Gaussian 09 GINC-KIMIK2026 CBGUSER 000232546 EM64L-G09RevD.01 20-Dec-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 236.2055999999999 0 1 AuxInfo=1/0/N:16,9,10,7,14,15,11,12,17,6,13,8,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.1,15.1,16.1/rA:33SO1O1NN1CCC3CCC3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s1;s4;s7;s8;s8;;s11s13;s12s13;s13;s5s10;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9840.inp" -scrdir="/scratch/" chk=000232546.chk nprocshared=4 mem=7GB #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 000232546 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 2 3 4 8 6 9 17 7 18 19 10 20 21 11 12 22 23 24 17 25 26 14 27 15 28 14 15 16 29 30 31 32 33 1.4508 1.4583 1.7277 1.7202 1.481 1.4826 1.1567 1.5412 1.1147 1.1182 1.533 1.1094 1.1095 1.4016 1.3991 1.1031 1.1023 1.1093 1.4498 1.1337 1.1139 1.3925 1.097 1.3955 1.0955 1.4077 1.4052 1.4912 1.0898 1.0883 1.1009 1.1013 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 4 4 4 7 7 18 6 6 6 10 10 20 1 1 11 4 4 4 22 22 23 7 7 7 17 17 25 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 13 13 13 31 31 32 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 8 4 8 8 6 9 9 7 18 19 18 19 19 10 20 21 20 21 21 11 12 12 22 23 24 23 24 24 17 25 26 25 26 26 14 27 27 15 28 28 15 16 16 13 29 29 13 30 30 31 32 33 32 33 33 118.3681 105.5377 110.93 109.2991 108.8249 102.6848 119.4086 114.9821 114.8677 117.0146 108.4172 106.8378 110.4235 108.2558 105.198 114.4171 108.6231 110.0407 109.3589 108.5809 105.4377 120.1496 120.0595 119.7872 109.8397 113.8288 109.4725 108.2524 107.027 108.1855 112.5414 109.8551 110.0722 109.4336 110.0467 104.5904 120.247 120.0846 119.6676 120.2591 120.1073 119.6327 119.5179 119.7517 120.7298 120.1075 119.8235 120.0687 120.0753 119.8007 120.1238 111.5276 111.0852 113.1595 106.7848 106.9772 106.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 5 5 17 17 10 10 8 8 -1 -2 179.1635 estimate D2E/DX2|estimate D2E/DX2 179.7004 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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 9 9 9 1 1 1 6 6 6 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 12 12 1 1 11 11 8 8 27 27 8 8 28 28 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 6 9 6 9 6 9 11 12 11 12 11 12 7 18 19 7 18 19 22 23 24 22 23 24 10 20 21 10 20 21 10 20 21 17 25 26 17 25 26 17 25 26 14 27 14 27 15 28 15 28 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12 30 31 32 33 31 32 33 179.8783 37.2057 51.571 -91.1016 -63.8497 153.4777 -145.4185 33.8762 -13.5184 165.7763 102.2444 -78.461 -82.5336 43.101 156.0218 60.1796 -174.1859 -61.2651 -160.3827 78.0604 -43.1402 55.2237 -66.3332 172.4663 87.808 -149.7026 -34.7462 -36.8213 85.6682 -159.3755 -151.4915 -29.0021 85.9543 61.3358 -60.8648 -175.5163 -60.7529 177.0466 62.395 -175.3208 62.4787 -52.1728 -179.8007 0.5252 0.9027 -178.7714 179.9586 -0.3832 -0.7442 178.914 -0.4482 179.3658 179.2272 -0.9588 0.1326 179.9643 -179.5272 0.3045 -0.1646 -179.9782 -179.8863 0.3001 0.3224 -179.5087 -179.9587 0.2102 -53.7076 65.292 -174.3807 126.5741 -114.4263 5.901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8772 LenP2D= 28328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.77D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00357 0.00541 0.00634 0.00880 0.01062 0.01248 0.01514 0.01556 0.01862 0.02021 0.02076 0.02087 0.02111 0.02116 0.02129 0.02148 0.03393 0.04548 0.05100 0.05406 0.05738 0.05812 0.06851 0.07176 0.07311 0.07619 0.07922 0.08608 0.08736 0.09252 0.10574 0.10760 0.12390 0.12728 0.13306 0.13693 0.15764 0.15906 0.15998 0.16000 0.16001 0.16002 0.16004 0.16026 0.16077 0.16146 0.16305 0.16526 0.18463 0.20621 0.21549 0.21737 0.22001 0.23232 0.23492 0.24454 0.24966 0.24989 0.26753 0.28035 0.28861 0.29617 0.30907 0.31890 0.32162 0.32208 0.32668 0.32761 0.32782 0.33350 0.33379 0.33513 0.33567 0.33815 0.34008 0.34105 0.34184 0.34826 0.34993 0.36450 0.37412 0.37987 0.41310 0.41840 0.44995 0.45131 0.45848 0.50440 0.54405 0.61236 0.94018 1.26912 RFO step: Lambda=-4.19076903D-07. 1 2 0.00124981 0.00000092 0.00000085 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.07748 3.09889 3.57502 3.55064 2.80747 2.79300 2.25667 2.93582 2.09156 2.09668 2.93972 2.09168 2.08987 2.65442 2.65270 2.09061 2.09676 2.08475 2.78338 2.09422 2.09051 2.66684 2.06796 2.66938 2.06794 2.68475 2.68429 2.86773 2.07073 2.07064 2.08876 2.09047 2.08411 2.08075 1.80490 1.91531 2.00021 1.87776 1.75754 2.03151 1.94424 2.06455 2.08638 1.88743 1.81817 1.92214 1.88535 1.84819 2.02011 1.87091 1.92246 1.89749 1.88837 1.85779 2.06796 2.05717 2.15721 1.87263 2.00610 1.88984 1.89974 1.89062 1.90192 1.95706 1.93079 1.91572 1.87236 1.89723 1.88884 2.05216 2.11266 2.11832 2.05242 2.10539 2.12526 2.07270 2.09992 2.11049 2.11633 2.07635 2.09051 2.11544 2.08131 2.08643 1.94085 1.93640 1.95023 1.86770 1.88500 1.88032 3.11065 3.15057 -3.11498 0.72986 0.87507 -1.56328 -1.13440 2.71044 -2.56905 0.52986 -0.28038 2.81853 1.81907 -1.36520 -1.53374 0.68302 2.64358 0.85490 3.07166 -1.25097 -2.72728 1.44069 -0.69013 1.13226 -0.98295 -3.11378 1.40287 -2.76013 -0.74575 -0.79763 1.32256 -2.94625 -2.80847 -0.68828 1.32610 1.07115 -1.01826 -3.10146 -1.03474 -3.12415 1.07583 -3.04559 1.14818 -0.93501 3.11357 -0.01793 0.01728 -3.11422 -3.10939 0.01598 -0.01284 3.11253 -0.00950 3.13146 3.12197 -0.02026 0.00048 3.13917 -3.12470 0.01399 -0.00185 3.14038 -3.13073 0.01150 0.00651 -3.13217 3.13531 -0.00336 -0.93710 1.13951 -3.04491 2.21749 -1.98910 0.10967 -0.00017 -0.00017 0.00007 0.00017 0.00008 0.00012 -0.00005 0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00003 -0.00007 -0.00001 0.00007 0.00000 0.00008 0.00000 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00016 -0.00003 -0.00008 -0.00005 -0.00002 0.00001 0.00009 -0.00006 0.00000 -0.00001 -0.00003 0.00001 -0.00010 0.00005 0.00005 -0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 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 -0.00019 -0.00017 0.00147 -0.00013 0.00010 0.00009 -0.00008 0.00000 -0.00001 -0.00002 0.00001 -0.00006 -0.00001 0.00002 0.00004 0.00005 0.00008 -0.00009 -0.00009 -0.00013 0.00001 0.00008 0.00000 0.00008 0.00000 0.00002 0.00006 0.00006 0.00000 0.00000 0.00003 0.00003 0.00003 0.00013 -0.00001 0.00010 0.00010 -0.00003 -0.00036 -0.00039 -0.00051 -0.00023 0.00038 0.00003 -0.00029 0.00004 -0.00009 -0.00015 0.00005 -0.00020 0.00013 -0.00012 0.00014 -0.00001 -0.00006 0.00006 0.00002 -0.00013 0.00023 0.00005 -0.00012 0.00007 -0.00010 0.00013 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2.06439 2.08706 1.88744 1.81766 1.92209 1.88530 1.84799 2.02034 1.87056 1.92267 1.89746 1.88834 1.85773 2.06757 2.05742 2.15737 1.87244 2.00637 1.89020 1.89945 1.89081 1.90158 1.95732 1.93060 1.91558 1.87242 1.89726 1.88882 2.05208 2.11262 2.11844 2.05233 2.10558 2.12516 2.07273 2.09990 2.11048 2.11631 2.07637 2.09050 2.11543 2.08136 2.08639 1.94094 1.93647 1.95028 1.86765 1.88492 1.88024 3.11089 3.15040 -3.11678 0.72919 0.87280 -1.56442 -1.13598 2.70999 -2.56918 0.53026 -0.28006 2.81939 1.81881 -1.36493 -1.53380 0.68346 2.64356 0.85361 3.07087 -1.25221 -2.72980 1.43850 -0.69235 1.13107 -0.98381 -3.11466 1.40411 -2.75904 -0.74481 -0.79694 1.32309 -2.94587 -2.80749 -0.68745 1.32678 1.06970 -1.01982 -3.10278 -1.03587 -3.12539 1.07483 -3.04662 1.14705 -0.93591 3.11411 -0.01742 0.01725 -3.11428 -3.10982 0.01559 -0.01272 3.11269 -0.00952 3.13139 3.12197 -0.02030 0.00032 3.13917 -3.12489 0.01396 -0.00186 3.14042 -3.13078 0.01150 0.00661 -3.13223 3.13545 -0.00340 -0.93651 1.14013 -3.04431 2.21804 -1.98850 0.11025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000038 0.006265 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.040269e-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 1 1 1 1 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 2 3 4 8 6 9 17 7 18 19 10 20 21 11 12 22 23 24 17 25 26 14 27 15 28 14 15 16 29 30 31 32 33 1.6285 1.6399 1.8918 1.8789 1.4857 1.478 1.1942 1.5536 1.1068 1.1095 1.5556 1.1069 1.1059 1.4047 1.4037 1.1063 1.1096 1.1032 1.4729 1.1082 1.1062 1.4112 1.0943 1.4126 1.0943 1.4207 1.4205 1.5175 1.0958 1.0957 1.1053 1.1062 1.1029 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 2 2 2 3 3 4 1 1 6 4 4 4 7 7 18 6 6 6 10 10 20 1 1 11 4 4 4 22 22 23 7 7 7 17 17 25 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 13 13 13 31 31 32 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 8 4 8 8 6 9 9 7 18 19 18 19 19 10 20 21 20 21 21 11 12 12 22 23 24 23 24 24 17 25 26 25 26 26 14 27 27 15 28 28 15 16 16 13 29 29 13 30 30 31 32 33 32 33 33 119.2183 103.4132 109.7392 114.6037 107.5877 100.6997 116.397 111.3967 118.2899 119.5407 108.1416 104.1733 110.1307 108.0226 105.8935 115.7436 107.1953 110.1489 108.7183 108.1956 106.4435 118.4852 117.8673 123.5988 107.2937 114.9408 108.2796 108.8468 108.3245 108.9717 112.1311 110.626 109.7625 107.2785 108.7031 108.2227 117.5803 121.0464 121.3707 117.5948 120.63 121.7684 118.7568 120.3168 120.9223 121.2566 118.9659 119.7775 121.206 119.2501 119.5437 111.2027 110.9473 111.74 107.0113 108.0027 107.7343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 A58 5 17 10 8 -1 178.2269 -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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 9 9 9 1 1 1 6 6 6 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 12 12 1 1 11 11 8 8 27 27 8 8 28 28 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 6 9 6 9 6 9 11 12 11 12 11 12 7 18 19 7 18 19 22 23 24 22 23 24 10 20 21 10 20 21 10 20 21 17 25 26 17 25 26 17 25 26 14 27 14 27 15 28 15 28 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12 30 31 32 33 31 32 -178.4753 41.8178 50.1378 -89.5691 -64.9964 155.2967 -147.1957 30.3588 -16.0646 161.4899 104.2253 -78.2202 -87.8766 39.1342 151.4659 48.9823 175.993 -71.6752 -156.2616 82.5454 -39.5417 64.8739 -56.3191 -178.4062 80.3783 -158.1436 -42.7282 -45.7011 75.777 -168.8077 -160.9137 -39.4356 75.9797 61.3723 -58.3421 -177.7005 -59.2865 -179.0009 61.6407 -174.4996 65.7861 -53.5723 178.3946 -1.0271 0.9902 -178.4315 -178.155 0.9157 -0.7356 178.3351 -0.5442 179.4195 178.8756 -1.1608 0.0274 179.8609 -179.0321 0.8015 -0.1061 179.9306 -179.3778 0.6589 0.3732 -179.4599 179.6403 -0.1928 -53.6916 65.2889 -174.4605 127.0526 -113.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.2055999999999 AuxInfo=1/0/N:16,9,10,7,14,15,11,12,17,6,13,8,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.1,15.1,16.1/rA:33SO1O1NN1CCC3CCC3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s1;s4;s7;s8;s8;;s11s13;s12s13;s13;s5s10;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450781 0.000000 1.458272 2.498348 0.000000 1.727740 2.536283 2.603274 0.000000 4.998445 6.448101 4.440980 4.902685 0.000000 2.773294 3.912874 3.158609 1.480960 3.811824 0.000000 3.576406 4.743218 3.336000 2.577215 3.494397 1.541208 0.000000 1.720203 2.616654 2.589313 2.692478 4.672008 3.255218 4.348363 0.000000 2.710505 2.879052 3.437073 1.482597 6.103527 2.497598 3.118141 4.014996 0.000000 3.717528 5.021675 2.931531 3.414288 2.606407 2.584367 1.533046 4.348470 4.183989 0.000000 2.710221 3.829743 2.915526 3.610577 3.753868 3.675980 4.497346 1.401554 5.035077 4.104105 0.000000 2.706932 3.035961 3.869456 3.366452 5.778278 4.058335 5.385918 1.399064 4.522023 5.614599 2.422802 0.000000 4.524896 5.221393 5.183135 5.186054 5.421680 5.294604 6.448874 2.804693 6.566210 6.317886 2.426387 2.426371 0.000000 4.005195 4.981799 4.301560 4.772535 4.218704 4.705322 5.607674 2.422763 6.224490 5.218486 1.392536 2.798130 1.407685 0.000000 4.005441 4.401131 5.001566 4.593667 6.097364 5.014372 6.348165 2.423310 5.819668 6.480267 2.798599 1.395491 1.405173 2.430069 0.000000 6.016028 6.675015 6.629906 6.614112 6.301396 6.609034 7.745297 4.295829 7.993106 7.576309 3.787772 3.796559 1.491174 2.507688 2.517841 0.000000 4.292083 5.721005 3.628067 4.112314 1.156701 3.064358 2.481160 4.351576 5.181995 1.449783 3.702446 5.566226 5.699682 4.515434 6.143818 6.781739 0.000000 2.872256 4.171663 3.230856 2.116343 3.107545 1.114701 2.194741 2.754193 3.434153 2.697940 2.862477 3.584052 4.382134 3.732491 4.315934 5.634532 2.636732 0.000000 3.659766 4.609562 4.234453 2.098297 4.463532 1.118157 2.169167 4.005672 2.732633 3.472465 4.502691 4.519851 5.750437 5.356384 5.374923 6.964489 3.843121 1.773793 0.000000 4.609949 5.772006 4.423372 3.440479 3.588325 2.167538 1.109431 5.209962 3.875322 2.169942 5.260151 6.154916 7.032734 6.220627 6.999444 8.225235 2.748421 2.692490 2.307289 0.000000 3.732557 4.650577 3.461035 2.701210 4.503484 2.185924 1.109493 4.866460 2.698348 2.159899 5.216778 5.876252 7.230743 6.432596 6.983255 8.593144 3.416294 3.090908 2.686709 1.765538 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4.651790 6.532634 6.227080 4.689753 5.271813 4.000272 5.878656 7.369881 4.351460 0.000000 4.997658 6.173661 5.060731 5.812940 4.165051 5.515362 6.322370 3.402375 7.260971 5.952971 2.165673 3.931871 2.182994 1.095784 3.440567 2.754449 4.882092 4.456211 6.082005 6.631509 7.308997 7.825090 7.753432 7.543718 5.894394 6.892123 2.511773 5.025804 0.000000 4.992180 5.162759 6.204931 5.490982 7.294049 5.964656 7.426527 3.404570 6.601762 7.811524 3.932314 2.169930 2.180205 3.438969 1.095734 2.762666 7.433306 5.348604 6.081880 7.901179 8.074685 6.854083 7.558571 6.459115 7.571401 8.917247 5.026357 2.524280 4.348241 0.000000 6.682723 7.566663 7.263217 7.135701 6.385666 6.881318 8.000276 4.827986 8.559644 8.057301 4.181611 4.536553 2.176688 2.830132 3.326864 1.105325 7.075554 5.866858 7.057909 8.143996 8.966954 8.854641 9.295367 8.789032 8.121162 9.050845 4.940048 5.467163 2.735801 3.593198 0.000000 6.658674 7.317243 7.161108 7.536484 7.010436 7.564006 8.691630 4.819685 8.905786 8.567729 4.225633 4.475589 2.174166 2.903429 3.249661 1.106229 7.648962 6.590253 7.918535 9.030715 9.597417 9.356028 9.632402 8.946010 8.408253 9.582085 5.004093 5.376263 2.878705 3.469227 1.777902 0.000000 6.685817 7.200748 7.548564 7.225594 7.560644 7.307416 8.622982 4.838260 8.526543 8.817978 4.647392 4.075553 2.181525 3.470012 2.665879 1.102865 8.057807 6.432172 7.432081 8.907109 9.467920 8.789795 9.391900 8.555371 8.729543 9.882251 5.619138 4.779971 3.823424 2.412386 1.786494 1.784181 0.000000 0.5640030 0.3120257 0.2411053 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8699 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1123.02427079108 -1122.98629505943 0.037975731642 -1123.39075058365 -0.404455524220 -1123.52202996765 -0.131279384000 -1123.59143592693 -0.069405959272 -1123.59740718494 -0.005971258013 -1123.59904199315 -0.001634808212 -1123.59926425453 -0.000222261374 -1123.59926897457 -0.000004720044 -1123.59921053910 0.000058435469 -1123.59920981730 0.000000721798 -1123.59921117162 -0.000001354317 -1123.59921123932 -0.000000067699 -1123.59921127112 -0.000000031800 -1123.59921127557 -0.000000004449 -1123.59921127570 -0.000000000129 -1123.59921127572 -0.000000000022 -1123.59921127574 -0.000000000024 -1123.59921128 18 1.120677070119e+03 -5.438857154808e+03 1.792978648180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.20845200e-01 3.26238297e-01 1.33127039e+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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026076871 -0.026052581 0.104286176 0.054849286 0.153411561 -0.075355710 -0.113863622 -0.099293127 -0.088609762 -0.020633132 0.017675161 0.044934497 0.042148712 -0.070328044 0.023792574 0.010438400 -0.002403527 0.008732620 -0.007845532 0.005852662 0.006073988 0.047939204 -0.036727900 0.015005503 0.008445380 0.008020325 -0.004544482 -0.012440021 0.007162070 -0.024400093 -0.017512235 -0.005858375 -0.005587259 0.000356488 0.018722281 0.000900498 0.003962920 -0.003683215 0.001917114 0.002103462 -0.001803766 0.000182318 0.000478452 0.000800027 -0.000448987 0.010900914 -0.008206145 0.003453052 -0.037825253 0.058213764 -0.022353039 -0.003305506 0.002882595 0.000116281 0.001325204 0.000173652 -0.007371173 0.001647512 -0.000566412 -0.001071942 0.001620254 -0.002077034 0.000281651 0.001621251 -0.003249165 0.002244951 -0.003909433 -0.000284599 -0.002033058 -0.001745080 -0.004085177 0.001064322 -0.002483813 -0.004679679 0.014612208 0.003682271 -0.002047271 0.003698310 0.000850633 0.001484941 0.000003583 -0.001535040 0.000462311 -0.000504231 -0.000514444 -0.003404464 -0.000093125 0.003820030 0.001600000 0.001371488 -0.001301198 -0.002681615 0.001568318 0.000908448 -0.002328797 -0.002671274 0.001738618 0.003299545 0.000804683 0.153411561 0.031319234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1123.67252372614 -1123.67253640329 -0.000012677154 -1123.67252234726 0.000014056031 -1123.67254613684 -0.000023789578 -1123.67254739469 -0.000001257854 -1123.67254748595 -0.000000091254 -1123.67254750430 -0.000000018351 -1123.67254750589 -0.000000001595 -1123.67254750598 -0.000000000084 -1123.67254750598 -0.000000000004 -1123.67254750599 -0.000000000009 -1123.67254751 11 1.118943408609e+03 -5.340986298930e+03 1.745575554710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.298100 -18.765476 -18.764936 -14.043017 -14.013456 -9.961542 -9.953398 -9.949962 -9.941660 -9.940151 -9.937008 -9.933875 -9.933721 -9.928716 -9.927568 -9.926033 -9.907692 -7.889075 -5.908869 -5.907406 -5.906171 -0.973146 -0.877932 -0.849235 -0.837193 -0.809081 -0.742887 -0.734301 -0.701936 -0.673427 -0.671575 -0.628354 -0.602230 -0.575392 -0.555139 -0.532684 -0.492863 -0.466038 -0.463029 -0.444718 -0.438876 -0.430050 -0.422969 -0.412017 -0.408337 -0.400106 -0.391444 -0.390746 -0.386021 -0.362574 -0.356984 -0.354482 -0.344623 -0.342289 -0.336007 -0.334444 -0.323137 -0.301189 -0.290526 -0.287162 -0.261985 -0.252755 -0.250990 -0.244866 -0.240160 -0.237954 -0.206043 -0.093519 -0.077077 -0.061075 -0.018434 -0.015368 -0.007861 -0.002180 0.010198 0.068591 0.072744 0.075422 0.081452 0.093246 0.097287 0.098956 0.110199 0.118017 0.124117 0.133677 0.139512 0.140006 0.143929 0.150719 0.164697 0.167148 0.171616 0.176579 0.185580 0.188452 0.193023 0.202305 0.204195 0.211689 0.229022 0.234165 0.241401 0.253676 0.255951 0.269887 0.284452 0.294912 0.304182 0.310133 0.315114 0.321320 0.328026 0.334319 0.339263 0.344975 0.352277 0.356739 0.363155 0.364741 0.376511 0.381774 0.391040 0.399325 0.402343 0.410349 0.413559 0.427653 0.451932 0.459416 0.473481 0.477345 0.480829 0.492969 0.512484 0.532039 0.563006 0.578533 0.586561 0.602602 0.614625 0.615603 0.637364 0.640908 0.650584 0.670011 0.680844 0.690015 0.721132 0.731660 0.744538 0.784459 0.805292 0.825042 0.833181 0.853538 0.860978 0.879231 0.884824 0.919717 0.932500 0.941933 0.945011 0.974145 0.984274 1.002979 1.009830 1.034920 1.041725 1.053264 1.064444 1.069849 1.085822 1.102486 1.112838 1.154434 1.172517 1.179966 1.216146 1.219041 1.264232 1.274765 1.308818 1.343354 1.372820 1.404014 1.447711 1.496895 1.561559 5.086564 5.126930 5.161308 7.408255 22.279859 22.426490 22.499350 22.513144 22.555055 22.564396 22.597284 22.621207 22.637554 22.639755 22.686940 22.764852 31.445918 31.499881 41.442485 41.451954 191.651260 121.098175 29.118807 29.118748 22.048971 22.047718 15.953197 15.958574 15.950015 15.956730 15.956714 15.954591 15.954088 15.957493 15.955048 15.958183 15.954736 15.955901 18.407416 17.469947 17.475240 17.476875 2.552598 2.843256 1.898187 2.209383 1.528339 1.517848 1.661721 1.624331 1.627072 1.885199 1.648593 1.831661 1.465789 1.540650 1.584168 1.352510 1.718275 1.268289 1.365293 1.121687 1.516852 1.378770 1.292279 1.459156 1.185141 2.290755 0.969620 1.259611 1.214310 1.185012 1.236306 1.117307 1.307122 1.529674 1.248323 1.346620 1.896652 1.464377 1.465078 2.020344 1.832116 1.340665 1.676396 2.056642 2.291389 1.919175 3.063602 1.996232 1.407779 2.572367 1.749852 1.797083 2.692854 2.890490 1.399503 1.320926 1.655621 1.161843 1.308549 1.245648 1.212741 1.249267 1.251710 1.152170 1.218229 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-0.01352 0.03147 0.00016 -0.00217 -0.10117 -0.03471 -0.11427 -0.05314 0.04714 -0.00983 0.00409 0.00144 0.00141 -0.00486 -0.01259 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74106 1.22732 0.97845 1.00445 1.14336 0.59642 1.79767 1.79664 1.79574 0.20922 0.20833 0.20996 0.70613 0.70370 0.67571 0.47435 0.33378 0.46445 1.13286 0.85889 0.97995 1.01697 1.18440 0.91508 1.16212 0.48471 0.33907 0.46181 1.13284 0.85893 0.97626 1.01423 1.08493 1.08105 1.10034 0.42538 0.42455 0.44069 1.15972 0.83059 0.84963 0.80007 1.14403 0.91891 0.84728 0.38988 0.11505 0.23610 1.16041 0.82964 0.94894 0.75432 0.88884 0.99920 0.82948 0.21667 0.18272 0.23655 1.17434 0.81421 0.73236 0.63674 0.88876 0.87104 0.86694 0.09750 0.16769 0.14558 1.17430 0.81428 0.72530 0.62879 0.87638 0.89556 0.88260 0.10131 0.14039 0.13304 1.17444 0.81389 0.74945 0.57437 0.82383 0.89817 0.85334 0.01466 -0.06555 0.21312 1.17425 0.81441 0.73331 0.70026 0.91182 0.81427 0.96291 0.17828 0.10539 0.21876 1.17422 0.81423 0.72553 0.66603 0.91851 0.83537 0.94454 0.13935 0.07850 0.14477 1.17439 0.81399 0.75737 0.54441 0.94530 0.90421 0.76354 0.14291 -0.02560 0.21286 1.17439 0.81404 0.75702 0.53595 0.88485 0.96586 0.76033 -0.03157 0.19918 0.17470 1.17446 0.81404 0.76296 0.38954 0.89556 0.91361 0.74899 -0.13066 -0.18572 0.16830 1.17439 0.81405 0.75274 0.56130 0.89203 0.94362 0.77566 0.00925 0.20839 0.21442 1.17441 0.81406 0.75392 0.55170 0.91466 0.91295 0.78011 0.19464 0.05505 0.24485 1.17418 0.81433 0.72335 0.73438 0.88966 0.91996 0.92567 0.17589 0.21732 0.22386 1.17471 0.81382 0.79233 0.33417 0.81609 0.90248 0.76986 0.18533 0.12910 0.21206 0.51118 0.22262 0.50919 0.24695 0.51088 0.26855 0.51304 0.25822 0.50690 0.25252 0.51211 0.27016 0.50288 0.21227 0.49227 0.19996 0.50508 0.24856 0.50466 0.19403 0.50798 0.21065 0.51316 0.23472 0.51463 0.24133 0.50700 0.25595 0.50602 0.25261 0.51078 0.26185 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.933259 -0.535870 -0.539193 -0.291261 -0.046773 -0.395153 -0.371952 -0.049702 -0.613667 -0.441044 -0.233380 -0.234748 0.448918 -0.345841 -0.396342 -0.798614 -0.129937 0.266199 0.243855 0.220575 0.228743 0.240585 0.217728 0.284850 0.307772 0.246362 0.301306 0.281371 0.252118 0.244038 0.237060 0.241372 0.227368 0.00000 3.66831264e-01 3.20048021e-01 1.90721637e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9324 0.8135 4.8477 5.0031 -83.5421 -118.1266 -116.1666 -13.0163 -3.1751 10.7948 22.4030 -12.1815 -10.2215 -13.0163 -3.1751 10.7948 -30.7293 -47.8520 -7.6312 3.7784 -25.5437 14.2383 -24.9348 -32.4146 4.6012 -7.2505 -3302.8381 -2133.8420 -729.8898 241.9059 149.0046 137.8702 189.1753 80.7289 119.1429 -909.3416 -764.1228 -492.0209 40.3611 50.8011 86.0243 0 -1123.6725475 3.659E-9 5.942E-5 16.6560998,-9.0566394,-7.5994603,-9.6772674,-2.3606002,8.0256664 C01 [X(C12H16N2O2S1)] 0.3668313 0.320048 1.9072164 @ -0.000148331 0.000165031 -0.000287958 -0.000053722 -0.000148026 0.000062855 0.000113965 0.000062427 0.000114673 0.000069475 -0.000012608 0.000083677 -0.000023808 0.000036118 -0.000010094 -0.000036028 -0.000069630 0.000000494 -0.000043819 0.000036503 -0.000026756 0.000218749 -0.000097327 0.000058255 0.000042108 0.000096403 -0.000006183 -0.000003291 -0.000050841 -0.000069396 -0.000127054 0.000007656 -0.000032959 -0.000092959 0.000061465 -0.000011310 0.000002783 0.000007210 0.000006434 0.000037406 -0.000025559 0.000016050 0.000051088 -0.000002904 0.000007024 -0.000017478 0.000003973 -0.000004053 0.000012275 -0.000015443 -0.000005632 -0.000017047 0.000001505 0.000014105 0.000016475 0.000006348 -0.000035887 0.000027935 0.000010608 0.000012951 0.000000629 -0.000044301 0.000012583 -0.000019218 -0.000019091 0.000003586 -0.000037756 0.000024633 -0.000017533 -0.000051775 -0.000000078 0.000010184 -0.000016001 -0.000033594 0.000063856 0.000010737 0.000002935 0.000009165 0.000001140 0.000013876 -0.000003560 0.000015046 0.000001290 0.000007163 0.000005824 -0.000003477 0.000001902 0.000008360 0.000000040 0.000005673 0.000008780 -0.000017079 0.000014769 0.000021990 -0.000008331 -0.000009748 0.000023520 0.000010267 0.000015669 236.2055999999999 AuxInfo=1/0/N:16,9,10,7,14,15,11,12,17,6,13,8,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.1,15.1,16.1/rA:33SO1O1NN1CCC3CCC3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s1;s4;s7;s8;s8;;s11s13;s12s13;s13;s5s10;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000232546 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:16,9,10,7,14,15,11,12,17,6,13,8,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.1,15.1,16.1/rA:33SO1O1NN1CCC3CCC3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s1;s4;s7;s8;s8;;s11s13;s12s13;s13;s5s10;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10626.inp" -scrdir="/scratch/" chk=000232546-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232546 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000301 0.000070 0.070156 0.026852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.7947656989 210 484 210 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 33 33 33 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 0 236.2055999999999 AuxInfo=1/0/N:16,9,10,7,14,15,11,12,17,6,13,8,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.1,15.1,16.1/rA:33SO1O1NN1CCC3CCC3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s1;s4;s7;s8;s8;;s11s13;s12s13;s13;s5s10;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628533 0.000000 1.639864 2.819308 0.000000 1.891820 2.767754 2.975126 0.000000 4.788854 6.410687 4.075449 4.880372 0.000000 2.878411 4.132843 3.451974 1.485651 3.876915 0.000000 3.754136 5.046725 3.699008 2.626154 3.548236 1.553571 0.000000 1.878920 2.872166 2.842803 2.903311 4.584523 3.394018 4.576937 0.000000 2.793493 3.007192 3.712333 1.477992 6.035022 2.544195 3.150650 4.200756 0.000000 3.801021 5.226636 3.080041 3.435189 2.666734 2.633059 1.555630 4.635454 4.064902 0.000000 2.832115 4.081439 3.086550 3.810289 3.675923 3.821353 4.742548 1.404657 5.203142 4.481228 0.000000 2.822506 3.181919 4.104514 3.519154 5.819588 4.178359 5.571244 1.403748 4.668714 5.879504 2.475043 0.000000 4.677375 5.432040 5.401010 5.387092 5.629843 5.467688 6.694203 2.798934 6.758639 6.745607 2.467917 2.468263 0.000000 4.141128 5.217558 4.482047 4.974278 4.344680 4.871336 5.866581 2.408364 6.405352 5.668475 1.411234 2.836097 1.420708 0.000000 4.135813 4.557498 5.227401 4.760914 6.245996 5.156760 6.550389 2.408921 5.987704 6.817587 2.836602 1.412577 1.420467 2.444974 0.000000 6.194748 6.898623 6.864564 6.838830 6.632976 6.814870 8.020033 4.316445 8.214314 8.065894 3.853904 3.859773 1.517539 2.549104 2.556576 0.000000 4.186032 5.776073 3.427592 4.101191 1.194177 3.122200 2.513125 4.432846 5.088577 1.472900 3.852423 5.715065 6.029100 4.819203 6.392274 7.205997 0.000000 2.889457 4.333378 3.380443 2.110959 3.185301 1.106804 2.195944 2.812613 3.454813 2.796856 2.942006 3.683564 4.558484 3.875848 4.462160 5.859119 2.730111 0.000000 3.739447 4.786034 4.522093 2.060436 4.631949 1.109513 2.170531 4.055714 2.830443 3.533944 4.558762 4.547994 5.814578 5.419235 5.414976 7.059017 3.975130 1.768790 0.000000 4.734724 6.058526 4.705102 3.486385 3.608275 2.157654 1.106868 5.298998 4.021705 2.179518 5.323046 6.222975 7.094888 6.280900 7.054934 8.305707 2.753046 2.602573 2.335478 0.000000 4.072299 5.100624 4.052817 2.808900 4.555985 2.195512 1.105913 5.225220 2.767919 2.171970 5.584524 6.147227 7.545184 6.782638 7.250998 8.920250 3.442410 3.104171 2.616996 1.772346 0.000000 3.722894 3.883561 4.743405 2.092966 6.601863 2.821097 3.479322 4.858205 1.106304 4.687547 5.873993 5.128119 7.184565 6.958574 6.353062 8.569069 5.683663 3.801437 2.659753 4.113296 3.033884 0.000000 3.256343 3.584245 3.696378 2.190575 5.969315 2.878567 2.901596 4.862238 1.109557 3.650392 5.696831 5.538491 7.514017 6.988865 6.864780 8.991095 4.897340 3.854806 3.306129 3.818212 2.223441 1.802247 0.000000 2.770437 2.361493 3.843599 2.103417 6.766428 3.455404 4.163857 4.256952 1.103203 4.889712 5.424526 4.552213 6.848152 6.613968 5.930781 8.312274 5.865332 4.212469 3.775908 5.087018 3.796919 1.791200 1.801129 0.000000 3.122036 4.447239 2.136319 3.205073 3.172606 2.894662 2.205158 4.231624 3.755378 1.108216 4.205306 5.521134 6.589182 5.521785 6.569555 7.985801 2.089786 3.079564 3.936559 3.105583 2.556556 4.588785 3.314140 4.383410 0.000000 4.792803 6.125387 3.922235 4.377003 3.210493 3.568859 2.192607 5.727387 4.767067 1.106248 5.529943 6.979811 7.813735 6.692143 7.921131 9.104898 2.106701 3.833106 4.341317 2.523241 2.462589 5.332998 4.144067 5.611310 1.794064 0.000000 2.952832 4.382280 2.618479 3.953230 2.840541 3.781433 4.352329 2.180845 5.281377 3.769182 1.094315 3.460820 3.464821 2.190202 3.930696 4.738004 3.026423 2.942816 4.673319 4.944238 5.218086 6.039632 5.566828 5.600559 3.480369 4.741782 0.000000 2.929324 2.768654 4.435735 3.440108 6.620975 4.391661 5.824461 2.175616 4.307960 6.295104 3.458009 1.094305 3.467835 3.930076 2.195576 4.750344 6.360693 4.156490 4.651790 6.532634 6.227080 4.689752 5.271813 4.000272 5.878657 7.369880 4.351460 0.000000 4.997658 6.173661 5.060731 5.812940 4.165051 5.515362 6.322370 3.402376 7.260972 5.952971 2.165674 3.931872 2.182994 1.095784 3.440567 2.754450 4.882091 4.456211 6.082006 6.631509 7.308998 7.825089 7.753432 7.543718 5.894394 6.892123 2.511774 5.025804 0.000000 4.992180 5.162758 6.204931 5.490982 7.294049 5.964656 7.426527 3.404570 6.601762 7.811523 3.932314 2.169930 2.180205 3.438969 1.095734 2.762666 7.433306 5.348605 6.081880 7.901179 8.074685 6.854082 7.558571 6.459115 7.571402 8.917247 5.026357 2.524280 4.348241 0.000000 6.682723 7.566663 7.263217 7.135701 6.385666 6.881318 8.000276 4.827987 8.559644 8.057301 4.181611 4.536554 2.176689 2.830132 3.326863 1.105325 7.075553 5.866858 7.057910 8.143996 8.966955 8.854641 9.295368 8.789033 8.121162 9.050845 4.940048 5.467164 2.735801 3.593198 0.000000 6.658674 7.317242 7.161108 7.536484 7.010437 7.564005 8.691630 4.819685 8.905786 8.567729 4.225634 4.475589 2.174166 2.903428 3.249660 1.106228 7.648962 6.590253 7.918535 9.030714 9.597418 9.356028 9.632403 8.946010 8.408253 9.582085 5.004093 5.376262 2.878706 3.469226 1.777903 0.000000 6.685817 7.200748 7.548564 7.225594 7.560645 7.307416 8.622982 4.838261 8.526544 8.817978 4.647392 4.075553 2.181526 3.470012 2.665879 1.102865 8.057807 6.432173 7.432082 8.907109 9.467920 8.789795 9.391901 8.555371 8.729543 9.882251 5.619138 4.779971 3.823425 2.412386 1.786495 1.784180 0.000000 C12H16N2O2S 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 0 236.2055999999999 AuxInfo=1/0/N:16,9,10,7,14,15,11,12,17,6,13,8,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.1,15.1,16.1/rA:33SO1O1NN1CCC3CCC3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s1;s4;s7;s8;s8;;s11s13;s12s13;s13;s5s10;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5640029 0.3120257 0.2411052 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= 9591 NPrTT= 47990 LenC2= 8699 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1123.05242098856 -1122.56209074614 0.490330242425 -1123.00274990125 -0.440659155108 -1123.32685549894 -0.324105597696 -1123.63694773351 -0.310092234573 -1123.64034197247 -0.003394238954 -1123.66377290932 -0.023430936850 -1123.67188446276 -0.008111553440 -1123.67240743272 -0.000522969964 -1123.67253727749 -0.000129844769 -1123.67256141912 -0.000024141633 -1123.67255791467 0.000003504456 -1123.67255639124 0.000001523431 -1123.67255835973 -0.000001968489 -1123.67255840838 -0.000000048651 -1123.67255851634 -0.000000107964 -1123.67255854972 -0.000000033381 -1123.67255855158 -0.000000001858 -1123.67255855174 -0.000000000157 -1123.67255855171 0.000000000028 -1123.67255855 20 1.118943301517e+03 -5.340986116200e+03 1.745575490433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139751. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 3.34D+02 8.51D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 2.38D+02 4.73D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 6.75D-01 1.26D-01. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 4.91D-04 2.36D-03. 66 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 3.86D-08 4.57D-05. 7 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 5.13D-12 3.49D-07. 3 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.08D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.907 -18.262 171.919 -3.863 -10.301 125.865 354.583 -37.110 377.305 -22.702 -39.859 275.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2304S 2017-12-20T03:40:33.000+01:00 -88.29810 -18.76548 -18.76492 -14.04304 -14.01345 -9.96154 -9.95341 -9.94996 -9.94166 -9.94015 -9.93700 -9.93388 -9.93372 -9.92872 -9.92758 -9.92603 -9.90769 -7.88907 -5.90887 -5.90740 -5.90617 -0.97314 -0.87793 -0.84924 -0.83719 -0.80908 -0.74289 -0.73430 -0.70193 -0.67343 -0.67158 -0.62835 -0.60223 -0.57539 -0.55514 -0.53269 -0.49287 -0.46604 -0.46303 -0.44472 -0.43888 -0.43005 -0.42297 -0.41202 -0.40834 -0.40010 -0.39144 -0.39075 -0.38602 -0.36257 -0.35698 -0.35448 -0.34462 -0.34229 -0.33601 -0.33444 -0.32314 -0.30118 -0.29052 -0.28716 -0.26198 -0.25276 -0.25099 -0.24487 -0.24016 -0.23795 -0.20605 -0.09352 -0.07707 -0.06107 -0.01844 -0.01537 -0.00786 -0.00218 0.01019 0.06859 0.07274 0.07542 0.08146 0.09325 0.09729 0.09896 0.11020 0.11802 0.12412 0.13368 0.13951 0.14001 0.14393 0.15072 0.16470 0.16716 0.17162 0.17658 0.18558 0.18845 0.19302 0.20231 0.20420 0.21169 0.22902 0.23418 0.24140 0.25368 0.25596 0.26991 0.28446 0.29492 0.30416 0.31014 0.31513 0.32134 0.32803 0.33431 0.33927 0.34498 0.35232 0.35674 0.36317 0.36474 0.37653 0.38178 0.39103 0.39934 0.40236 0.41036 0.41355 0.42765 0.45191 0.45940 0.47348 0.47736 0.48084 0.49296 0.51248 0.53205 0.56300 0.57852 0.58655 0.60261 0.61462 0.61560 0.63738 0.64091 0.65057 0.67000 0.68081 0.69001 0.72113 0.73167 0.74452 0.78446 0.80529 0.82505 0.83319 0.85354 0.86096 0.87924 0.88482 0.91972 0.93250 0.94191 0.94502 0.97416 0.98430 1.00299 1.00985 1.03491 1.04175 1.05327 1.06443 1.06986 1.08583 1.10249 1.11284 1.15444 1.17252 1.17998 1.21617 1.21904 1.26424 1.27476 1.30884 1.34338 1.37285 1.40403 1.44773 1.49689 1.56155 5.08656 5.12691 5.16132 7.40826 22.27986 22.42649 22.49934 22.51314 22.55505 22.56439 22.59728 22.62120 22.63755 22.63975 22.68694 22.76485 31.44590 31.49989 41.44249 41.45195 191.65126 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.933166 -0.535838 -0.539174 -0.291294 -0.046854 -0.395135 -0.371935 -0.049635 -0.613613 -0.441031 -0.233446 -0.234761 0.448902 -0.345789 -0.396397 -0.798566 -0.129836 0.266189 0.243860 0.220560 0.228721 0.240561 0.217724 0.284868 0.307774 0.246364 0.301322 0.281370 0.252108 0.244038 0.237048 0.241365 0.227363 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 S O O N N C C C C C C C C C C C C 0.933166 -0.535838 -0.539174 -0.291294 -0.046854 0.114914 0.077346 -0.049635 0.129539 0.113107 0.067877 0.046610 0.448902 -0.093681 -0.152360 -0.092790 -0.129836 0.00000 -1.65282164e-01 1.10898737e-02 1.96141322e+00 2.13907200e+02 -1.82617499e+01 1.71919108e+02 -3.86264246e+00 -1.03008710e+01 1.25864686e+02 -17.9231 -10.0211 -0.0016 -0.0010 0.0015 6.0873 11.9435 24.7152 42.7132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.6450 24.5626 42.6041 47.3773 58.0013 73.0080 118.7841 122.4248 148.9114 165.0691 173.4122 215.2873 225.3561 240.9282 259.9333 269.2696 298.3593 311.5180 335.2249 370.2885 380.7320 388.3204 402.7308 406.9313 467.2018 501.3257 528.8702 570.6866 598.2559 622.1242 707.5997 754.3751 776.5605 796.4162 800.6390 826.6554 850.3480 872.7074 880.4073 923.2749 960.7773 982.1321 989.0414 991.0485 996.8509 1028.4855 1050.1967 1054.7619 1078.2383 1083.6556 1122.7568 1126.1353 1172.4406 1188.0480 1214.6388 1220.0427 1230.9474 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