 12.626241 3.115782 2.558394 0.000000 4.779716 3.915165 4.657935 8.968808 7.947404 8.783605 10.279441 10.170145 6.550908 8.392716 6.015487 11.591926 11.404702 7.068686 12.687841 12.601069 3.494266 2.180713 1.104644 8.912547 9.028146 6.042846 9.226705 11.856108 11.528334 6.984835 13.702873 13.561814 2.522882 2.525561 1.793683 0.000000 4.691254 2.759815 4.130599 7.794460 6.901109 7.842022 9.136626 9.147324 5.561007 7.634673 5.266369 10.397520 10.423362 6.434438 11.534747 11.543945 2.794007 2.190996 1.103012 7.572021 7.942856 4.959173 8.540617 10.602988 10.645328 6.548502 12.516515 12.532351 2.568590 3.110897 1.775402 1.792895 0.000000 0.999698 4.099339 1.969210 6.461469 5.018010 5.130496 7.232525 6.563298 4.004597 4.240722 2.746430 8.617902 7.477414 2.930736 9.328716 8.825418 2.965376 3.204351 4.708375 6.989198 6.670940 4.419306 4.794191 9.261413 7.301067 2.533448 10.412512 9.608412 3.250132 2.786194 5.052043 5.212395 5.325325 0.000000 C16H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,12,13,14,10,4,9,7,5,11,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2317870 0.1581321 0.1411122 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= 10440 NPrTT= 53745 LenC2= 8906 LenP2D= 28889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.427914674627 -821.961063731252 0.466850943375 -822.515762403771 -0.554698672519 -822.770564635038 -0.254802231267 -822.789379640535 -0.018815005497 -822.805238480852 -0.015858840316 -822.806292608486 -0.001054127634 -822.806376466177 -0.000083857691 -822.806404311114 -0.000027844937 -822.806406513937 -0.000002202823 -822.806439839400 -0.000033325462 -822.806438995925 0.000000843475 -822.806440365535 -0.000001369611 -822.806440370006 -0.000000004471 -822.806440451479 -0.000000081473 -822.806440456197 -0.000000004719 -822.806440456258 -0.000000000061 -822.806440456228 0.000000000030 -822.806440456 18 8.187174995012e+02 -4.507594055019e+03 1.570607527535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064287. IVT= 167262 IEndB= 167262 NGot= 4160749568 MDV= 3865082102 LenX= 3865082102 LenY= 3865033261 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907193. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 8.06D+02 2.34D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.47D+02 2.89D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.97D-01 9.48D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.78D-04 1.23D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.42D-08 2.68D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.95D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.95D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.693 -3.518 188.720 -2.908 -2.708 89.739 562.075 -6.120 430.538 -6.450 -8.361 145.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1657.700S 2017-08-25T17:14:35.000+02:00 -18.83203 -18.74672 -14.09479 -10.01209 -9.95987 -9.91446 -9.91148 -9.91101 -9.91065 -9.91060 -9.91036 -9.91014 -9.90862 -9.90514 -9.90491 -9.90472 -9.90448 -9.90436 -9.88337 -1.02144 -0.95193 -0.82341 -0.80387 -0.76426 -0.72907 -0.70800 -0.69113 -0.67428 -0.65540 -0.62530 -0.60367 -0.56980 -0.54660 -0.53736 -0.52317 -0.51675 -0.48646 -0.46411 -0.44428 -0.43437 -0.42982 -0.41524 -0.40055 -0.39761 -0.39273 -0.38837 -0.38232 -0.36882 -0.36569 -0.35907 -0.34587 -0.33411 -0.32921 -0.32629 -0.31806 -0.31713 -0.31283 -0.29996 -0.29671 -0.29228 -0.28563 -0.27025 -0.22956 -0.22731 -0.21889 -0.21208 -0.18401 -0.06724 -0.04616 -0.03251 -0.02750 -0.02063 0.00980 0.04160 0.07923 0.08505 0.09263 0.09374 0.10806 0.11862 0.12650 0.12943 0.13110 0.13659 0.14111 0.15020 0.16582 0.16925 0.17106 0.17822 0.18550 0.19203 0.19514 0.19746 0.20043 0.20725 0.22079 0.22297 0.23018 0.23240 0.25199 0.25703 0.26331 0.26876 0.27169 0.28321 0.28974 0.29110 0.29426 0.30037 0.30207 0.31340 0.32248 0.32847 0.33278 0.33797 0.34305 0.35434 0.35831 0.36604 0.36727 0.37283 0.37729 0.38270 0.38565 0.39954 0.40089 0.40452 0.41446 0.41817 0.42312 0.43254 0.43908 0.44668 0.45136 0.45642 0.46921 0.47842 0.50357 0.50591 0.52020 0.52191 0.52807 0.53477 0.53921 0.56108 0.57921 0.59152 0.60388 0.61607 0.62774 0.63528 0.64334 0.65214 0.66054 0.70305 0.72558 0.73509 0.74589 0.76728 0.78566 0.79215 0.79975 0.83313 0.84598 0.86130 0.88148 0.88887 0.91424 0.92604 0.93109 0.95069 0.95579 0.96820 0.97529 1.00203 1.01506 1.01862 1.03551 1.06272 1.08437 1.09652 1.10373 1.10866 1.13689 1.14443 1.16106 1.16667 1.19744 1.21349 1.22221 1.25201 1.29637 1.32968 1.41690 1.41780 1.43572 1.46372 1.47568 1.63350 1.69674 22.27654 22.41870 22.45334 22.53403 22.57625 22.58055 22.59723 22.62224 22.64825 22.65219 22.67249 22.70902 22.73652 22.75221 22.79269 22.82059 31.47444 41.43333 41.54591 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O 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 H H -0.371529 -0.257994 -0.215003 -0.696529 0.324575 0.181908 0.274845 0.186436 -0.571861 -0.379487 0.433570 -0.422099 -0.396901 -0.453152 -0.237674 -0.234354 0.213530 -0.472614 -0.667961 0.250314 0.246465 0.313576 0.239795 0.241439 0.237090 0.271589 0.225093 0.224856 0.255175 0.219581 0.227355 0.211261 0.233611 0.365094 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 O O N C C C C C C C C C C C C C C C C -0.006434 -0.257994 -0.215003 -0.199750 0.324575 0.181908 0.274845 0.186436 -0.258285 -0.139692 0.433570 -0.180660 -0.159811 -0.181563 -0.012581 -0.009498 0.213530 0.002141 0.004266 0.00000 -1.27505476e-01 8.19291087e-01 7.93319852e-01 3.39692917e+02 -3.51787976e+00 1.88719587e+02 -2.90798555e+00 -2.70752262e+00 8.97389708e+01 -8.9838 -4.3143 -0.0006 -0.0002 0.0006 1.3369 26.2916 39.2469 55.8551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2637 39.2122 55.8301 81.6590 96.2590 135.6194 157.0652 179.7578 189.8076 232.1819 237.4887 247.3409 283.4364 301.5459 333.6272 357.5272 365.8276 422.2909 434.3028 471.4413 499.4255 505.0147 535.9346 544.7401 566.5088 593.2258 620.2012 648.9660 687.9188 705.9141 739.3292 741.2261 776.5149 792.4852 803.3376 826.2882 841.1220 868.1273 894.8308 908.6189 938.9222 960.8993 971.2203 984.7909 992.9216 1005.5991 1024.5927 1028.0414 1076.1478 1076.9253 1097.2294 1126.3964 1131.5799 1143.4486 1168.1873 1182.0105 1190.3173 1203.5680 1234.2406 1242.8982 1283.3525 1298.0118 1307.9215 1321.6068 1350.7237 1378.3175 1392.2593 1396.4075 1425.9719 1435.0210 1442.8942 1444.9123 1463.5777 1467.5206 1478.9420 1483.1412 1583.1216 1590.1418 1595.0435 1620.8648 1623.8915 2984.6183 2991.6980 2999.5497 3028.9026 3041.5676 3095.2455 3104.4887 3120.4161 3127.3777 3135.6175 3141.2993 3160.3084 3179.6891 3194.5701 3432.6592 4.0378 6.0661 2.8594 2.4878 4.0147 3.7114 4.8333 4.6410 1.2393 5.0098 2.1368 4.9440 1.2419 3.5844 6.2159 4.4670 6.2830 2.7357 2.8649 6.3586 4.2240 3.3499 2.7293 6.1086 6.4860 3.4178 6.1111 5.9200 5.0926 3.1367 2.1318 3.1615 2.0643 1.3527 4.4606 5.2404 1.4754 1.3818 1.4808 3.8354 1.4796 1.4038 1.7964 1.3384 5.8628 2.0831 2.1356 3.0855 1.6976 2.3606 2.1026 1.9835 1.1509 1.7067 1.1485 1.6847 2.1283 1.9124 1.7877 1.1756 2.4280 1.5377 2.0644 1.3567 2.4225 6.7184 3.4153 1.2239 1.1703 1.1080 3.0428 3.1641 2.8348 1.0394 1.0553 3.5394 7.5000 6.7050 8.0492 7.3551 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